CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721505	0	40	-1.0	-51.31	325.26	2.59	-48.72
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CCC(F)F)=C1	REAL250004721506	0	33	-1.0	-49.76	295.96	3.34	-46.42
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721507	0	37	-1.0	-52.46	311.83	4.54	-47.92
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CC2OCCO2)=C1	REAL250004721508	0	36	-1.0	-53.84	308.93	1.81	-52.03
COC(C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C)C1CC1	REAL250004721509	0	38	-1.0	-53.82	326.90	3.94	-49.88
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C[C@H]2CCOC2)=C1	REAL250004721510	0	38	-1.0	-51.05	316.04	2.36	-48.69
CSC1(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2C)CC1	REAL250004721511	0	35	-1.0	-52.10	316.26	4.26	-47.84
CCC(C)CCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721512	0	42	-1.0	-51.21	340.59	5.03	-46.18
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C2)=C1	REAL250004721513	0	40	-1.0	-52.84	328.82	4.71	-48.13
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)COC(F)F)=C1	REAL250004721514	0	31	-1.0	-51.18	286.12	2.06	-49.12
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2=NN(C)N=C2)=C1	REAL250004721515	0	33	-1.0	-53.82	298.18	0.73	-53.09
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721516	0	37	-1.0	-53.30	315.10	4.53	-48.77
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2CC2(F)F)=C1	REAL250004721517	0	31	-1.0	-50.68	285.31	3.25	-47.43
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CCCC(C)C)=C1	REAL250004721518	0	42	-1.0	-51.23	343.86	5.14	-46.09
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2=NSC=C2)=C1	REAL250004721519	0	30	-1.0	-56.20	284.42	2.05	-54.15
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721520	0	36	-1.0	-56.09	322.38	3.89	-52.20
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721521	0	37	-1.0	-52.97	312.81	4.40	-48.57
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721522	0	37	-1.0	-51.57	310.99	3.92	-47.65
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CSC2CC2)=C1	REAL250004721523	0	35	-1.0	-52.27	316.91	4.44	-47.83
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)=C1	REAL250004721524	0	38	-1.0	-53.66	325.99	5.34	-48.32
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721525	0	40	-1.0	-52.34	331.39	4.62	-47.72
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721526	0	37	-1.0	-52.53	309.62	4.54	-47.99
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CC2(C#N)CC2)=C1	REAL250004721528	0	35	-1.0	-59.13	309.76	3.95	-55.18
CCCC(OC)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721529	0	40	-1.0	-54.02	332.91	3.84	-50.18
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2)=C1	REAL250004721530	0	34	-1.0	-62.47	303.29	2.36	-60.11
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721531	0	40	-1.0	-53.29	336.60	5.30	-47.99
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2=CN=CS2)=C1	REAL250004721532	0	30	-1.0	-52.31	285.58	1.76	-50.55
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CCCC2CC2)=C1	REAL250004721533	0	40	-1.0	-51.20	336.41	5.41	-45.79
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CC2CC2C)=C1	REAL250004721534	0	37	-1.0	-51.67	314.11	4.53	-47.14
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=N2)=C1	REAL250004721535	0	33	-1.0	-56.52	298.79	0.88	-55.64
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2=CN=CN2C)=C1	REAL250004721536	0	34	-1.0	-54.00	298.57	4.22	-49.78
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721537	0	38	-1.0	-50.85	325.69	4.61	-46.24
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2(CCF)CC2)=C1	REAL250004721538	0	37	-1.0	-50.97	321.28	4.40	-46.57
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C(C)(C)C2CC2)=C1	REAL250004721539	0	40	-1.0	-53.27	325.75	4.77	-48.50
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C(C)C2CCC2)=C1	REAL250004721540	0	40	-1.0	-52.53	328.23	5.14	-47.39
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])=C1	REAL250004721541	0	33	-1.0	-46.48	301.27	3.44	-43.04
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2CC23CC3)=C1	REAL250004721542	0	35	-1.0	-53.68	304.77	4.56	-49.12
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C(F)=C2CCC2)=C1	REAL250004721543	0	35	-1.0	-52.90	307.28	4.38	-48.52
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2(C)CC2F)=C1	REAL250004721544	0	34	-1.0	-57.17	296.71	3.87	-53.30
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721545	0	40	-1.0	-51.03	326.86	4.46	-46.57
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2(F)CC2)=C1	REAL250004721546	0	31	-1.0	-50.52	278.98	3.14	-47.38
COC1(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2C)CC1	REAL250004721547	0	35	-1.0	-52.49	304.51	1.98	-50.51
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2CCC(=O)C2)=C1	REAL250004721548	0	36	-1.0	-49.26	308.84	3.31	-45.95
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2(CF)CCC2)=C1	REAL250004721549	0	37	-1.0	-55.08	311.61	4.49	-50.59
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CCCCC#N)=C1	REAL250004721550	0	37	-1.0	-51.51	325.65	4.37	-47.14
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2(CF)CC2)=C1	REAL250004721551	0	34	-1.0	-55.79	296.20	4.16	-51.63
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC3)=C1	REAL250004721552	0	36	-1.0	-50.70	308.55	2.35	-48.35
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721553	0	42	-1.0	-53.09	337.95	4.78	-48.31
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2CC3CC3C2)=C1	REAL250004721554	0	38	-1.0	-52.66	316.10	4.94	-47.72
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2CCC2(C)C)=C1	REAL250004721555	0	40	-1.0	-52.56	324.28	4.67	-47.89
CCCC=CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721556	0	37	-1.0	-53.29	317.97	4.48	-48.81
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721557	0	34	-1.0	-55.51	301.03	3.30	-52.21
COC1CC(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2C)C1	REAL250004721558	0	38	-1.0	-55.16	321.98	2.55	-52.61
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C(C)CF)=C1	REAL250004721559	0	33	-1.0	-46.18	288.32	3.11	-43.07
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H]2COC(=O)N2)=C1	REAL250004721560	0	33	-1.0	-49.74	294.18	-1.09	-50.83
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3COC[C@@H]32)=C1	REAL250004721561	0	36	-1.0	-52.45	307.97	2.47	-49.98
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)=C1	REAL250004721562	0	38	-1.0	-52.47	316.23	4.92	-47.55
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)=C1	REAL250004721563	0	38	-1.0	-53.24	320.47	4.95	-48.29
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721564	0	33	-1.0	-48.84	295.92	2.67	-46.17
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)O2)=C1	REAL250004721565	0	34	-1.0	-55.87	300.30	3.67	-52.20
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721566	0	40	-1.0	-55.43	330.10	3.78	-51.65
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2=CC=CN=N2)=C1	REAL250004721567	0	32	-1.0	-56.72	290.31	1.71	-55.01
COCC=CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721568	0	35	-1.0	-54.26	308.74	1.98	-52.28
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721569	0	33	-1.0	-57.58	295.16	2.50	-55.08
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2=NN(C)N=N2)=C1	REAL250004721570	0	32	-1.0	-55.10	293.11	0.29	-54.81
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2C)=C1	REAL250004721571	0	34	-1.0	-55.70	303.75	3.31	-52.39
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2C)NC=N1	REAL250004721572	0	34	-1.0	-53.12	298.14	2.84	-50.28
CCCC(CC)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721573	0	42	-1.0	-51.14	333.89	5.46	-45.68
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721574	0	40	-1.0	-49.05	323.65	4.58	-44.47
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)COC2CC2)=C1	REAL250004721575	0	35	-1.0	-54.39	306.74	3.44	-50.95
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2CC(C)CO2)=C1	REAL250004721576	0	38	-1.0	-55.46	318.73	3.55	-51.91
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)=C1	REAL250004721577	0	38	-1.0	-53.06	316.49	5.30	-47.76
C#CCSCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721578	0	33	-1.0	-53.31	312.10	4.16	-49.15
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2=NC=CC=N2)=C1	REAL250004721579	0	32	-1.0	-62.05	290.90	1.99	-60.06
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CC2=CON=C2)=C1	REAL250004721580	0	33	-1.0	-50.38	296.79	2.69	-47.69
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)=C1	REAL250004721581	0	38	-1.0	-55.26	317.73	4.89	-50.37
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2(C)C=CCC2)=C1	REAL250004721582	0	38	-1.0	-53.19	317.26	4.63	-48.56
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721583	0	40	-1.0	-50.05	333.33	4.92	-45.13
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2=CC=C(F)O2)=C1	REAL250004721584	0	31	-1.0	-49.21	288.29	2.73	-46.48
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2(C)CC=CC2)=C1	REAL250004721585	0	38	-1.0	-52.26	316.80	4.61	-47.65
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721586	0	37	-1.0	-52.23	321.41	0.61	-51.62
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CCC2(C)CC2)=C1	REAL250004721587	0	40	-1.0	-51.36	331.26	5.00	-46.36
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2CCC2F)=C1	REAL250004721588	0	34	-1.0	-56.72	294.32	3.63	-53.09
COC1(CC(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2C)CC1	REAL250004721589	0	38	-1.0	-54.97	323.70	4.01	-50.96
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)=C1	REAL250004721590	0	34	-1.0	-53.64	299.87	4.07	-49.57
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C(C)(C)CF)=C1	REAL250004721591	0	36	-1.0	-46.57	307.23	3.61	-42.96
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2CC=CCO2)=C1	REAL250004721592	0	36	-1.0	-54.67	307.87	3.57	-51.10
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CC2CC(F)C2)=C1	REAL250004721593	0	37	-1.0	-53.98	316.31	4.46	-49.52
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721594	0	40	-1.0	-51.17	339.22	5.09	-46.08
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)=C1	REAL250004721595	0	32	-1.0	-47.24	292.89	3.70	-43.54
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)=C1	REAL250004721596	0	32	-1.0	-59.86	289.28	3.39	-56.47
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721597	0	37	-1.0	-50.64	317.46	4.28	-46.36
CCC(C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C)C(C)C	REAL250004721598	0	42	-1.0	-50.02	332.22	5.46	-44.56
CC(=CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C)C(C)C	REAL250004721599	0	40	-1.0	-53.10	329.36	4.88	-48.22
CC(C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C)=C1CC1	REAL250004721600	0	35	-1.0	-54.96	306.70	4.63	-50.33
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2CC(F)C2)=C1	REAL250004721601	0	34	-1.0	-48.39	294.73	3.68	-44.71
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721602	0	33	-1.0	-49.98	289.76	3.13	-46.85
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2(C)CC(C)C2)=C1	REAL250004721603	0	40	-1.0	-54.01	322.53	4.57	-49.44
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2C)CCO1	REAL250004721604	0	36	-1.0	-52.93	306.45	2.99	-49.94
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CCC(N)=O)=C1	REAL250004721605	0	34	-1.0	-51.75	299.48	-0.86	-52.61
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2CC2F)=C1	REAL250004721606	0	31	-1.0	-56.87	278.52	3.14	-53.73
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CN2N=CN=N2)=C1	REAL250004721607	0	32	-1.0	-51.98	292.13	1.47	-50.51
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721608	0	40	-1.0	-51.20	334.75	5.05	-46.15
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C=CC2CC2)=C1	REAL250004721609	0	35	-1.0	-53.65	307.36	4.50	-49.15
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C(F)CC2CC2)=C1	REAL250004721610	0	37	-1.0	-50.28	321.67	4.67	-45.61
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2COC(=O)N2)=C1	REAL250004721611	0	33	-1.0	-49.81	294.23	-1.10	-50.91
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@H]2COC(=O)N2)=C1	REAL250004721612	0	33	-1.0	-49.89	294.19	-1.09	-50.98
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721613	0	38	-1.0	-54.69	323.15	5.20	-49.49
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CCOC2CC2)=C1	REAL250004721614	0	38	-1.0	-49.16	327.69	3.12	-46.04
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2(C)CC(F)C2)=C1	REAL250004721615	0	37	-1.0	-53.73	313.81	4.20	-49.53
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=C1	REAL250004721616	0	34	-1.0	-53.51	293.28	3.94	-49.57
CCC(CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C)OC	REAL250004721617	0	40	-1.0	-52.64	330.51	3.59	-49.05
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C(C)C)=C1	REAL250004721618	0	40	-1.0	-53.60	334.16	5.09	-48.51
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C23CC(C2)CO3)=C1	REAL250004721619	0	36	-1.0	-55.35	305.95	2.24	-53.11
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)=C1	REAL250004721620	0	38	-1.0	-52.31	315.38	4.92	-47.39
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CC2CC(=O)C2)=C1	REAL250004721621	0	36	-1.0	-51.58	312.44	3.44	-48.14
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2CC(C)(F)C2)=C1	REAL250004721623	0	37	-1.0	-49.13	316.03	4.28	-44.85
CCSCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721624	0	34	-1.0	-52.28	306.32	3.64	-48.64
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2CCC(C)O2)=C1	REAL250004721625	0	38	-1.0	-56.15	319.14	3.69	-52.46
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CC23CC(C2)C3)=C1	REAL250004721626	0	38	-1.0	-52.62	316.04	5.01	-47.61
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721627	0	38	-1.0	-53.67	331.65	5.13	-48.54
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CC2CC=CC2)=C1	REAL250004721628	0	38	-1.0	-51.92	317.84	4.84	-47.08
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2CC(=O)CO2)=C1	REAL250004721629	0	34	-1.0	-50.44	300.89	1.95	-48.49
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](F)C3)=C1	REAL250004721630	0	35	-1.0	-55.87	307.38	4.37	-51.50
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2=CCCOC2)=C1	REAL250004721631	0	36	-1.0	-53.12	306.49	2.51	-50.61
C=CC1(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2C)CCC1	REAL250004721632	0	38	-1.0	-54.46	316.89	4.88	-49.58
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H](C)C3)=C1	REAL250004721633	0	38	-1.0	-54.77	320.43	4.88	-49.89
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2COC(=O)O2)=C1	REAL250004721634	0	32	-1.0	-51.08	290.41	2.74	-48.34
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721635	0	34	-1.0	-53.68	294.74	2.41	-51.27
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)=C1	REAL250004721636	0	38	-1.0	-53.10	314.79	4.84	-48.26
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)=C1	REAL250004721637	0	31	-1.0	-50.79	283.81	3.29	-47.50
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)=C1	REAL250004721638	0	31	-1.0	-51.01	283.81	3.28	-47.73
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](C)C3)=C1	REAL250004721639	0	38	-1.0	-55.36	321.77	4.93	-50.43
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)O2)=C1	REAL250004721640	0	34	-1.0	-56.84	300.17	3.65	-53.19
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C(F)C2CCC2)=C1	REAL250004721641	0	37	-1.0	-50.86	313.62	4.53	-46.33
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C23CC(C2)OC3)=C1	REAL250004721642	0	36	-1.0	-50.78	306.03	2.10	-48.68
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)=C1	REAL250004721643	0	37	-1.0	-52.03	305.04	4.23	-47.80
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@H]2CCO[C@H]2C)=C1	REAL250004721644	0	38	-1.0	-54.22	314.08	2.23	-51.99
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CN2C=NC=N2)=C1	REAL250004721645	0	33	-1.0	-55.96	296.77	4.18	-51.78
C#CCOCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721646	0	33	-1.0	-55.50	302.16	3.20	-52.30
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721647	0	33	-1.0	-54.31	295.18	4.26	-50.05
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)=C1	REAL250004721648	0	32	-1.0	-50.24	286.26	-1.34	-51.58
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C=CC2CCC2)=C1	REAL250004721649	0	38	-1.0	-54.06	323.37	5.20	-48.86
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2C)O1	REAL250004721650	0	33	-1.0	-52.83	298.56	0.06	-52.77
CC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CO2)C=C1	REAL250004721651	0	30	-1.0	-54.13	287.70	1.63	-52.50
CC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2)C=C1	REAL250004721652	0	30	-1.0	-51.27	278.17	2.12	-49.15
CC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C)C=C1	REAL250004721653	0	35	-1.0	-49.33	304.36	2.64	-46.69
CCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C(C)=O)C=C1	REAL250004721654	0	38	-1.0	-49.43	330.63	3.60	-45.83
CC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC=C2)C=C1	REAL250004721655	0	30	-1.0	-53.94	285.74	1.52	-52.42
CC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC2)C=C1	REAL250004721656	0	33	-1.0	-50.93	292.10	2.53	-48.40
CC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC2)C=C1	REAL250004721657	0	36	-1.0	-51.00	311.42	3.22	-47.78
CC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C)C=C1	REAL250004721658	0	38	-1.0	-48.23	319.33	3.16	-45.07
CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C(C)=O)C=C1	REAL250004721659	0	33	-1.0	-51.96	300.71	1.62	-50.34
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(C(C)=O)C=C1	REAL250004721660	0	33	-1.0	-51.67	294.86	2.55	-49.12
CC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)C)C=C1	REAL250004721661	0	38	-1.0	-49.63	326.70	3.33	-46.30
COCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C(C)=O)C=C1	REAL250004721662	0	36	-1.0	-50.92	320.53	1.09	-49.83
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C(C)=O)C=C1	REAL250004721663	0	36	-1.0	-52.75	322.44	2.39	-50.36
CC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2C)C=C1	REAL250004721664	0	33	-1.0	-51.50	297.26	2.70	-48.80
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C(C)=O)C=C1	REAL250004721665	0	38	-1.0	-49.51	320.17	3.78	-45.73
CSCC(=O)[N-]S(=O)(=O)C1=CC=C(C(C)=O)C=C1	REAL250004721666	0	30	-1.0	-50.63	290.71	1.78	-48.85
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C(C)=O)C=C1	REAL250004721667	0	35	-1.0	-50.34	306.32	2.65	-47.69
CC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C)C=C1	REAL250004721668	0	35	-1.0	-50.51	306.57	2.46	-48.05
CC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C)C=C1	REAL250004721669	0	32	-1.0	-49.91	288.19	2.01	-47.90
CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C(C)=O)C=C1	REAL250004721670	0	35	-1.0	-49.52	309.13	2.82	-46.70
CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C(C)=O)C=C1	REAL250004721671	0	32	-1.0	-49.30	286.86	2.02	-47.28
CC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC2)C=C1	REAL250004721672	0	33	-1.0	-50.03	297.07	2.80	-47.23
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C(C)=O)C=C1	REAL250004721673	0	33	-1.0	-52.26	299.08	1.36	-50.90
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C(C)=O)C=C1	REAL250004721674	0	33	-1.0	-52.26	299.08	1.36	-50.90
CC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)COC(C)C)C=C1	REAL250004721675	0	36	-1.0	-52.30	320.98	2.35	-49.95
CCCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C(C)=O)C=C1	REAL250004721676	0	36	-1.0	-52.02	323.72	2.49	-49.53
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=C(C(C)=O)C=C1	REAL250004721677	0	36	-1.0	-51.04	319.64	2.16	-48.88
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C(C)=O)C=C1	REAL250004721678	0	38	-1.0	-51.20	320.02	2.93	-48.27
COC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C(C)=O)C=C1	REAL250004721679	0	36	-1.0	-51.23	318.17	1.87	-49.36
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C(C)=O)C=C1	REAL250004721680	0	36	-1.0	-52.85	318.05	3.45	-49.40
CC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC=N2)C=C1	REAL250004721681	0	29	-1.0	-55.24	282.53	-1.86	-57.10
COCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C(C)=O)C=C1	REAL250004721682	0	36	-1.0	-47.77	319.52	1.03	-46.74
C=CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C(C)=O)C=C1	REAL250004721683	0	34	-1.0	-52.28	315.12	2.27	-50.01
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C(C)=O)C=C1	REAL250004721684	0	33	-1.0	-48.95	299.67	2.58	-46.37
CC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CC2)C=C1	REAL250004721685	0	36	-1.0	-49.58	319.25	3.59	-45.99
CC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)C)C=C1	REAL250004721686	0	38	-1.0	-49.84	322.22	3.20	-46.64
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C(C)=O)C=C1	REAL250004721687	0	36	-1.0	-53.68	314.09	1.87	-51.81
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C(C)=O)C=C1	REAL250004721688	0	38	-1.0	-50.55	327.82	3.40	-47.15
CC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)C2CC=CC2)C=C1	REAL250004721689	0	34	-1.0	-50.52	303.19	3.12	-47.40
CC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC2)C=C1	REAL250004721690	0	36	-1.0	-50.17	313.27	3.31	-46.86
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C(C)=O)C=C1	REAL250004721691	0	33	-1.0	-51.64	300.04	2.62	-49.02
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C(C)=O)C=C2)CC1	REAL250004721692	0	36	-1.0	-52.93	320.61	3.31	-49.62
CC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)C2=COCC2)C=C1	REAL250004721693	0	32	-1.0	-52.27	295.41	1.21	-51.06
CC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C2CC2)C=C1	REAL250004721694	0	36	-1.0	-49.83	315.86	3.37	-46.46
CCOCCC(=O)[N-]S(=O)(=O)C1=CC=C(C(C)=O)C=C1	REAL250004721695	0	36	-1.0	-47.84	323.17	1.38	-46.46
CC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC2)C=C1	REAL250004721696	0	36	-1.0	-52.10	311.52	3.06	-49.04
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C(C)=O)C=C1	REAL250004721697	0	36	-1.0	-49.49	321.94	3.38	-46.11
CC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCCC2)C=C1	REAL250004721698	0	34	-1.0	-53.73	305.70	3.22	-50.51
CC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)C=C2CCC2)C=C1	REAL250004721699	0	34	-1.0	-53.32	305.31	3.26	-50.06
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C(C)=O)C=C1	REAL250004721700	0	33	-1.0	-53.05	298.07	2.71	-50.34
CC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)C2)C=C1	REAL250004721701	0	36	-1.0	-52.00	314.80	3.25	-48.75
CC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC2)C=C1	REAL250004721702	0	33	-1.0	-51.90	297.86	2.79	-49.11
CSC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C(C)=O)C=C1	REAL250004721703	0	31	-1.0	-50.68	301.02	2.15	-48.53
CC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)C=C1	REAL250004721704	0	36	-1.0	-51.26	314.78	3.33	-47.93
CC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2(C)C)C=C1	REAL250004721705	0	36	-1.0	-51.22	314.77	3.33	-47.89
CC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)COC2)C=C1	REAL250004721706	0	34	-1.0	-47.65	304.82	0.48	-47.17
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=C(C(C)=O)C=C1	REAL250004721707	0	33	-1.0	-47.79	304.81	-1.05	-48.84
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C(C)=O)C=C1	REAL250004721708	0	34	-1.0	-50.87	314.14	3.32	-47.55
CC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C)CC2)C=C1	REAL250004721709	0	36	-1.0	-49.71	316.30	3.29	-46.42
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C(C)=O)C=C1	REAL250004721710	0	38	-1.0	-49.21	321.81	3.29	-45.92
CC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004721711	0	33	-1.0	-51.80	299.54	2.79	-49.01
CC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)C=C1	REAL250004721712	0	33	-1.0	-51.78	299.55	2.79	-48.99
CC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CCC2)C=C1	REAL250004721713	0	33	-1.0	-49.42	299.29	2.59	-46.83
CCC(=O)[N-]S(=O)(=O)C1=CC=C(C(C)=O)C=C1	REAL250004721714	0	29	-1.0	-48.97	265.36	1.25	-47.72
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C(C)=O)C=C1	REAL250004721715	0	36	-1.0	-51.22	316.18	3.47	-47.75
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C(C)=O)C=C1	REAL250004721716	0	36	-1.0	-51.85	320.95	3.56	-48.29
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(C(C)=O)C=C1	REAL250004721717	0	36	-1.0	-51.42	317.30	3.33	-48.09
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C(C)=O)C=C1	REAL250004721718	0	36	-1.0	-50.07	314.55	2.84	-47.23
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C(C(C)=O)C=C1	REAL250004721719	0	36	-1.0	-51.62	318.67	3.46	-48.16
CC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)CCCC#N)C=C1	REAL250004721720	0	33	-1.0	-53.33	310.01	2.63	-50.70
CC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC2C)C=C1	REAL250004721721	0	36	-1.0	-50.18	318.45	3.47	-46.71
CC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CC3)C=C1	REAL250004721722	0	34	-1.0	-52.33	310.61	3.59	-48.74
CC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC2F)C=C1	REAL250004721723	0	33	-1.0	-55.59	300.29	2.81	-52.78
CC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CC2)C=C1	REAL250004721724	0	30	-1.0	-49.31	283.32	2.10	-47.21
COC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C(C)=O)C=C2)CC1	REAL250004721725	0	34	-1.0	-51.17	310.35	1.03	-50.14
CC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)C2(CF)CC2)C=C1	REAL250004721726	0	33	-1.0	-54.58	299.76	3.09	-51.49
CCCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C(C)=O)C=C1	REAL250004721727	0	36	-1.0	-51.41	321.54	3.39	-48.02
CC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CF)C=C1	REAL250004721728	0	32	-1.0	-45.06	291.70	2.03	-43.03
COCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C(C)=O)C=C1	REAL250004721729	0	34	-1.0	-52.43	312.30	0.89	-51.54
CC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)COC2CC2)C=C1	REAL250004721730	0	34	-1.0	-52.89	311.08	2.39	-50.50
CC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC2F)C=C1	REAL250004721731	0	33	-1.0	-55.01	296.12	2.63	-52.38
CC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)C=C1	REAL250004721732	0	33	-1.0	-53.39	303.91	2.83	-50.56
CC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)C=C1	REAL250004721733	0	31	-1.0	-45.90	297.67	2.47	-43.43
CC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)C=C1	REAL250004721734	0	31	-1.0	-58.33	292.90	2.32	-56.01
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(C(C)=O)C=C1	REAL250004721735	0	36	-1.0	-49.01	321.02	3.23	-45.78
CC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)C(C)=C2CC2)C=C1	REAL250004721736	0	34	-1.0	-53.58	312.55	3.66	-49.92
CC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(F)C2)C=C1	REAL250004721737	0	33	-1.0	-47.20	299.08	2.63	-44.57
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=C(C(C)=O)C=C1	REAL250004721738	0	32	-1.0	-48.95	295.61	2.15	-46.80
CC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)CCC(N)=O)C=C1	REAL250004721739	0	33	-1.0	-50.45	303.04	-1.92	-52.37
CC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2F)C=C1	REAL250004721740	0	30	-1.0	-55.44	282.87	2.10	-53.34
CC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2CC2)C=C1	REAL250004721741	0	34	-1.0	-52.05	311.71	3.44	-48.61
CC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004721742	0	33	-1.0	-51.80	299.54	2.79	-49.01
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C(C)=O)C=C1	REAL250004721743	0	33	-1.0	-52.43	300.59	1.42	-51.01
CC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)C=C1	REAL250004721744	0	36	-1.0	-50.95	309.37	3.37	-47.58
C#CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C(C)=O)C=C1	REAL250004721745	0	32	-1.0	-53.78	305.72	2.13	-51.65
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C(C)=O)C=C1	REAL250004721746	0	32	-1.0	-52.96	299.54	3.21	-49.75
CC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)C=C1	REAL250004721747	0	31	-1.0	-49.10	289.83	-2.41	-51.51
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCOCC2)C=C1C	REAL250004721748	0	38	-1.0	-52.62	316.54	2.18	-50.44
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2)C=C1C	REAL250004721749	0	33	-1.0	-53.42	295.93	2.66	-50.76
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CO2)C=C1C	REAL250004721750	0	31	-1.0	-56.12	283.38	2.34	-53.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2)C=C1C	REAL250004721751	0	31	-1.0	-53.08	273.84	2.84	-50.24
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2)C=C1C	REAL250004721752	0	34	-1.0	-56.85	300.97	4.45	-52.40
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C)C=C1C	REAL250004721753	0	36	-1.0	-51.26	301.55	3.42	-47.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCCC2)C=C1C	REAL250004721754	0	40	-1.0	-53.24	325.49	4.60	-48.64
CCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721755	0	39	-1.0	-51.42	327.82	4.38	-47.04
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CSC=C2)C=C1C	REAL250004721756	0	31	-1.0	-55.64	292.13	3.30	-52.34
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C(C)=C2)C=CO1	REAL250004721757	0	34	-1.0	-55.32	301.71	3.14	-52.18
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2C=CCC2)C=C1C	REAL250004721758	0	38	-1.0	-53.74	318.68	4.59	-49.15
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC=C2)C=C1C	REAL250004721759	0	31	-1.0	-56.01	283.69	2.34	-53.67
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC2)C=C1C	REAL250004721760	0	34	-1.0	-53.04	290.06	3.34	-49.70
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC2)C=C1C	REAL250004721761	0	37	-1.0	-53.10	306.39	3.93	-49.17
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CS2)C=C1C	REAL250004721762	0	31	-1.0	-54.71	292.15	3.37	-51.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C)C=C1C	REAL250004721763	0	39	-1.0	-50.13	316.52	3.94	-46.19
CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721764	0	34	-1.0	-53.82	297.90	2.40	-51.42
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721765	0	34	-1.0	-53.90	293.02	3.36	-50.54
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)C)C=C1C	REAL250004721766	0	39	-1.0	-51.67	323.89	4.11	-47.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2)C=C1C	REAL250004721767	0	34	-1.0	-55.10	305.36	2.12	-52.98
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC=CCC2)C=C1C	REAL250004721768	0	38	-1.0	-52.57	317.31	4.49	-48.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CN2C)C=C1C	REAL250004721770	0	35	-1.0	-56.43	305.02	4.29	-52.14
CSC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721771	0	34	-1.0	-53.54	304.83	3.05	-50.49
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COCCO2)C=C1C	REAL250004721772	0	36	-1.0	-52.83	308.44	1.44	-51.39
COCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721773	0	37	-1.0	-52.96	318.49	1.89	-51.07
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721774	0	37	-1.0	-54.52	318.12	3.09	-51.43
CCOCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721775	0	40	-1.0	-52.93	340.35	2.85	-50.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCOC(C)C)C=C1C	REAL250004721776	0	40	-1.0	-49.83	339.12	2.83	-47.00
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721777	0	35	-1.0	-61.27	306.32	2.91	-58.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)COCC2CC2)C=C1C	REAL250004721778	0	38	-1.0	-54.28	329.57	3.98	-50.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCCC2)C=C1C	REAL250004721779	0	40	-1.0	-52.51	326.52	4.69	-47.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2C)C=C1C	REAL250004721780	0	34	-1.0	-53.66	295.21	3.51	-50.15
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721781	0	39	-1.0	-51.26	317.84	4.62	-46.64
CCCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721782	0	42	-1.0	-51.31	349.31	5.16	-46.15
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721783	0	37	-1.0	-58.36	323.83	0.38	-57.98
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCCO2)C=C1C	REAL250004721784	0	38	-1.0	-57.77	319.43	3.11	-54.66
CCOC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721785	0	38	-1.0	-51.50	329.40	2.73	-48.77
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721786	0	37	-1.0	-49.99	322.26	0.56	-49.43
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C(C)=C2)O1	REAL250004721787	0	34	-1.0	-57.02	305.30	3.16	-53.86
C=CCSCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721788	0	35	-1.0	-52.49	320.66	3.94	-48.55
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C(C)=C2)OC=C1	REAL250004721789	0	34	-1.0	-56.69	301.27	3.02	-53.67
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721790	0	37	-1.0	-51.91	319.39	2.03	-49.88
CSCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721791	0	31	-1.0	-52.25	286.38	2.48	-49.77
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721792	0	36	-1.0	-52.21	301.99	3.35	-48.86
CSCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721793	0	34	-1.0	-49.32	308.06	3.29	-46.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C)C=C1C	REAL250004721794	0	36	-1.0	-52.53	303.75	3.25	-49.28
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C)C=C1C	REAL250004721795	0	33	-1.0	-51.62	283.87	2.71	-48.91
CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721796	0	36	-1.0	-51.52	306.32	3.60	-47.92
CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721797	0	33	-1.0	-51.28	284.82	2.82	-48.46
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC2)C=C1C	REAL250004721798	0	34	-1.0	-51.91	294.26	3.59	-48.32
CC(=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1)C1CC1	REAL250004721799	0	38	-1.0	-54.00	320.91	4.80	-49.20
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=C2CCCC2)C=C1C	REAL250004721800	0	38	-1.0	-55.64	318.76	4.66	-50.98
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721801	0	34	-1.0	-54.01	296.26	2.13	-51.88
CCOC(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721802	0	40	-1.0	-54.77	339.20	3.93	-50.84
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721803	0	40	-1.0	-53.46	335.99	4.90	-48.56
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721804	0	34	-1.0	-54.01	296.26	2.13	-51.88
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C2CC2)C=C1C	REAL250004721805	0	40	-1.0	-51.45	331.21	4.87	-46.58
CC1=CC=C(S(=O)(=O)[N-]C(=O)COC(C)C)C=C1C	REAL250004721806	0	37	-1.0	-54.17	318.17	3.14	-51.03
C=CCCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721807	0	38	-1.0	-53.44	332.21	3.76	-49.68
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CNC(=O)C2)C=C1C	REAL250004721808	0	35	-1.0	-48.84	303.86	-0.36	-49.20
CCCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721809	0	37	-1.0	-53.71	319.40	3.20	-50.51
COCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721810	0	40	-1.0	-50.93	339.99	2.67	-48.26
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721811	0	37	-1.0	-53.10	317.41	2.99	-50.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=NN2C)C=C1C	REAL250004721812	0	34	-1.0	-50.19	299.90	2.60	-47.59
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721813	0	39	-1.0	-53.33	317.98	3.73	-49.60
COC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721814	0	37	-1.0	-53.50	316.13	2.67	-50.83
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721815	0	42	-1.0	-51.29	341.27	4.84	-46.45
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCOC2)C=C1C	REAL250004721816	0	38	-1.0	-50.67	316.51	2.20	-48.47
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CSC=N2)C=C1C	REAL250004721817	0	30	-1.0	-58.98	286.67	1.25	-57.73
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721818	0	37	-1.0	-54.87	314.33	4.24	-50.63
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C(C)=C2)N=CO1	REAL250004721819	0	33	-1.0	-57.42	296.20	-0.32	-57.74
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCCC2)C=C1C	REAL250004721820	0	40	-1.0	-54.23	325.71	4.44	-49.79
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC=N2)C=C1C	REAL250004721821	0	30	-1.0	-57.31	278.22	-1.14	-58.45
COCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721822	0	37	-1.0	-49.64	316.70	1.81	-47.83
C=CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721823	0	35	-1.0	-54.05	310.80	2.97	-51.08
CCCCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721824	0	40	-1.0	-53.59	340.89	3.98	-49.61
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721825	0	34	-1.0	-51.10	297.63	3.38	-47.72
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CC2)C=C1C	REAL250004721826	0	37	-1.0	-51.57	316.43	4.38	-47.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)C)C=C1C	REAL250004721827	0	39	-1.0	-51.69	317.89	3.91	-47.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)(C)C)C=C1C	REAL250004721828	0	42	-1.0	-50.99	329.78	4.28	-46.71
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721829	0	37	-1.0	-55.38	309.77	2.58	-52.80
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721830	0	39	-1.0	-52.41	323.49	4.11	-48.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)C)C=C1C	REAL250004721831	0	42	-1.0	-51.93	340.05	4.50	-47.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC=CC2)C=C1C	REAL250004721832	0	35	-1.0	-52.38	298.87	3.83	-48.55
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCOC2)C=C1C	REAL250004721833	0	38	-1.0	-51.71	317.54	2.11	-49.60
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC2)C=C1C	REAL250004721834	0	37	-1.0	-52.39	311.23	4.12	-48.27
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721835	0	42	-1.0	-50.30	330.74	4.42	-45.88
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721836	0	34	-1.0	-53.98	298.00	3.42	-50.56
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C(C)=C2)CC1	REAL250004721837	0	37	-1.0	-55.00	316.38	4.03	-50.97
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CCC2)C=C1C	REAL250004721838	0	40	-1.0	-51.79	333.06	4.90	-46.89
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COCC2)C=C1C	REAL250004721839	0	33	-1.0	-54.09	291.09	1.92	-52.17
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C2CC2)C=C1C	REAL250004721840	0	37	-1.0	-52.84	313.18	4.15	-48.69
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C(C)=C2)CCC1	REAL250004721841	0	40	-1.0	-55.29	327.07	4.35	-50.94
CCOCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721842	0	37	-1.0	-49.52	318.85	2.09	-47.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC2)C=C1C	REAL250004721843	0	37	-1.0	-54.32	309.22	3.90	-50.42
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721844	0	37	-1.0	-51.42	319.13	4.16	-47.26
CCCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C(C)=C2)CC1	REAL250004721845	0	40	-1.0	-55.51	338.41	4.81	-50.70
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCCC2)C=C1C	REAL250004721846	0	35	-1.0	-55.86	301.37	3.94	-51.92
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN(C)C=C2)C=C1C	REAL250004721847	0	35	-1.0	-61.83	310.13	3.95	-57.88
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=C2CCC2)C=C1C	REAL250004721848	0	35	-1.0	-55.61	302.50	4.05	-51.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCCO2)C=C1C	REAL250004721849	0	38	-1.0	-55.89	318.03	2.20	-53.69
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C(C)=C2)COC1	REAL250004721850	0	38	-1.0	-54.48	318.52	1.97	-52.51
COCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721851	0	40	-1.0	-52.31	334.49	2.53	-49.78
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721852	0	40	-1.0	-53.50	327.51	4.69	-48.81
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721853	0	34	-1.0	-54.99	293.75	3.42	-51.57
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CCC3)C=C1C	REAL250004721854	0	38	-1.0	-54.52	321.16	4.77	-49.75
CCC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721855	0	42	-1.0	-52.10	333.91	4.60	-47.50
CCC(=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1)CC	REAL250004721856	0	40	-1.0	-53.49	333.09	4.85	-48.64
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C(C)C)CC2)C=C1C	REAL250004721857	0	40	-1.0	-55.05	327.59	4.51	-50.54
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCSC2)C=C1C	REAL250004721858	0	35	-1.0	-47.80	306.18	3.66	-44.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)C2)C=C1C	REAL250004721859	0	37	-1.0	-53.03	309.80	3.94	-49.09
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC2)C=C1C	REAL250004721860	0	34	-1.0	-53.76	293.53	3.51	-50.25
CSC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721861	0	32	-1.0	-52.96	298.98	2.96	-50.00
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)C=C1C	REAL250004721862	0	37	-1.0	-53.21	310.44	4.05	-49.16
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721863	0	40	-1.0	-50.22	335.35	2.45	-47.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CC=CO2)C=C1C	REAL250004721864	0	34	-1.0	-53.57	304.08	3.17	-50.40
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCCO2)C=C1C	REAL250004721865	0	38	-1.0	-55.74	317.57	3.44	-52.30
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C(C)=C2)CCC1	REAL250004721866	0	38	-1.0	-55.44	317.62	4.61	-50.83
CCC(C)OCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721867	0	40	-1.0	-54.58	338.94	3.94	-50.64
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2(C)C)C=C1C	REAL250004721868	0	37	-1.0	-53.21	310.44	4.05	-49.16
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)COC2)C=C1C	REAL250004721869	0	35	-1.0	-49.07	300.47	1.17	-47.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC2C)C=C1C	REAL250004721870	0	40	-1.0	-54.04	326.16	4.60	-49.44
CC1=CC=C(S(=O)(=O)[N-]C(=O)COC(C)(C)C)C=C1C	REAL250004721871	0	40	-1.0	-54.80	332.20	3.53	-51.27
C#CCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721872	0	38	-1.0	-51.43	333.60	4.90	-46.53
COCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C(C)=C2)CC1	REAL250004721873	0	38	-1.0	-57.22	324.39	3.27	-53.95
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C(C)=C2)OC=N1	REAL250004721874	0	33	-1.0	-53.13	296.07	-0.34	-53.47
C#CCOCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721875	0	36	-1.0	-50.28	324.63	2.63	-47.65
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(C)C2)C=C1C	REAL250004721876	0	40	-1.0	-53.17	327.35	4.54	-48.63
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2)C=C1C	REAL250004721877	0	32	-1.0	-47.84	290.86	2.46	-45.38
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721878	0	42	-1.0	-54.31	333.91	4.21	-50.10
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCOCC2)C=C1C	REAL250004721879	0	36	-1.0	-54.42	308.03	2.25	-52.17
CC#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721880	0	38	-1.0	-53.82	333.93	5.07	-48.75
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCOC2)C=C1C	REAL250004721881	0	38	-1.0	-54.76	316.46	1.90	-52.86
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C=CCCC2)C=C1C	REAL250004721882	0	38	-1.0	-53.37	316.96	4.49	-48.88
COC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C(C)=C2)CCC1	REAL250004721883	0	38	-1.0	-53.18	317.93	2.28	-50.90
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721884	0	34	-1.0	-49.32	302.00	-0.27	-49.59
COC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721885	0	40	-1.0	-52.90	338.03	2.66	-50.24
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721886	0	42	-1.0	-51.88	335.90	4.54	-47.34
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721887	0	35	-1.0	-52.91	312.10	4.12	-48.79
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C)CC2)C=C1C	REAL250004721888	0	37	-1.0	-51.79	314.26	4.09	-47.70
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721889	0	39	-1.0	-51.44	319.78	4.09	-47.35
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=C1C	REAL250004721890	0	34	-1.0	-53.69	295.91	3.54	-50.15
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C(C)=C2)=CO1	REAL250004721891	0	34	-1.0	-56.29	305.60	3.16	-53.13
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=NNC=C2)C=C1C	REAL250004721892	0	34	-1.0	-59.40	302.40	1.49	-57.91
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COC(C)C2)C=C1C	REAL250004721893	0	38	-1.0	-49.76	318.24	2.14	-47.62
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)C(C)C)C=C1C	REAL250004721894	0	36	-1.0	-49.49	305.80	3.45	-46.04
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=COC=C2)C=C1C	REAL250004721895	0	34	-1.0	-53.02	304.07	3.00	-50.02
COC(C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1)C(C)C	REAL250004721896	0	40	-1.0	-52.70	332.72	4.13	-48.57
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CCCC2)C=C1C	REAL250004721897	0	37	-1.0	-51.97	313.79	3.96	-48.01
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)C=C1C	REAL250004721898	0	34	-1.0	-53.72	295.91	3.54	-50.18
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721899	0	38	-1.0	-60.36	329.41	3.51	-56.85
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=NC=N2)C=C1C	REAL250004721900	0	32	-1.0	-53.49	291.80	2.36	-51.13
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(F)C2)C=C1C	REAL250004721901	0	37	-1.0	-52.64	312.88	4.01	-48.63
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CCC2)C=C1C	REAL250004721902	0	34	-1.0	-51.61	296.51	3.37	-48.24
CCCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721903	0	42	-1.0	-52.25	344.99	4.89	-47.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=NN2C)C=C1C	REAL250004721904	0	33	-1.0	-45.80	294.91	1.19	-44.61
COC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721905	0	40	-1.0	-54.80	325.86	3.33	-51.47
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NC=CS2)C=C1C	REAL250004721906	0	30	-1.0	-54.99	287.40	1.38	-53.61
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C#N)C=C1C	REAL250004721907	0	37	-1.0	-43.48	315.79	3.56	-39.92
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721908	0	40	-1.0	-56.08	328.20	3.18	-52.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(F)F)C=C1C	REAL250004721909	0	33	-1.0	-50.36	297.48	3.09	-47.27
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721910	0	37	-1.0	-55.45	314.73	4.11	-51.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2OCCO2)C=C1C	REAL250004721911	0	36	-1.0	-54.45	310.45	1.56	-52.89
COC(C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1)C1CC1	REAL250004721912	0	38	-1.0	-54.40	328.44	3.69	-50.71
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCOC2)C=C1C	REAL250004721913	0	38	-1.0	-51.59	317.66	2.11	-49.48
CSC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C(C)=C2)CC1	REAL250004721914	0	35	-1.0	-51.92	318.42	4.05	-47.87
CCC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721915	0	42	-1.0	-51.62	342.12	4.77	-46.85
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C2)C=C1C	REAL250004721916	0	40	-1.0	-53.34	325.02	4.27	-49.07
CC1=CC=C(S(=O)(=O)[N-]C(=O)COC(F)F)C=C1C	REAL250004721917	0	31	-1.0	-51.62	287.64	1.79	-49.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN(C)N=C2)C=C1C	REAL250004721918	0	33	-1.0	-54.59	299.71	0.47	-54.12
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721919	0	37	-1.0	-53.93	316.62	4.27	-49.66
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2(F)F)C=C1C	REAL250004721920	0	31	-1.0	-50.96	286.83	2.99	-47.97
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC(C)C)C=C1C	REAL250004721921	0	42	-1.0	-51.62	345.38	4.89	-46.73
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NSC=C2)C=C1C	REAL250004721922	0	30	-1.0	-57.19	285.95	1.79	-55.40
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721923	0	36	-1.0	-56.39	323.90	3.63	-52.76
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721924	0	37	-1.0	-53.61	314.49	4.12	-49.49
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721925	0	37	-1.0	-52.18	312.51	3.64	-48.54
CC1=CC=C(S(=O)(=O)[N-]C(=O)CSC2CC2)C=C1C	REAL250004721926	0	35	-1.0	-52.64	318.44	4.19	-48.45
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)C=C1C	REAL250004721927	0	38	-1.0	-54.44	327.41	5.08	-49.36
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721928	0	40	-1.0	-52.92	332.91	4.34	-48.58
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721929	0	37	-1.0	-53.24	311.14	4.28	-48.96
CCCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721932	0	40	-1.0	-53.28	338.91	3.76	-49.52
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2)C=C1C	REAL250004721933	0	34	-1.0	-63.51	304.82	2.10	-61.41
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721934	0	40	-1.0	-53.78	338.14	5.05	-48.73
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=CS2)C=C1C	REAL250004721935	0	30	-1.0	-52.72	287.10	1.51	-51.21
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC2CC2)C=C1C	REAL250004721936	0	40	-1.0	-51.58	337.93	5.16	-46.42
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC2C)C=C1C	REAL250004721937	0	37	-1.0	-52.26	315.63	4.27	-47.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=N2)C=C1C	REAL250004721938	0	33	-1.0	-57.53	300.32	0.62	-56.91
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=CN2C)C=C1C	REAL250004721939	0	34	-1.0	-54.28	300.11	3.96	-50.32
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721940	0	38	-1.0	-51.41	327.21	4.33	-47.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(CCF)CC2)C=C1C	REAL250004721941	0	37	-1.0	-51.95	323.51	4.19	-47.76
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C2CC2)C=C1C	REAL250004721942	0	40	-1.0	-53.84	327.29	4.50	-49.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C2CCC2)C=C1C	REAL250004721943	0	40	-1.0	-53.21	330.52	4.65	-48.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])C=C1C	REAL250004721944	0	33	-1.0	-47.06	303.49	3.23	-43.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CC3)C=C1C	REAL250004721945	0	35	-1.0	-54.23	306.29	4.31	-49.92
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)=C2CCC2)C=C1C	REAL250004721946	0	35	-1.0	-53.76	308.81	4.13	-49.63
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC2F)C=C1C	REAL250004721947	0	34	-1.0	-48.96	299.76	3.58	-45.38
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721948	0	40	-1.0	-51.74	328.59	4.19	-47.55
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CC2)C=C1C	REAL250004721949	0	31	-1.0	-51.37	281.19	2.92	-48.45
COC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C(C)=C2)CC1	REAL250004721950	0	35	-1.0	-52.05	304.86	2.04	-50.01
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(=O)C2)C=C1C	REAL250004721951	0	36	-1.0	-49.72	310.34	3.04	-46.68
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(CF)CCC2)C=C1C	REAL250004721952	0	37	-1.0	-48.79	313.85	3.95	-44.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(CF)CC2)C=C1C	REAL250004721954	0	34	-1.0	-56.95	298.41	3.94	-53.01
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC3)C=C1C	REAL250004721955	0	36	-1.0	-54.97	310.11	2.03	-52.94
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721956	0	42	-1.0	-53.64	339.48	4.50	-49.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3CC3C2)C=C1C	REAL250004721957	0	38	-1.0	-52.68	315.75	4.59	-48.09
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC2(C)C)C=C1C	REAL250004721958	0	40	-1.0	-54.57	326.75	4.30	-50.27
CCCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721959	0	37	-1.0	-53.74	319.50	4.20	-49.54
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721960	0	34	-1.0	-56.08	302.56	3.02	-53.06
COC1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C(C)=C2)C1	REAL250004721961	0	38	-1.0	-52.63	323.43	2.32	-50.31
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CF)C=C1C	REAL250004721962	0	33	-1.0	-46.71	289.85	2.83	-43.88
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2COC(=O)N2)C=C1C	REAL250004721963	0	33	-1.0	-49.91	295.70	-1.36	-51.27
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3COC[C@@H]32)C=C1C	REAL250004721964	0	36	-1.0	-53.07	309.49	2.22	-50.85
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)C=C1C	REAL250004721965	0	38	-1.0	-53.18	317.75	4.67	-48.51
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)C=C1C	REAL250004721966	0	38	-1.0	-53.00	322.42	4.73	-48.27
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721967	0	33	-1.0	-49.13	297.44	2.40	-46.73
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)O2)C=C1C	REAL250004721968	0	34	-1.0	-52.87	301.64	3.33	-49.54
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721969	0	40	-1.0	-55.85	331.62	3.51	-52.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=N2)C=C1C	REAL250004721970	0	32	-1.0	-57.85	291.84	1.45	-56.40
COCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721971	0	35	-1.0	-54.73	310.26	1.70	-53.03
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721972	0	33	-1.0	-58.62	296.69	2.25	-56.37
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN(C)N=N2)C=C1C	REAL250004721973	0	32	-1.0	-55.84	294.63	0.03	-55.81
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C(C)=C2)=C1	REAL250004721974	0	34	-1.0	-56.44	305.28	3.03	-53.41
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C(C)=C2)NC=N1	REAL250004721975	0	34	-1.0	-53.27	300.09	2.40	-50.87
CCCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721976	0	42	-1.0	-51.77	339.63	5.36	-46.41
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721977	0	40	-1.0	-49.71	325.17	4.34	-45.37
CC1=CC=C(S(=O)(=O)[N-]C(=O)COC2CC2)C=C1C	REAL250004721978	0	35	-1.0	-54.72	308.27	3.18	-51.54
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)CO2)C=C1C	REAL250004721979	0	38	-1.0	-55.80	319.87	3.24	-52.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)C=C1C	REAL250004721980	0	38	-1.0	-54.09	318.00	5.05	-49.04
C#CCSCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721981	0	33	-1.0	-53.63	313.63	3.90	-49.73
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NC=CC=N2)C=C1C	REAL250004721982	0	32	-1.0	-62.86	292.43	1.74	-61.12
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CON=C2)C=C1C	REAL250004721983	0	33	-1.0	-50.67	298.31	2.44	-48.23
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)C=C1C	REAL250004721984	0	38	-1.0	-55.99	319.20	4.62	-51.37
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)C=CCC2)C=C1C	REAL250004721985	0	38	-1.0	-53.87	318.71	4.36	-49.51
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721986	0	40	-1.0	-50.64	334.86	4.65	-45.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(F)O2)C=C1C	REAL250004721987	0	31	-1.0	-49.99	289.82	2.46	-47.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC=CC2)C=C1C	REAL250004721988	0	38	-1.0	-52.96	318.31	4.36	-48.60
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721989	0	37	-1.0	-52.87	322.93	0.37	-52.50
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2(C)CC2)C=C1C	REAL250004721990	0	40	-1.0	-51.82	332.78	4.74	-47.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC2F)C=C1C	REAL250004721991	0	34	-1.0	-52.09	296.68	3.43	-48.66
COC1(CC(=O)[N-]S(=O)(=O)C2=CC=C(C)C(C)=C2)CC1	REAL250004721992	0	38	-1.0	-54.40	324.82	2.35	-52.05
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)C=C1C	REAL250004721993	0	34	-1.0	-53.72	302.50	3.67	-50.05
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)CF)C=C1C	REAL250004721994	0	36	-1.0	-47.11	308.75	3.33	-43.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC=CCO2)C=C1C	REAL250004721995	0	36	-1.0	-55.13	309.39	3.31	-51.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC(F)C2)C=C1C	REAL250004721996	0	37	-1.0	-50.52	317.88	4.21	-46.31
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004721997	0	40	-1.0	-51.63	340.48	4.81	-46.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)C=C1C	REAL250004721998	0	32	-1.0	-47.66	294.85	3.26	-44.40
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)C=C1C	REAL250004721999	0	32	-1.0	-60.21	290.82	3.14	-57.07
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004722000	0	37	-1.0	-51.23	319.24	4.04	-47.19
CCC(C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1)C(C)C	REAL250004722001	0	42	-1.0	-51.16	334.39	5.20	-45.96
CC(=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1)C(C)C	REAL250004722002	0	40	-1.0	-53.84	331.31	4.61	-49.23
CC(C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1)=C1CC1	REAL250004722003	0	35	-1.0	-55.57	308.23	4.37	-51.20
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(F)C2)C=C1C	REAL250004722004	0	34	-1.0	-53.05	296.71	3.44	-49.61
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004722005	0	33	-1.0	-50.20	291.29	2.86	-47.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC(C)C2)C=C1C	REAL250004722006	0	40	-1.0	-54.68	324.04	4.32	-50.36
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C(C)=C2)CCO1	REAL250004722007	0	36	-1.0	-53.75	307.99	2.73	-51.02
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(N)=O)C=C1C	REAL250004722008	0	34	-1.0	-52.45	301.00	-1.12	-53.57
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2F)C=C1C	REAL250004722009	0	31	-1.0	-48.45	280.63	2.93	-45.52
CC1=CC=C(S(=O)(=O)[N-]C(=O)CN2N=CN=N2)C=C1C	REAL250004722010	0	32	-1.0	-52.20	293.65	1.21	-50.99
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004722011	0	40	-1.0	-51.70	336.61	4.80	-46.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2CC2)C=C1C	REAL250004722012	0	35	-1.0	-54.26	308.88	4.23	-50.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)CC2CC2)C=C1C	REAL250004722013	0	37	-1.0	-50.45	323.19	4.42	-46.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COC(=O)N2)C=C1C	REAL250004722014	0	33	-1.0	-49.96	295.75	-1.36	-51.32
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2COC(=O)N2)C=C1C	REAL250004722015	0	33	-1.0	-49.93	295.71	-1.35	-51.28
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004722016	0	38	-1.0	-55.31	324.67	4.96	-50.35
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCOC2CC2)C=C1C	REAL250004722017	0	38	-1.0	-49.56	329.21	2.87	-46.69
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC(F)C2)C=C1C	REAL250004722018	0	37	-1.0	-49.65	316.03	3.98	-45.67
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=C1C	REAL250004722019	0	34	-1.0	-53.69	295.91	3.54	-50.15
CCC(CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1)OC	REAL250004722020	0	40	-1.0	-54.28	331.49	3.62	-50.66
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C(C)C)C=C1C	REAL250004722021	0	40	-1.0	-54.26	335.68	4.83	-49.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C2)CO3)C=C1C	REAL250004722022	0	36	-1.0	-56.53	307.47	1.99	-54.54
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)C=C1C	REAL250004722023	0	38	-1.0	-52.60	317.33	4.47	-48.13
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC(=O)C2)C=C1C	REAL250004722024	0	36	-1.0	-52.05	313.97	3.20	-48.85
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)CC#N)C=C1C	REAL250004722025	0	37	-1.0	-44.90	320.77	3.44	-41.46
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)(F)C2)C=C1C	REAL250004722026	0	37	-1.0	-49.84	317.50	4.02	-45.82
CCSCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004722027	0	34	-1.0	-52.70	307.85	3.38	-49.32
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(C)O2)C=C1C	REAL250004722028	0	38	-1.0	-56.77	320.58	3.41	-53.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC23CC(C2)C3)C=C1C	REAL250004722029	0	38	-1.0	-53.21	317.55	4.76	-48.45
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004722030	0	38	-1.0	-54.24	333.17	4.86	-49.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC=CC2)C=C1C	REAL250004722031	0	38	-1.0	-52.48	319.36	4.57	-47.91
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(=O)CO2)C=C1C	REAL250004722032	0	34	-1.0	-51.00	302.42	1.70	-49.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](F)C3)C=C1C	REAL250004722033	0	35	-1.0	-56.50	308.89	4.12	-52.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCCOC2)C=C1C	REAL250004722034	0	36	-1.0	-53.90	308.02	2.26	-51.64
C=CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C(C)=C2)CCC1	REAL250004722035	0	38	-1.0	-55.05	318.38	4.63	-50.42
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H](C)C3)C=C1C	REAL250004722036	0	38	-1.0	-55.45	321.95	4.63	-50.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COC(=O)O2)C=C1C	REAL250004722037	0	32	-1.0	-51.13	291.91	2.49	-48.64
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004722038	0	34	-1.0	-54.00	296.27	2.13	-51.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)C=C1C	REAL250004722039	0	38	-1.0	-54.46	312.28	4.50	-49.96
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)C=C1C	REAL250004722040	0	31	-1.0	-51.28	285.33	3.03	-48.25
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)C=C1C	REAL250004722041	0	31	-1.0	-51.31	285.33	3.03	-48.28
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](C)C3)C=C1C	REAL250004722042	0	38	-1.0	-56.01	323.25	4.67	-51.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)O2)C=C1C	REAL250004722043	0	34	-1.0	-57.72	301.66	3.32	-54.40
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)C2CCC2)C=C1C	REAL250004722044	0	37	-1.0	-50.86	314.14	4.11	-46.75
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C2)OC3)C=C1C	REAL250004722045	0	36	-1.0	-51.30	308.29	1.88	-49.42
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)C=C1C	REAL250004722046	0	37	-1.0	-52.47	304.21	4.06	-48.41
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCO[C@H]2C)C=C1C	REAL250004722047	0	38	-1.0	-52.41	313.92	2.04	-50.37
CC1=CC=C(S(=O)(=O)[N-]C(=O)CN2C=NC=N2)C=C1C	REAL250004722048	0	33	-1.0	-56.48	298.29	3.91	-52.57
C#CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004722049	0	33	-1.0	-55.74	303.68	2.93	-52.81
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004722050	0	33	-1.0	-54.92	296.71	4.00	-50.92
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)C=C1C	REAL250004722051	0	32	-1.0	-50.09	287.69	-1.36	-51.45
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2CCC2)C=C1C	REAL250004722052	0	38	-1.0	-54.23	325.33	4.77	-49.46
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C(C)=C2)O1	REAL250004722053	0	33	-1.0	-53.45	300.09	-0.21	-53.66
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCOCC2)C(C)=C1	REAL250004722054	0	38	-1.0	-51.69	315.02	2.43	-49.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2)C(C)=C1	REAL250004722055	0	33	-1.0	-52.20	294.41	2.93	-49.27
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CO2)C(C)=C1	REAL250004722056	0	31	-1.0	-55.19	281.44	2.77	-52.42
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2)C(C)=C1	REAL250004722057	0	31	-1.0	-51.96	272.31	3.08	-48.88
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2)C(C)=C1	REAL250004722058	0	34	-1.0	-56.00	299.03	4.88	-51.12
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C)C(C)=C1	REAL250004722059	0	36	-1.0	-50.46	299.61	3.85	-46.61
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCCC2)C(C)=C1	REAL250004722060	0	40	-1.0	-52.12	323.98	4.85	-47.27
CCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722061	0	39	-1.0	-50.78	325.88	4.81	-45.97
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CSC=C2)C(C)=C1	REAL250004722062	0	31	-1.0	-54.78	290.19	3.73	-51.05
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2C)C=CO1	REAL250004722063	0	34	-1.0	-54.02	300.18	3.41	-50.61
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2C=CCC2)C(C)=C1	REAL250004722064	0	38	-1.0	-52.63	317.17	4.84	-47.79
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC=C2)C(C)=C1	REAL250004722065	0	31	-1.0	-55.00	282.18	2.59	-52.41
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC2)C(C)=C1	REAL250004722066	0	34	-1.0	-52.02	288.53	3.58	-48.44
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC2)C(C)=C1	REAL250004722067	0	37	-1.0	-52.03	304.86	4.19	-47.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CS2)C(C)=C1	REAL250004722068	0	31	-1.0	-53.51	290.62	3.62	-49.89
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C)C(C)=C1	REAL250004722069	0	39	-1.0	-49.26	314.58	4.37	-44.89
CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722070	0	34	-1.0	-53.26	295.96	2.83	-50.43
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722071	0	34	-1.0	-52.95	290.78	3.78	-49.17
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)C)C(C)=C1	REAL250004722072	0	39	-1.0	-50.98	321.95	4.55	-46.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2)C(C)=C1	REAL250004722073	0	34	-1.0	-53.90	303.85	2.37	-51.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC=CCC2)C(C)=C1	REAL250004722074	0	38	-1.0	-51.36	315.83	4.74	-46.62
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CN2C)C(C)=C1	REAL250004722076	0	35	-1.0	-55.52	303.51	4.54	-50.98
CSC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722077	0	34	-1.0	-53.02	303.00	3.49	-49.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COCCO2)C(C)=C1	REAL250004722078	0	36	-1.0	-51.90	306.92	1.71	-50.19
COCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722079	0	37	-1.0	-52.39	316.56	2.32	-50.07
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722080	0	37	-1.0	-53.92	316.19	3.52	-50.40
CCOCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722081	0	40	-1.0	-52.33	338.42	3.29	-49.04
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCOC(C)C)C(C)=C1	REAL250004722082	0	40	-1.0	-49.15	337.19	3.27	-45.88
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722083	0	35	-1.0	-60.06	304.78	3.17	-56.89
CC1=CC=C(S(=O)(=O)[N-]C(=O)COCC2CC2)C(C)=C1	REAL250004722084	0	38	-1.0	-53.50	328.05	4.24	-49.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCCC2)C(C)=C1	REAL250004722085	0	40	-1.0	-51.75	324.59	5.12	-46.63
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2C)C(C)=C1	REAL250004722086	0	34	-1.0	-52.56	293.69	3.75	-48.81
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722087	0	39	-1.0	-50.54	312.84	4.81	-45.73
CCCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722088	0	42	-1.0	-50.63	347.38	5.59	-45.04
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722089	0	37	-1.0	-57.91	321.90	0.81	-57.10
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCCO2)C(C)=C1	REAL250004722090	0	38	-1.0	-56.74	317.90	3.36	-53.38
CCOC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722091	0	38	-1.0	-50.60	327.88	2.98	-47.62
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722092	0	37	-1.0	-49.35	320.61	1.00	-48.35
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2C)O1	REAL250004722093	0	34	-1.0	-55.69	303.77	3.43	-52.26
C=CCSCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722094	0	35	-1.0	-51.93	318.73	4.37	-47.56
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2C)OC=C1	REAL250004722095	0	34	-1.0	-55.25	299.74	3.29	-51.96
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722096	0	37	-1.0	-51.36	317.46	2.46	-48.90
CSCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722097	0	31	-1.0	-51.66	284.45	2.91	-48.75
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722098	0	36	-1.0	-51.42	300.06	3.78	-47.64
CSCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722099	0	34	-1.0	-48.62	306.12	3.72	-44.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C)C(C)=C1	REAL250004722100	0	36	-1.0	-51.65	301.82	3.68	-47.97
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C)C(C)=C1	REAL250004722101	0	33	-1.0	-50.84	281.94	3.15	-47.69
CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722102	0	36	-1.0	-50.81	304.39	4.03	-46.78
CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722103	0	33	-1.0	-50.61	282.89	3.25	-47.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC2)C(C)=C1	REAL250004722104	0	34	-1.0	-50.87	292.74	3.85	-47.02
CC(=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C)C1CC1	REAL250004722105	0	38	-1.0	-52.83	318.73	5.06	-47.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=C2CCCC2)C(C)=C1	REAL250004722106	0	38	-1.0	-54.39	317.23	4.92	-49.47
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722107	0	34	-1.0	-53.46	294.33	2.57	-50.89
CCOC(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722108	0	40	-1.0	-54.36	332.66	4.18	-50.18
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722109	0	40	-1.0	-52.73	333.90	5.34	-47.39
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722110	0	34	-1.0	-53.46	294.33	2.57	-50.89
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C2CC2)C(C)=C1	REAL250004722111	0	40	-1.0	-50.27	329.69	5.13	-45.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)COC(C)C)C(C)=C1	REAL250004722112	0	37	-1.0	-53.57	316.24	3.57	-50.00
C=CCCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722113	0	38	-1.0	-52.83	330.27	4.20	-48.63
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CNC(=O)C2)C(C)=C1	REAL250004722114	0	35	-1.0	-47.00	302.35	-0.11	-47.11
CCCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722115	0	37	-1.0	-53.20	317.46	3.63	-49.57
COCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722116	0	40	-1.0	-50.25	338.06	3.10	-47.15
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722117	0	37	-1.0	-53.60	315.41	3.40	-50.20
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=NN2C)C(C)=C1	REAL250004722118	0	34	-1.0	-49.29	298.37	2.84	-46.45
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722119	0	39	-1.0	-52.59	316.05	4.17	-48.42
COC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722120	0	37	-1.0	-52.85	314.20	3.11	-49.74
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722121	0	42	-1.0	-50.55	339.34	5.27	-45.28
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCOC2)C(C)=C1	REAL250004722122	0	38	-1.0	-49.52	314.98	2.46	-47.06
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CSC=N2)C(C)=C1	REAL250004722123	0	30	-1.0	-57.85	284.73	1.68	-56.17
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722124	0	37	-1.0	-54.07	312.40	4.68	-49.39
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2C)N=CO1	REAL250004722125	0	33	-1.0	-55.90	294.67	-0.08	-55.98
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCCC2)C(C)=C1	REAL250004722126	0	40	-1.0	-53.11	324.18	4.70	-48.41
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC=N2)C(C)=C1	REAL250004722127	0	30	-1.0	-55.88	276.68	-0.90	-56.78
COCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722128	0	37	-1.0	-48.94	314.78	2.24	-46.70
C=CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722129	0	35	-1.0	-53.49	308.87	3.40	-50.09
CCCCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722130	0	40	-1.0	-52.99	338.96	4.41	-48.58
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722131	0	34	-1.0	-50.40	295.70	3.81	-46.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CC2)C(C)=C1	REAL250004722132	0	37	-1.0	-50.55	314.91	4.64	-45.91
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)C)C(C)=C1	REAL250004722133	0	39	-1.0	-50.85	315.96	4.34	-46.51
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)(C)C)C(C)=C1	REAL250004722134	0	42	-1.0	-50.00	327.85	4.71	-45.29
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722135	0	37	-1.0	-54.77	307.84	3.01	-51.76
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722136	0	39	-1.0	-51.68	321.56	4.54	-47.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)C)C(C)=C1	REAL250004722137	0	42	-1.0	-51.21	338.12	4.94	-46.27
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC=CC2)C(C)=C1	REAL250004722138	0	35	-1.0	-51.61	296.92	4.26	-47.35
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCOC2)C(C)=C1	REAL250004722139	0	38	-1.0	-51.11	315.60	2.53	-48.58
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC2)C(C)=C1	REAL250004722140	0	37	-1.0	-51.66	309.29	4.55	-47.11
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722141	0	42	-1.0	-49.47	328.81	4.85	-44.62
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722142	0	34	-1.0	-53.20	296.06	3.85	-49.35
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2C)CC1	REAL250004722143	0	37	-1.0	-53.68	314.70	4.26	-49.42
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CCC2)C(C)=C1	REAL250004722144	0	40	-1.0	-51.09	331.12	5.33	-45.76
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COCC2)C(C)=C1	REAL250004722145	0	33	-1.0	-53.22	289.15	2.36	-50.86
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C2CC2)C(C)=C1	REAL250004722146	0	37	-1.0	-50.78	312.30	4.44	-46.34
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2C)CCC1	REAL250004722147	0	40	-1.0	-54.02	324.92	4.62	-49.40
CCOCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722148	0	37	-1.0	-48.82	316.92	2.52	-46.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC2)C(C)=C1	REAL250004722149	0	37	-1.0	-52.93	307.05	4.14	-48.79
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722150	0	37	-1.0	-50.77	317.20	4.59	-46.18
CCCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2C)CC1	REAL250004722151	0	40	-1.0	-54.16	336.19	5.04	-49.12
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCCC2)C(C)=C1	REAL250004722152	0	35	-1.0	-54.61	299.84	4.20	-50.41
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN(C)C=C2)C(C)=C1	REAL250004722153	0	35	-1.0	-60.67	308.20	4.38	-56.29
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=C2CCC2)C(C)=C1	REAL250004722154	0	35	-1.0	-54.38	300.97	4.31	-50.07
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCCO2)C(C)=C1	REAL250004722155	0	38	-1.0	-54.53	316.50	2.47	-52.06
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2C)COC1	REAL250004722156	0	38	-1.0	-52.82	316.11	2.21	-50.61
COCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722157	0	40	-1.0	-51.68	332.55	2.97	-48.71
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722158	0	40	-1.0	-52.27	325.99	4.95	-47.32
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722159	0	34	-1.0	-54.27	291.82	3.85	-50.42
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CCC3)C(C)=C1	REAL250004722160	0	38	-1.0	-53.34	319.63	5.02	-48.32
CCC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722161	0	42	-1.0	-51.21	335.87	5.12	-46.09
CCC(=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C)CC	REAL250004722162	0	40	-1.0	-52.45	331.15	5.28	-47.17
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C(C)C)CC2)C(C)=C1	REAL250004722163	0	40	-1.0	-54.04	326.78	4.84	-49.20
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCSC2)C(C)=C1	REAL250004722164	0	35	-1.0	-47.22	304.23	4.08	-43.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)C2)C(C)=C1	REAL250004722165	0	37	-1.0	-52.03	308.27	4.19	-47.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC2)C(C)=C1	REAL250004722166	0	34	-1.0	-52.59	292.01	3.77	-48.82
CSC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722167	0	32	-1.0	-52.12	297.04	3.40	-48.72
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)C(C)=C1	REAL250004722168	0	37	-1.0	-52.35	308.50	4.48	-47.87
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722169	0	40	-1.0	-49.53	333.42	2.88	-46.65
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CC=CO2)C(C)=C1	REAL250004722170	0	34	-1.0	-52.51	302.56	3.42	-49.09
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCCO2)C(C)=C1	REAL250004722171	0	38	-1.0	-54.76	316.05	3.70	-51.06
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2C)CCC1	REAL250004722172	0	38	-1.0	-54.01	316.10	4.87	-49.14
CCC(C)OCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722173	0	40	-1.0	-53.89	337.01	4.37	-49.52
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2(C)C)C(C)=C1	REAL250004722174	0	37	-1.0	-51.96	308.92	4.30	-47.66
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)COC2)C(C)=C1	REAL250004722175	0	35	-1.0	-48.14	299.05	1.43	-46.71
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC2C)C(C)=C1	REAL250004722176	0	40	-1.0	-52.29	320.88	4.68	-47.61
CC1=CC=C(S(=O)(=O)[N-]C(=O)COC(C)(C)C)C(C)=C1	REAL250004722177	0	40	-1.0	-54.18	330.27	3.96	-50.22
C#CCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722178	0	38	-1.0	-50.67	331.67	5.33	-45.34
COCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2C)CC1	REAL250004722179	0	38	-1.0	-55.72	321.88	3.50	-52.22
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2C)OC=N1	REAL250004722180	0	33	-1.0	-51.90	294.54	-0.09	-51.99
C#CCOCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722181	0	36	-1.0	-49.55	322.70	3.07	-46.48
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(C)C2)C(C)=C1	REAL250004722182	0	40	-1.0	-51.99	326.40	4.80	-47.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2)C(C)=C1	REAL250004722183	0	32	-1.0	-46.94	289.34	2.73	-44.21
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722184	0	42	-1.0	-53.34	331.98	4.64	-48.70
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCOCC2)C(C)=C1	REAL250004722185	0	36	-1.0	-53.33	306.51	2.50	-50.83
CC#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722186	0	38	-1.0	-53.12	332.00	5.51	-47.61
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCOC2)C(C)=C1	REAL250004722187	0	38	-1.0	-49.04	315.38	2.09	-46.95
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C=CCCC2)C(C)=C1	REAL250004722188	0	38	-1.0	-52.04	315.42	4.75	-47.29
COC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2C)CCC1	REAL250004722189	0	38	-1.0	-52.01	317.73	2.43	-49.58
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722190	0	34	-1.0	-48.59	299.76	0.18	-48.41
COC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722191	0	40	-1.0	-52.22	336.10	3.09	-49.13
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722192	0	42	-1.0	-51.04	333.97	4.97	-46.07
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722193	0	35	-1.0	-52.33	310.17	4.55	-47.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C)CC2)C(C)=C1	REAL250004722194	0	37	-1.0	-50.63	312.73	4.35	-46.28
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722195	0	39	-1.0	-50.62	317.84	4.52	-46.10
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C(C)=C1	REAL250004722196	0	34	-1.0	-52.60	293.69	3.76	-48.84
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2C)=CO1	REAL250004722197	0	34	-1.0	-55.63	303.67	3.60	-52.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=NNC=C2)C(C)=C1	REAL250004722198	0	34	-1.0	-58.18	300.88	1.74	-56.44
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COC(C)C2)C(C)=C1	REAL250004722199	0	38	-1.0	-48.63	316.72	2.41	-46.22
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)C(C)C)C(C)=C1	REAL250004722200	0	36	-1.0	-49.00	303.87	3.89	-45.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=COC=C2)C(C)=C1	REAL250004722201	0	34	-1.0	-52.07	302.55	3.25	-48.82
COC(C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C)C(C)C	REAL250004722202	0	40	-1.0	-54.45	329.46	3.87	-50.58
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CCCC2)C(C)=C1	REAL250004722203	0	37	-1.0	-50.90	312.27	4.21	-46.69
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)C(C)=C1	REAL250004722204	0	34	-1.0	-52.57	293.70	3.76	-48.81
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722205	0	38	-1.0	-60.06	327.59	3.94	-56.12
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=NC=N2)C(C)=C1	REAL250004722206	0	32	-1.0	-52.13	290.27	2.59	-49.54
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(F)C2)C(C)=C1	REAL250004722207	0	37	-1.0	-49.31	311.34	4.26	-45.05
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CCC2)C(C)=C1	REAL250004722208	0	34	-1.0	-50.27	294.98	3.62	-46.65
CCCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722209	0	42	-1.0	-51.57	343.06	5.32	-46.25
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=NN2C)C(C)=C1	REAL250004722210	0	33	-1.0	-45.24	293.39	1.44	-43.80
COC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722211	0	40	-1.0	-53.91	323.93	3.76	-50.15
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NC=CS2)C(C)=C1	REAL250004722212	0	30	-1.0	-53.95	285.46	1.81	-52.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C#N)C(C)=C1	REAL250004722213	0	37	-1.0	-42.66	313.86	3.99	-38.67
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722214	0	40	-1.0	-55.37	326.37	3.67	-51.70
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(F)F)C(C)=C1	REAL250004722215	0	33	-1.0	-49.56	295.55	3.52	-46.04
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722216	0	37	-1.0	-52.35	311.43	4.70	-47.65
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2OCCO2)C(C)=C1	REAL250004722217	0	36	-1.0	-53.34	308.93	1.81	-51.53
COC(C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C)C1CC1	REAL250004722218	0	38	-1.0	-53.33	326.90	3.95	-49.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCOC2)C(C)=C1	REAL250004722219	0	38	-1.0	-50.76	316.32	2.44	-48.32
CSC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2C)CC1	REAL250004722220	0	35	-1.0	-50.77	314.96	4.22	-46.55
CCC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722221	0	42	-1.0	-51.02	340.18	5.20	-45.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C2)C(C)=C1	REAL250004722222	0	40	-1.0	-52.15	323.50	4.52	-47.63
CC1=CC=C(S(=O)(=O)[N-]C(=O)COC(F)F)C(C)=C1	REAL250004722223	0	31	-1.0	-51.06	285.71	2.22	-48.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN(C)N=C2)C(C)=C1	REAL250004722224	0	33	-1.0	-53.36	298.18	0.72	-52.64
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722225	0	37	-1.0	-53.15	314.68	4.70	-48.45
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2(F)F)C(C)=C1	REAL250004722226	0	31	-1.0	-50.13	285.32	3.24	-46.89
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC(C)C)C(C)=C1	REAL250004722227	0	42	-1.0	-50.94	343.45	5.32	-45.62
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NSC=C2)C(C)=C1	REAL250004722228	0	30	-1.0	-55.72	284.42	2.05	-53.67
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722229	0	36	-1.0	-55.80	321.97	4.07	-51.73
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722230	0	37	-1.0	-52.83	312.40	4.56	-48.27
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722231	0	37	-1.0	-51.28	310.58	4.08	-47.20
CC1=CC=C(S(=O)(=O)[N-]C(=O)CSC2CC2)C(C)=C1	REAL250004722232	0	35	-1.0	-51.69	316.91	4.45	-47.24
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)C(C)=C1	REAL250004722233	0	38	-1.0	-53.04	325.99	5.33	-47.71
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722234	0	40	-1.0	-52.15	330.98	4.77	-47.38
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722235	0	37	-1.0	-52.01	309.62	4.52	-47.49
CCCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722238	0	40	-1.0	-52.72	336.98	4.19	-48.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2)C(C)=C1	REAL250004722239	0	34	-1.0	-61.97	303.29	2.35	-59.62
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722240	0	40	-1.0	-53.01	336.19	5.48	-47.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=CS2)C(C)=C1	REAL250004722241	0	30	-1.0	-51.74	285.58	1.76	-49.98
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC2CC2)C(C)=C1	REAL250004722242	0	40	-1.0	-51.00	336.00	5.60	-45.40
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC2C)C(C)=C1	REAL250004722243	0	37	-1.0	-51.12	312.07	4.48	-46.64
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=N2)C(C)=C1	REAL250004722244	0	33	-1.0	-56.38	298.38	1.05	-55.33
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=CN2C)C(C)=C1	REAL250004722245	0	34	-1.0	-53.40	298.57	4.21	-49.19
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722246	0	38	-1.0	-50.64	325.28	4.76	-45.88
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(CCF)CC2)C(C)=C1	REAL250004722247	0	37	-1.0	-50.57	321.28	4.41	-46.16
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C2CC2)C(C)=C1	REAL250004722248	0	40	-1.0	-52.74	325.76	4.76	-47.98
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C2CCC2)C(C)=C1	REAL250004722249	0	40	-1.0	-51.60	328.66	4.96	-46.64
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])C(C)=C1	REAL250004722250	0	33	-1.0	-46.04	301.28	3.44	-42.60
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CC3)C(C)=C1	REAL250004722251	0	35	-1.0	-53.06	304.77	4.56	-48.50
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)=C2CCC2)C(C)=C1	REAL250004722252	0	35	-1.0	-52.79	306.86	4.56	-48.23
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC2F)C(C)=C1	REAL250004722253	0	34	-1.0	-56.70	296.70	3.88	-52.82
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722254	0	40	-1.0	-50.84	326.66	4.62	-46.22
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CC2)C(C)=C1	REAL250004722255	0	31	-1.0	-50.01	278.97	3.14	-46.87
COC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2C)CC1	REAL250004722256	0	35	-1.0	-50.85	300.55	2.21	-48.64
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(=O)C2)C(C)=C1	REAL250004722257	0	36	-1.0	-48.77	308.84	3.31	-45.46
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(CF)CCC2)C(C)=C1	REAL250004722258	0	37	-1.0	-47.99	310.59	4.19	-43.80
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(CF)CC2)C(C)=C1	REAL250004722260	0	34	-1.0	-48.33	296.74	3.85	-44.48
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC3)C(C)=C1	REAL250004722261	0	36	-1.0	-50.12	308.55	2.34	-47.78
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722262	0	42	-1.0	-52.76	337.55	4.93	-47.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3CC3C2)C(C)=C1	REAL250004722263	0	38	-1.0	-52.44	315.08	4.91	-47.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC2(C)C)C(C)=C1	REAL250004722264	0	40	-1.0	-53.46	325.26	4.52	-48.94
CCCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722265	0	37	-1.0	-52.99	317.56	4.63	-48.36
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722266	0	34	-1.0	-55.00	301.03	3.29	-51.71
COC1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2C)C1	REAL250004722267	0	38	-1.0	-54.55	321.98	2.56	-51.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CF)C(C)=C1	REAL250004722268	0	33	-1.0	-45.96	287.73	3.26	-42.70
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2COC(=O)N2)C(C)=C1	REAL250004722269	0	33	-1.0	-49.26	294.18	-1.09	-50.35
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3COC[C@@H]32)C(C)=C1	REAL250004722270	0	36	-1.0	-51.96	307.98	2.47	-49.49
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)C(C)=C1	REAL250004722271	0	38	-1.0	-51.95	316.23	4.92	-47.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)C(C)=C1	REAL250004722272	0	38	-1.0	-52.61	320.48	4.94	-47.67
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722273	0	33	-1.0	-48.31	295.92	2.66	-45.65
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)O2)C(C)=C1	REAL250004722274	0	34	-1.0	-52.46	300.12	3.59	-48.87
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722275	0	40	-1.0	-55.22	329.69	3.94	-51.28
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=N2)C(C)=C1	REAL250004722276	0	32	-1.0	-56.26	290.31	1.70	-54.56
COCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722277	0	35	-1.0	-53.97	308.33	2.13	-51.84
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722278	0	33	-1.0	-57.10	295.16	2.50	-54.60
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN(C)N=N2)C(C)=C1	REAL250004722279	0	32	-1.0	-54.58	293.11	0.28	-54.30
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2C)=C1	REAL250004722280	0	34	-1.0	-55.51	303.34	3.46	-52.05
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2C)NC=N1	REAL250004722281	0	34	-1.0	-52.27	298.56	2.66	-49.61
CCCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722282	0	42	-1.0	-50.69	337.41	5.81	-44.88
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722283	0	40	-1.0	-48.80	323.24	4.77	-44.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)COC2CC2)C(C)=C1	REAL250004722284	0	35	-1.0	-53.77	306.74	3.43	-50.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)CO2)C(C)=C1	REAL250004722285	0	38	-1.0	-54.95	318.73	3.56	-51.39
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)C(C)=C1	REAL250004722286	0	38	-1.0	-52.74	316.48	5.31	-47.43
C#CCSCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722287	0	33	-1.0	-53.04	311.69	4.33	-48.71
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NC=CC=N2)C(C)=C1	REAL250004722288	0	32	-1.0	-61.51	290.90	1.98	-59.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CON=C2)C(C)=C1	REAL250004722289	0	33	-1.0	-49.84	296.79	2.68	-47.16
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)C(C)=C1	REAL250004722290	0	38	-1.0	-54.76	317.68	4.87	-49.89
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)C=CCC2)C(C)=C1	REAL250004722291	0	38	-1.0	-52.03	316.84	4.77	-47.26
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722292	0	40	-1.0	-49.88	332.93	5.08	-44.80
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(F)O2)C(C)=C1	REAL250004722293	0	31	-1.0	-48.72	288.29	2.72	-46.00
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC=CC2)C(C)=C1	REAL250004722294	0	38	-1.0	-51.76	316.80	4.61	-47.15
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722295	0	37	-1.0	-51.99	321.00	0.80	-51.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2(C)CC2)C(C)=C1	REAL250004722296	0	40	-1.0	-50.75	331.26	5.00	-45.75
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC2F)C(C)=C1	REAL250004722297	0	34	-1.0	-50.15	295.16	3.68	-46.47
COC1(CC(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2C)CC1	REAL250004722298	0	38	-1.0	-53.81	323.58	3.48	-50.33
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)C(C)=C1	REAL250004722299	0	34	-1.0	-52.83	300.29	3.89	-48.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)CF)C(C)=C1	REAL250004722300	0	36	-1.0	-46.37	306.82	3.76	-42.61
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC=CCO2)C(C)=C1	REAL250004722301	0	36	-1.0	-54.22	307.86	3.57	-50.65
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC(F)C2)C(C)=C1	REAL250004722302	0	37	-1.0	-53.47	316.31	4.45	-49.02
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722303	0	40	-1.0	-50.94	338.81	5.26	-45.68
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)C(C)=C1	REAL250004722304	0	32	-1.0	-46.45	293.31	3.51	-42.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)C(C)=C1	REAL250004722305	0	32	-1.0	-59.36	289.32	3.38	-55.98
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722306	0	37	-1.0	-50.49	317.31	4.47	-46.02
CCC(C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C)C(C)C	REAL250004722307	0	42	-1.0	-50.43	328.90	5.39	-45.04
CC(=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C)C(C)C	REAL250004722308	0	40	-1.0	-52.92	328.95	5.03	-47.89
CC(C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C)=C1CC1	REAL250004722309	0	35	-1.0	-54.37	306.70	4.63	-49.74
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(F)C2)C(C)=C1	REAL250004722310	0	34	-1.0	-48.85	295.14	3.68	-45.17
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722311	0	33	-1.0	-49.52	289.36	3.29	-46.23
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC(C)C2)C(C)=C1	REAL250004722312	0	40	-1.0	-53.46	322.53	4.57	-48.89
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2C)CCO1	REAL250004722313	0	36	-1.0	-52.42	306.45	2.98	-49.44
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(N)=O)C(C)=C1	REAL250004722314	0	34	-1.0	-51.57	299.07	-0.69	-52.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2F)C(C)=C1	REAL250004722315	0	31	-1.0	-56.25	278.53	3.14	-53.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)CN2N=CN=N2)C(C)=C1	REAL250004722316	0	32	-1.0	-51.40	292.13	1.47	-49.93
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722317	0	40	-1.0	-50.96	334.34	5.22	-45.74
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2CC2)C(C)=C1	REAL250004722318	0	35	-1.0	-53.08	307.36	4.51	-48.57
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)CC2CC2)C(C)=C1	REAL250004722319	0	37	-1.0	-49.71	321.68	4.67	-45.04
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COC(=O)N2)C(C)=C1	REAL250004722320	0	33	-1.0	-49.38	294.23	-1.10	-50.48
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2COC(=O)N2)C(C)=C1	REAL250004722321	0	33	-1.0	-49.37	294.19	-1.09	-50.46
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722322	0	38	-1.0	-54.12	323.16	5.21	-48.91
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCOC2CC2)C(C)=C1	REAL250004722323	0	38	-1.0	-48.66	327.69	3.11	-45.55
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC(F)C2)C(C)=C1	REAL250004722324	0	37	-1.0	-49.12	311.60	4.16	-44.96
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C(C)=C1	REAL250004722325	0	34	-1.0	-52.60	293.69	3.76	-48.84
CCC(CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C)OC	REAL250004722326	0	40	-1.0	-52.39	329.89	3.84	-48.55
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C(C)C)C(C)=C1	REAL250004722327	0	40	-1.0	-52.98	334.16	5.07	-47.91
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C2)CO3)C(C)=C1	REAL250004722328	0	36	-1.0	-54.87	305.95	2.24	-52.63
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)C(C)=C1	REAL250004722329	0	38	-1.0	-51.48	315.81	4.73	-46.75
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC(=O)C2)C(C)=C1	REAL250004722330	0	36	-1.0	-51.06	312.43	3.44	-47.62
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)CC#N)C(C)=C1	REAL250004722331	0	37	-1.0	-44.06	318.85	3.87	-40.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)(F)C2)C(C)=C1	REAL250004722332	0	37	-1.0	-51.89	314.80	4.23	-47.66
CCSCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722333	0	34	-1.0	-52.07	305.92	3.81	-48.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(C)O2)C(C)=C1	REAL250004722334	0	38	-1.0	-55.57	319.14	3.69	-51.88
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC23CC(C2)C3)C(C)=C1	REAL250004722335	0	38	-1.0	-52.17	315.58	5.01	-47.16
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722336	0	38	-1.0	-53.48	331.24	5.29	-48.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC=CC2)C(C)=C1	REAL250004722337	0	38	-1.0	-51.31	317.84	4.83	-46.48
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(=O)CO2)C(C)=C1	REAL250004722338	0	34	-1.0	-51.80	300.69	1.95	-49.85
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](F)C3)C(C)=C1	REAL250004722339	0	35	-1.0	-55.30	307.37	4.37	-50.93
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCCOC2)C(C)=C1	REAL250004722340	0	36	-1.0	-52.67	306.49	2.50	-50.17
C=CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2C)CCC1	REAL250004722341	0	38	-1.0	-54.02	316.91	4.88	-49.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H](C)C3)C(C)=C1	REAL250004722342	0	38	-1.0	-54.21	320.42	4.88	-49.33
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COC(=O)O2)C(C)=C1	REAL250004722343	0	32	-1.0	-50.60	290.41	2.74	-47.86
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722344	0	34	-1.0	-53.15	294.74	2.40	-50.75
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)C(C)=C1	REAL250004722345	0	38	-1.0	-52.55	314.79	4.84	-47.71
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)C(C)=C1	REAL250004722346	0	31	-1.0	-50.30	283.81	3.28	-47.02
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)C(C)=C1	REAL250004722347	0	31	-1.0	-50.82	283.39	3.46	-47.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](C)C3)C(C)=C1	REAL250004722348	0	38	-1.0	-54.76	321.77	4.93	-49.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)O2)C(C)=C1	REAL250004722349	0	34	-1.0	-56.51	299.76	3.84	-52.67
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)C2CCC2)C(C)=C1	REAL250004722350	0	37	-1.0	-50.07	312.63	4.36	-45.71
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C2)OC3)C(C)=C1	REAL250004722351	0	36	-1.0	-50.27	306.17	2.08	-48.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)C(C)=C1	REAL250004722352	0	37	-1.0	-51.54	305.04	4.22	-47.32
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCO[C@H]2C)C(C)=C1	REAL250004722353	0	38	-1.0	-53.73	314.07	2.24	-51.49
CC1=CC=C(S(=O)(=O)[N-]C(=O)CN2C=NC=N2)C(C)=C1	REAL250004722354	0	33	-1.0	-55.43	296.82	4.16	-51.27
C#CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722355	0	33	-1.0	-55.23	301.75	3.36	-51.87
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004722356	0	33	-1.0	-53.84	295.18	4.25	-49.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)C(C)=C1	REAL250004722357	0	32	-1.0	-49.76	286.25	-1.34	-51.10
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2CCC2)C(C)=C1	REAL250004722358	0	38	-1.0	-53.13	323.79	5.02	-48.11
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2C)O1	REAL250004722359	0	33	-1.0	-52.73	298.15	0.22	-52.51
COC1=CC=C(NC(C)=O)C=C1S(=O)(=O)[N-]C(C)=O	REAL250004722360	0	32	-1.0	-70.40	288.95	-1.27	-71.67
O=C([N-]S(=O)(=O)C1=CC=CC(N2C=NN=N2)=C1)C1CC1	REAL250004722361	0	30	-1.0	-61.28	283.75	1.80	-59.48
CC(=O)[N-]S(=O)(=O)C1=CC=CC(N2C=NN=N2)=C1	REAL250004722362	0	26	-1.0	-58.97	252.87	0.21	-58.76
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(N2C=NN=N2)=C1	REAL250004722363	0	32	-1.0	-59.81	293.73	1.69	-58.12
CCCC(=O)[N-]S(=O)(=O)C1=CC=CC(N2C=NN=N2)=C1	REAL250004722364	0	32	-1.0	-59.56	294.68	1.79	-57.77
CCC(=O)[N-]S(=O)(=O)C1=CC=CC(N2C=NN=N2)=C1	REAL250004722365	0	29	-1.0	-59.16	273.19	1.03	-58.13
CC(C)(C)N1N=C(C(=O)[N-]S(C)(=O)=O)C=C1C1CC1	REAL250004722366	0	37	-1.0	-59.97	311.01	1.91	-58.06
CC1=CC(C(=O)[N-]S(C)(=O)=O)=CC(C)=C1OC(F)F	REAL250004722367	0	31	-1.0	-52.24	281.64	1.55	-50.69
CCC1=NOC2=NC=C(C(=O)[N-]S(C)(=O)=O)C=C12	REAL250004722368	0	28	-1.0	-42.97	264.41	-1.27	-44.24
CCC(OC1=CC=CC=C1C)C(=O)[N-]S(C)(=O)=O	REAL250004722369	0	34	-1.0	-52.08	288.59	2.84	-49.24
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CC=CS1	REAL250004722370	0	28	-1.0	-53.33	275.50	-1.40	-54.73
CS(=O)(=O)[N-]C(=O)CCCNC(=O)C1=CC=CC=C1	REAL250004722371	0	34	-1.0	-49.61	304.86	0.39	-49.22
CS(=O)(=O)[N-]C(=O)C1=CC(Cl)=C2OCCOC2=C1	REAL250004722372	0	27	-1.0	-49.51	264.90	0.26	-49.25
CCC1=CC=C(CCC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004722373	0	33	-1.0	-46.83	291.17	3.39	-43.44
COC1=CC=CC(CCC(=O)[N-]S(C)(=O)=O)=C1OC	REAL250004722374	0	35	-1.0	-51.18	308.60	1.25	-49.93
CS(=O)(=O)[N-]C(=O)C1=CC=C(C2=CC=CC=C2Cl)O1	REAL250004722375	0	28	-1.0	-54.34	283.31	2.75	-51.59
CS(=O)(=O)[N-]C(=O)C1=CC=C(C2=CC=C(F)C=C2)S1	REAL250004722376	0	28	-1.0	-50.03	280.08	3.23	-46.80
CS(=O)C1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004722377	0	26	-1.0	-58.65	256.69	-0.84	-59.49
CS(=O)(=O)[N-]C(=O)C1=CC=C2OCCCOC2=C1	REAL250004722378	0	30	-1.0	-51.84	267.30	0.53	-51.31
CC1=C(C(=O)[N-]S(C)(=O)=O)OC2=CC=C(F)C=C21	REAL250004722379	0	27	-1.0	-48.06	258.25	1.55	-46.51
CC1=C(C(=O)[N-]S(C)(=O)=O)OC2=C(F)C=CC=C12	REAL250004722380	0	27	-1.0	-53.61	258.17	1.55	-52.06
CS(=O)(=O)[N-]C(=O)C1=CC=C(N2C=CC=N2)C=C1	REAL250004722381	0	28	-1.0	-53.10	262.78	1.77	-51.33
CC1=CSC(=O)N1CCC(=O)[N-]S(C)(=O)=O	REAL250004722382	0	27	-1.0	-50.23	260.73	-0.35	-50.58
CS(=O)(=O)[N-]C(=O)C1=CC=C2NC(=O)COC2=C1	REAL250004722383	0	27	-1.0	-50.74	255.16	-2.18	-52.92
CS(=O)(=O)[N-]C(=O)C1=CC=C2OCC(=O)NC2=C1	REAL250004722384	0	27	-1.0	-49.83	255.21	-2.20	-52.03
CS(=O)(=O)[N-]C(=O)C1=CC=C(N2CCCC2=O)C=C1	REAL250004722385	0	32	-1.0	-56.74	282.12	1.70	-55.04
CS(=O)(=O)[N-]C(=O)C1=CC=C(NC(N)=O)C=C1	REAL250004722386	0	27	-1.0	-56.73	253.39	-3.33	-60.06
CC1=CC(C)=C(OCC(=O)[N-]S(C)(=O)=O)C(C)=C1	REAL250004722387	0	34	-1.0	-51.77	299.01	3.06	-48.71
CS(=O)(=O)[N-]C(=O)C1=CC=C(OCC2CCCO2)C=C1	REAL250004722388	0	36	-1.0	-53.04	312.73	1.18	-51.86
COC(=O)C1=CC=C(C=CC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004722389	0	31	-1.0	-49.57	291.55	2.32	-47.25
CC1=CC(OCC(=O)[N-]S(C)(=O)=O)=CC=C1C(C)C	REAL250004722390	0	37	-1.0	-50.89	313.43	3.39	-47.50
CCC1=CC=CC(OCC(=O)[N-]S(C)(=O)=O)=C1	REAL250004722391	0	31	-1.0	-51.07	278.69	2.38	-48.69
CS(=O)(=O)[N-]C(=O)CC1=CC=C2OCCOC2=C1	REAL250004722392	0	30	-1.0	-50.52	271.38	0.30	-50.22
CCC1=CC=C(C(=O)CCC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004722393	0	35	-1.0	-47.09	311.38	3.22	-43.87
CC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1[N+](=O)[O-]	REAL250004722394	0	26	-1.0	-52.13	248.65	1.74	-50.39
COC1=CC=C(CCC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004722395	0	31	-1.0	-47.02	277.78	1.25	-45.77
CN1C=C(C(=O)[N-]S(C)(=O)=O)C2=CC=CC=C21	REAL250004722396	0	28	-1.0	-60.54	258.63	2.16	-58.38
CC1=C(CCC(=O)[N-]S(C)(=O)=O)C(C)=C(C#N)C(=O)N1	REAL250004722397	0	34	-1.0	-49.43	303.31	-0.00	-49.43
CC1=C(C(=O)[N-]S(C)(=O)=O)SC2=CC=CC(F)=C21	REAL250004722398	0	27	-1.0	-52.28	261.13	2.48	-49.80
CS(=O)(=O)[N-]C(=O)C1=CC2=CC=C(F)C=C2S1	REAL250004722399	0	24	-1.0	-47.94	249.09	1.97	-45.97
CCC1=CC=C(C=CC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004722400	0	31	-1.0	-49.88	279.69	3.10	-46.78
CC1=CC(N2C(C)=CC(C(=O)[N-]S(C)(=O)=O)=C2C)=NO1	REAL250004722401	0	34	-1.0	-54.86	305.95	3.31	-51.55
CC1=C(C(=O)[N-]S(C)(=O)=O)SC(C2=CC=CC=C2)=N1	REAL250004722402	0	30	-1.0	-49.97	287.37	1.96	-48.01
CS(=O)(=O)[N-]C(=O)C1=CSC(C2=CC=CC=C2)=N1	REAL250004722403	0	27	-1.0	-54.71	270.26	1.20	-53.51
CS(=O)(=O)CC1=CC=CC(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004722404	0	30	-1.0	-65.92	289.53	-1.25	-67.17
CS(=O)(=O)[N-]C(=O)CCC1=NC(C2=CC=CC=C2)=NO1	REAL250004722405	0	32	-1.0	-45.90	299.18	0.58	-45.32
COC1=CC=C(C)C=C1C=CC(=O)[N-]S(C)(=O)=O	REAL250004722406	0	32	-1.0	-55.24	286.55	1.69	-53.55
COC1=CC=C(CC(=O)[N-]S(C)(=O)=O)C=C1F	REAL250004722407	0	28	-1.0	-48.13	262.61	0.52	-47.61
CC1=CC=NN1C1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004722408	0	31	-1.0	-51.75	281.72	2.16	-49.59
COC1=CC=C(CCC(=O)[N-]S(C)(=O)=O)C=C1OC	REAL250004722409	0	35	-1.0	-48.46	307.03	1.15	-47.31
CC1=CC=CC(OC(C)C(=O)[N-]S(C)(=O)=O)=C1	REAL250004722410	0	31	-1.0	-51.93	274.83	2.21	-49.72
CS(=O)(=O)[N-]C(=O)C1=CC=C(N2C=NN=N2)C=C1	REAL250004722411	0	26	-1.0	-52.09	252.65	0.75	-51.34
COC1=CC(C=CC(=O)[N-]S(C)(=O)=O)=CC(OC)=C1	REAL250004722412	0	33	-1.0	-51.61	295.74	0.26	-51.35
CS(=O)(=O)[N-]C(=O)C1=CC=C(SC(F)(F)F)C=C1	REAL250004722413	0	25	-1.0	-47.05	260.73	2.00	-45.05
CS(=O)(=O)[N-]C(=O)C1=CC(C2=CC=CC=C2)=NN1	REAL250004722414	0	28	-1.0	-47.35	265.29	0.43	-46.92
COC1=CC(CCC(=O)[N-]S(C)(=O)=O)=CC(OC)=C1	REAL250004722415	0	35	-1.0	-49.46	307.28	0.56	-48.90
CS(=O)(=O)[N-]C(=O)C1=CC=C(Br)C=C1F	REAL250004722416	0	21	-1.0	-49.84	230.34	1.24	-48.60
CS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CC=C1F	REAL250004722417	0	21	-1.0	-51.09	225.78	1.13	-49.96
CCCCC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004722418	0	33	-1.0	-51.19	290.38	3.56	-47.63
CS(=O)(=O)[N-]C(=O)C1COC2=CC=C(Cl)C=C2C1	REAL250004722419	0	29	-1.0	-43.88	274.50	1.48	-42.40
CS(=O)(=O)[N-]C(=O)C1=CC=C(OCC(N)=O)C=C1	REAL250004722420	0	29	-1.0	-57.08	272.49	-2.02	-59.10
CC(=O)C1=C(C)OC(CCC(=O)[N-]S(C)(=O)=O)=C1	REAL250004722421	0	32	-1.0	-46.56	290.93	1.39	-45.17
CS(=O)(=O)[N-]C(=O)CCN1CCSC1=O	REAL250004722422	0	26	-1.0	-52.63	251.78	-1.12	-53.75
CCN1C=C(C(=O)[N-]S(C)(=O)=O)C2=CC=CC=C21	REAL250004722423	0	31	-1.0	-60.50	280.62	3.08	-57.42
CS(=O)(=O)[N-]C(=O)CN1N=NC2=CC=CC=C2C1=O	REAL250004722424	0	28	-1.0	-59.37	268.76	-1.21	-60.58
CS(=O)(=O)[N-]C(=O)CCC1=CN(C2=CC=CC=C2)N=C1	REAL250004722425	0	34	-1.0	-49.30	307.11	3.14	-46.16
CS(=O)(=O)[N-]C(=O)C1=CC2=CC(Cl)=CC=C2OC1	REAL250004722426	0	27	-1.0	-48.14	267.03	1.57	-46.57
CC1CC1C1=CC=C(C=CC(=O)[N-]S(C)(=O)=O)O1	REAL250004722427	0	32	-1.0	-51.26	289.55	2.80	-48.46
CS(=O)(=O)[N-]C(=O)CCN1N=NC2=CC=CC=C2C1=O	REAL250004722428	0	31	-1.0	-54.01	289.79	-0.72	-54.73
CS(=O)(=O)[N-]C(=O)CC1=CC=CC2=CC=CC=C21	REAL250004722429	0	30	-1.0	-51.31	269.56	3.27	-48.04
CS(=O)(=O)[N-]C(=O)C1=CC=C(Br)C=C1	REAL250004722430	0	21	-1.0	-46.55	225.78	1.18	-45.37
CS(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=CS1	REAL250004722431	0	26	-1.0	-47.69	259.38	0.86	-46.83
CS(=O)(=O)[N-]C(=O)C1=NC2=CC=CC=C2C=C1	REAL250004722432	0	26	-1.0	-56.02	246.61	0.82	-55.20
CC(C)(C)C1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004722433	0	33	-1.0	-51.24	280.61	2.88	-48.36
CS(=O)(=O)[N-]C(=O)C1=CC=C(OC2=CC=CC=C2)C=C1	REAL250004722434	0	32	-1.0	-48.74	293.13	3.43	-45.31
CS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)(F)F)C=C1	REAL250004722435	0	24	-1.0	-45.48	243.20	1.56	-43.92
CS(=O)(=O)[N-]C(=O)C1=CC=CC(C(F)(F)F)=C1	REAL250004722436	0	24	-1.0	-49.56	243.54	1.57	-47.99
CS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1[N+](=O)[O-]	REAL250004722437	0	23	-1.0	-55.23	245.73	2.14	-53.09
CS(=O)(=O)[N-]C(=O)C=CC1=CC=C([N+](=O)[O-])C=C1	REAL250004722438	0	27	-1.0	-46.65	264.98	2.32	-44.33
CS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1Cl	REAL250004722439	0	21	-1.0	-45.98	233.74	1.54	-44.44
CS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C(Cl)=C1	REAL250004722440	0	21	-1.0	-43.91	236.38	1.53	-42.38
CC(=O)NC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004722441	0	28	-1.0	-59.02	260.77	-0.53	-59.55
CS(=O)(=O)[N-]C(=O)CCCC1=CNC2=CC=CC=C12	REAL250004722442	0	34	-1.0	-52.22	301.68	2.79	-49.43
CS(=O)(=O)[N-]C(=O)CC1=CNC2=CC=CC=C12	REAL250004722443	0	28	-1.0	-52.43	258.79	1.20	-51.23
CS(=O)(=O)[N-]C(=O)CC12CC3CC(CC(C3)C1)C2	REAL250004722444	0	38	-1.0	-47.77	281.81	2.96	-44.81
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CSC=C1	REAL250004722445	0	28	-1.0	-54.71	274.69	-1.49	-56.20
CS(=O)(=O)[N-]C(=O)CCCNC(=O)C1=CSC=C1	REAL250004722446	0	31	-1.0	-49.30	296.19	-0.70	-50.00
CC1=C(C(=O)[N-]S(C)(=O)=O)OC2=CC=C(Cl)C=C21	REAL250004722447	0	27	-1.0	-48.32	268.47	2.01	-46.31
CS(=O)(=O)[N-]C(=O)C1=CC=C(CN2CCCC2=O)C=C1	REAL250004722448	0	35	-1.0	-56.61	311.95	2.32	-54.29
CS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2S1	REAL250004722449	0	24	-1.0	-52.29	242.69	1.90	-50.39
CC(CC(=O)[N-]S(C)(=O)=O)NC(=O)C1=CC=CC=C1	REAL250004722450	0	34	-1.0	-53.77	302.71	0.73	-53.04
CC(=O)NC(CC(=O)[N-]S(C)(=O)=O)C1=CC=C(C)C=C1	REAL250004722451	0	37	-1.0	-51.57	327.15	1.47	-50.10
CC(C)C1=CC=C(OCC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004722452	0	34	-1.0	-50.16	295.99	2.86	-47.30
COC1=CN(C2=CC=CC=C2)N=C1C(=O)[N-]S(C)(=O)=O	REAL250004722453	0	32	-1.0	-63.12	295.41	1.21	-61.91
CC(=O)NC1=CC=C(CC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004722454	0	31	-1.0	-53.38	282.96	0.03	-53.35
CC(C)(C)C1=CC=CC=C1OCC(=O)[N-]S(C)(=O)=O	REAL250004722455	0	37	-1.0	-50.57	306.97	3.46	-47.11
CC1=CC2=NC(C(=O)[N-]S(C)(=O)=O)=CN2C=C1	REAL250004722456	0	27	-1.0	-59.53	254.50	1.54	-57.99
COC1=CC(C(=O)[N-]S(C)(=O)=O)=CC2=C1OCCO2	REAL250004722457	0	31	-1.0	-52.92	278.11	-0.42	-53.34
CC1=CC(C(=O)[N-]S(C)(=O)=O)=C(C)N1CC1=CC=CO1	REAL250004722458	0	35	-1.0	-57.40	310.54	3.02	-54.38
CS(=O)(=O)[N-]C(=O)C1=CC=C(N2C=CC=C2)C=C1	REAL250004722459	0	29	-1.0	-49.27	265.22	3.34	-45.93
CC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1N1C=CC=C1	REAL250004722460	0	32	-1.0	-52.51	286.53	4.10	-48.41
CCCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726929	0	35	-1.0	-46.02	321.48	2.93	-43.09
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)=N1	REAL250004726930	0	29	-1.0	-55.02	287.21	1.29	-53.73
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726931	0	35	-1.0	-46.17	320.51	4.24	-41.93
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=CS2)C=C1	REAL250004726932	0	25	-1.0	-45.61	269.49	0.69	-44.92
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC2CC2)C=C1	REAL250004726933	0	35	-1.0	-44.32	320.32	4.36	-39.96
CC1CC1CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726934	0	32	-1.0	-44.79	298.03	3.45	-41.34
CN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)N=N1	REAL250004726935	0	28	-1.0	-49.78	282.71	-0.19	-49.97
CN1C=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726936	0	29	-1.0	-47.55	282.48	3.14	-44.41
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726937	0	33	-1.0	-44.05	309.60	3.52	-40.53
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CCOC2)C=C1	REAL250004726938	0	30	-1.0	-43.07	285.91	0.55	-42.52
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(CCF)CC2)C=C1	REAL250004726939	0	32	-1.0	-44.58	305.20	3.35	-41.23
CC(C)(C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1)C1CC1	REAL250004726940	0	35	-1.0	-46.34	309.67	3.69	-42.65
CC(C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1)C1CCC1	REAL250004726941	0	35	-1.0	-45.19	312.57	3.89	-41.30
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])C=C1	REAL250004726942	0	28	-1.0	-40.66	285.20	2.38	-38.28
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CC3)C=C1	REAL250004726943	0	30	-1.0	-46.71	288.68	3.49	-43.22
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)=C2CCC2)C=C1	REAL250004726944	0	30	-1.0	-45.95	291.19	3.32	-42.63
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)CC1F	REAL250004726945	0	29	-1.0	-50.02	280.63	2.80	-47.22
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726946	0	35	-1.0	-44.36	310.98	3.38	-40.98
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CC2)C=C1	REAL250004726947	0	26	-1.0	-43.90	262.89	2.07	-41.83
COC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)CC1	REAL250004726948	0	30	-1.0	-45.66	288.41	0.94	-44.72
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(=O)C2)C=C1	REAL250004726949	0	31	-1.0	-42.83	292.73	2.23	-40.60
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(CF)CCC2)C=C1	REAL250004726950	0	32	-1.0	-48.23	295.54	3.42	-44.81
N#CCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726951	0	32	-1.0	-45.22	309.56	3.30	-41.92
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(CF)CC2)C=C1	REAL250004726952	0	29	-1.0	-48.74	280.11	3.09	-45.65
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC3)C=C1	REAL250004726953	0	31	-1.0	-47.51	292.49	1.22	-46.29
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726954	0	37	-1.0	-45.97	321.86	3.69	-42.28
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3CC3C2)C=C1	REAL250004726955	0	33	-1.0	-45.60	299.95	3.86	-41.74
CC1(C)CCC1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726956	0	35	-1.0	-46.69	309.15	3.49	-43.20
CCCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726957	0	32	-1.0	-46.16	301.89	3.39	-42.77
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726958	0	29	-1.0	-48.73	284.94	2.21	-46.52
COCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726959	0	33	-1.0	-45.49	309.16	0.78	-44.71
COC1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)C1	REAL250004726960	0	33	-1.0	-45.02	305.82	1.50	-43.52
CC(CF)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726961	0	28	-1.0	-39.97	272.05	2.02	-37.95
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2COC(=O)N2)C=C1	REAL250004726962	0	28	-1.0	-44.17	278.15	-2.18	-46.35
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3COC[C@@H]32)C=C1	REAL250004726963	0	31	-1.0	-45.57	291.89	1.41	-44.16
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)C=C1	REAL250004726964	0	33	-1.0	-45.56	300.14	3.86	-41.70
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)C=C1	REAL250004726965	0	33	-1.0	-45.39	304.80	3.91	-41.48
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726966	0	28	-1.0	-42.82	279.84	1.59	-41.23
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)O2)C=C1	REAL250004726967	0	29	-1.0	-49.48	284.21	2.60	-46.88
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726968	0	35	-1.0	-48.62	314.01	2.71	-45.91
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=N2)C=C1	REAL250004726969	0	27	-1.0	-49.88	274.23	0.64	-49.24
COCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726970	0	30	-1.0	-47.31	292.64	0.89	-46.42
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726971	0	28	-1.0	-50.51	279.08	1.43	-49.08
CN1N=NC(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)=N1	REAL250004726972	0	27	-1.0	-48.64	277.02	-0.79	-49.43
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)=C1	REAL250004726973	0	29	-1.0	-48.62	287.67	2.22	-46.40
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)NC=N1	REAL250004726974	0	29	-1.0	-46.33	282.47	1.59	-44.74
CCCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726975	0	37	-1.0	-44.31	322.01	4.54	-39.77
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726976	0	35	-1.0	-42.23	307.56	3.52	-38.71
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)COC2CC2)C=C1	REAL250004726977	0	30	-1.0	-47.66	290.65	2.37	-45.29
CC1COC(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)C1	REAL250004726978	0	33	-1.0	-48.69	302.52	2.44	-46.25
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)C=C1	REAL250004726979	0	33	-1.0	-46.32	300.40	4.25	-42.07
C#CCSCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726980	0	28	-1.0	-46.49	296.02	3.09	-43.40
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NC=CC=N2)C=C1	REAL250004726981	0	27	-1.0	-54.82	274.81	0.93	-53.89
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CON=C2)C=C1	REAL250004726982	0	28	-1.0	-44.07	280.70	1.63	-42.44
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)C=C1	REAL250004726983	0	33	-1.0	-48.16	301.67	3.82	-44.34
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)C=CCC1	REAL250004726984	0	33	-1.0	-46.25	301.11	3.55	-42.70
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726985	0	35	-1.0	-43.53	317.89	3.84	-39.69
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(F)O2)C=C1	REAL250004726986	0	26	-1.0	-42.69	272.20	1.65	-41.04
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)CC=CC1	REAL250004726987	0	33	-1.0	-45.55	300.88	3.54	-42.01
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726988	0	32	-1.0	-45.64	305.32	-0.45	-46.09
CC1(CCC(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)CC1	REAL250004726989	0	35	-1.0	-44.41	315.17	3.93	-40.48
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC2F)C=C1	REAL250004726990	0	29	-1.0	-49.46	276.47	2.62	-46.84
COC1(CC(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)CC1	REAL250004726991	0	33	-1.0	-48.55	306.36	2.89	-45.66
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)C=C1	REAL250004726992	0	29	-1.0	-48.20	284.25	2.83	-45.37
CC(C)(CF)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726993	0	31	-1.0	-40.43	291.14	2.52	-37.91
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC=CCO2)C=C1	REAL250004726994	0	31	-1.0	-47.93	291.79	2.50	-45.43
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC(F)C2)C=C1	REAL250004726995	0	32	-1.0	-43.33	300.17	3.40	-39.93
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726996	0	35	-1.0	-44.29	323.13	4.01	-40.28
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)C=C1	REAL250004726997	0	27	-1.0	-40.93	277.17	2.46	-38.47
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-])C=C1	REAL250004726998	0	30	-1.0	-46.39	296.31	2.41	-43.98
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)C=C1	REAL250004726999	0	27	-1.0	-52.95	273.21	2.32	-50.63
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004727000	0	32	-1.0	-43.91	301.66	3.24	-40.67
CCC(C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1)C(C)C	REAL250004727001	0	37	-1.0	-43.82	314.53	3.66	-40.16
CC(=CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1)C(C)C	REAL250004727002	0	35	-1.0	-45.99	313.71	3.80	-42.19
CC(C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1)=C1CC1	REAL250004727003	0	30	-1.0	-47.97	290.61	3.56	-44.41
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(F)C2)C=C1	REAL250004727004	0	29	-1.0	-41.96	278.65	2.61	-39.35
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004727005	0	28	-1.0	-43.29	273.68	2.05	-41.24
CC1CC(C)(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)C1	REAL250004727006	0	35	-1.0	-46.82	306.45	3.50	-43.32
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)CCO1	REAL250004727007	0	31	-1.0	-46.22	290.38	1.91	-44.31
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(N)=O)C=C1	REAL250004727008	0	29	-1.0	-45.22	283.39	-1.93	-47.15
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2F)C=C1	REAL250004727009	0	26	-1.0	-49.49	262.43	2.08	-47.41
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CN2N=CN=N2)C=C1	REAL250004727010	0	27	-1.0	-45.91	276.04	0.40	-45.51
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004727011	0	35	-1.0	-44.31	318.66	3.97	-40.34
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2CC2)C=C1	REAL250004727012	0	30	-1.0	-46.59	291.28	3.43	-43.16
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)CC2CC2)C=C1	REAL250004727013	0	32	-1.0	-43.45	305.58	3.60	-39.85
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COC(=O)N2)C=C1	REAL250004727014	0	28	-1.0	-44.11	278.11	-2.16	-46.27
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2COC(=O)N2)C=C1	REAL250004727015	0	28	-1.0	-44.14	278.14	-2.18	-46.32
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004727016	0	33	-1.0	-47.57	307.06	4.15	-43.42
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CCOC2CC2)C=C1	REAL250004727017	0	33	-1.0	-42.60	311.60	2.06	-40.54
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)CC(F)C1	REAL250004727018	0	32	-1.0	-43.14	295.54	3.09	-40.05
CCSC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004727019	0	32	-1.0	-46.62	308.78	3.13	-43.49
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004727020	0	29	-1.0	-46.20	277.61	2.70	-43.50
CC(C)CC(F)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004727021	0	34	-1.0	-43.48	312.38	3.32	-40.16
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004727022	0	29	-1.0	-42.44	297.04	3.10	-39.34
CCC(CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1)OC	REAL250004727023	0	35	-1.0	-45.46	314.30	2.52	-42.94
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004727024	0	35	-1.0	-46.52	318.09	4.01	-42.51
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C2)CO3)C=C1	REAL250004727025	0	31	-1.0	-48.59	289.87	1.18	-47.41
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)C=C1	REAL250004727026	0	33	-1.0	-45.02	299.72	3.67	-41.35
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC(=O)C2)C=C1	REAL250004727027	0	31	-1.0	-45.09	296.36	2.39	-42.70
CC(C)(CC#N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004727028	0	32	-1.0	-38.46	303.17	2.63	-35.83
CC1(F)CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)C1	REAL250004727029	0	32	-1.0	-42.61	299.88	3.21	-39.40
CCSCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004727030	0	29	-1.0	-45.40	290.24	2.56	-42.84
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)O1	REAL250004727031	0	33	-1.0	-49.06	303.10	2.63	-46.43
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CC23CC(C2)C3)C=C1	REAL250004727032	0	33	-1.0	-45.76	299.49	3.94	-41.82
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004727033	0	33	-1.0	-46.62	315.57	4.05	-42.57
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC=CC2)C=C1	REAL250004727034	0	33	-1.0	-44.98	301.75	3.76	-41.22
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCCCF)C=C1	REAL250004727035	0	34	-1.0	-45.30	316.80	3.71	-41.59
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(=O)CO2)C=C1	REAL250004727036	0	29	-1.0	-45.85	284.60	0.88	-44.97
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](F)C3)C=C1	REAL250004727037	0	30	-1.0	-49.01	291.29	3.31	-45.70
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCCOC2)C=C1	REAL250004727038	0	31	-1.0	-46.48	290.40	1.44	-45.04
C=CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)CCC1	REAL250004727039	0	33	-1.0	-47.12	300.76	3.82	-43.30
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=CC=C(C#N)C=C3)C[C@H]12	REAL250004727040	0	33	-1.0	-47.62	304.33	3.82	-43.80
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COC(=O)O2)C=C1	REAL250004727041	0	27	-1.0	-45.57	274.32	1.68	-43.89
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004727042	0	29	-1.0	-47.01	278.65	1.32	-45.69
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)C=C1	REAL250004727043	0	33	-1.0	-46.14	298.73	3.76	-42.38
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)C=C1	REAL250004727044	0	26	-1.0	-44.50	267.72	2.22	-42.28
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)C=C1	REAL250004727045	0	26	-1.0	-44.51	267.72	2.22	-42.29
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CC=C(C#N)C=C3)C[C@@H]12	REAL250004727046	0	33	-1.0	-48.18	305.64	3.86	-44.32
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)O2)C=C1	REAL250004727047	0	29	-1.0	-49.48	284.22	2.60	-46.88
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)C2CCC2)C=C1	REAL250004727048	0	32	-1.0	-44.00	298.73	3.30	-40.70
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C2)OC3)C=C1	REAL250004727049	0	31	-1.0	-44.35	290.08	1.03	-43.32
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)[C@H]1C	REAL250004727050	0	32	-1.0	-45.28	288.95	3.34	-41.94
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004727051	0	33	-1.0	-45.19	296.29	1.22	-43.97
CC(C)(F)CCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004727052	0	34	-1.0	-44.17	311.21	3.33	-40.84
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CN2C=NC=N2)C=C1	REAL250004727053	0	28	-1.0	-49.74	280.68	3.10	-46.64
C#CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004727054	0	28	-1.0	-48.66	286.07	2.13	-46.53
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004727055	0	28	-1.0	-47.46	279.10	3.19	-44.27
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)C=C1	REAL250004727056	0	27	-1.0	-44.30	270.17	-2.40	-46.70
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2CCC2)C=C1	REAL250004727057	0	33	-1.0	-46.52	307.72	3.96	-42.56
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)O1	REAL250004727058	0	28	-1.0	-46.15	282.47	-1.02	-47.17
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC2)=CC([N+](=O)[O-])=C1C	REAL250004727059	0	33	-1.0	-49.86	296.50	3.35	-46.51
CC(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)C([N+](=O)[O-])=C1	REAL250004727060	0	29	-1.0	-47.55	268.22	1.85	-45.70
CCC(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)C([N+](=O)[O-])=C1	REAL250004727061	0	32	-1.0	-47.55	288.51	2.66	-44.89
NC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CO2)C=C1	REAL250004727062	0	29	-1.0	-54.59	279.46	-2.08	-56.67
NC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2)C=C1	REAL250004727063	0	29	-1.0	-51.65	269.93	-1.59	-53.24
CC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)C=C1	REAL250004727064	0	34	-1.0	-49.96	297.62	-1.00	-50.96
CCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)C=C1	REAL250004727065	0	37	-1.0	-50.16	323.91	-0.04	-50.20
NC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC=C2)C=C1	REAL250004727066	0	29	-1.0	-54.77	279.77	-2.09	-56.86
NC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC2)C=C1	REAL250004727067	0	32	-1.0	-51.61	286.13	-1.08	-52.69
NC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC2)C=C1	REAL250004727068	0	35	-1.0	-51.48	303.18	-0.49	-51.97
CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)C=C1	REAL250004727069	0	37	-1.0	-48.85	312.60	-0.48	-49.33
CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)C=C1	REAL250004727070	0	32	-1.0	-52.65	293.98	-2.01	-54.66
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)C=C1	REAL250004727071	0	32	-1.0	-52.40	288.57	-1.07	-53.47
CC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)C=C1	REAL250004727072	0	37	-1.0	-50.22	319.97	-0.31	-50.53
CC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)C=C1	REAL250004727073	0	32	-1.0	-52.22	291.29	-0.92	-53.14
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)C=C1	REAL250004727074	0	37	-1.0	-49.96	313.94	0.20	-49.76
CSCC(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)C=C1	REAL250004727075	0	29	-1.0	-51.17	282.46	-1.94	-53.11
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)C=C1	REAL250004727076	0	34	-1.0	-50.85	298.08	-1.07	-51.92
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)C=C1	REAL250004727077	0	34	-1.0	-51.17	299.83	-1.18	-52.35
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)C=C1	REAL250004727078	0	31	-1.0	-50.36	279.95	-1.71	-52.07
CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)C=C1	REAL250004727079	0	34	-1.0	-50.15	302.41	-0.82	-50.97
CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)C=C1	REAL250004727080	0	31	-1.0	-50.06	280.91	-1.61	-51.67
NC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC2)C=C1	REAL250004727081	0	32	-1.0	-50.61	290.35	-0.83	-51.44
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)C=C1	REAL250004727082	0	32	-1.0	-52.93	292.35	-2.29	-55.22
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)C=C1	REAL250004727083	0	32	-1.0	-52.93	292.35	-2.29	-55.22
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)C=C1	REAL250004727084	0	37	-1.0	-51.92	314.06	-0.69	-52.61
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)C=C1	REAL250004727085	0	35	-1.0	-53.34	309.81	-0.25	-53.59
NC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC=N2)C=C1	REAL250004727086	0	28	-1.0	-55.69	274.29	-5.57	-61.26
C=CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)C=C1	REAL250004727087	0	33	-1.0	-52.82	306.88	-1.44	-54.26
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)C=C1	REAL250004727088	0	32	-1.0	-49.77	293.72	-1.04	-50.81
NC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CC2)C=C1	REAL250004727089	0	35	-1.0	-50.19	312.51	-0.04	-50.23
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)C=C1	REAL250004727090	0	37	-1.0	-50.31	313.98	-0.51	-50.82
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)C=C1	REAL250004727091	0	37	-1.0	-50.99	319.58	-0.32	-51.31
NC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)C2CC=CC2)C=C1	REAL250004727092	0	33	-1.0	-50.97	294.94	-0.59	-51.56
NC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC2)C=C1	REAL250004727093	0	35	-1.0	-50.97	307.30	-0.30	-51.27
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)C=C1	REAL250004727094	0	32	-1.0	-52.35	294.09	-1.00	-53.35
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C(N)=O)C=C2)CC1	REAL250004727095	0	35	-1.0	-53.38	312.36	-0.40	-53.78
NC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)C2=COCC2)C=C1	REAL250004727096	0	31	-1.0	-52.71	287.17	-2.50	-55.21
CC(C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)C=C1)C1CC1	REAL250004727097	0	35	-1.0	-50.61	309.90	-0.25	-50.86
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C(N)=O)C=C2)CCC1	REAL250004727098	0	35	-1.0	-52.60	304.78	-0.57	-53.17
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)C=C1	REAL250004727099	0	35	-1.0	-50.13	315.22	-0.26	-50.39
NC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCCC2)C=C1	REAL250004727100	0	33	-1.0	-54.13	297.45	-0.49	-54.62
NC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)C=C2CCC2)C=C1	REAL250004727101	0	33	-1.0	-53.91	298.58	-0.37	-54.28
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)C=C1	REAL250004727102	0	32	-1.0	-53.52	289.84	-1.00	-54.52
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C(N)=O)C=C2)C1	REAL250004727103	0	35	-1.0	-52.48	306.55	-0.45	-52.93
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C(N)=O)C=C2)CC1	REAL250004727104	0	32	-1.0	-52.34	289.63	-0.92	-53.26
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)C=C1	REAL250004727105	0	35	-1.0	-51.70	306.53	-0.38	-52.08
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)C=C1	REAL250004727106	0	35	-1.0	-51.67	306.52	-0.38	-52.05
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C(N)=O)C=C2)COC1	REAL250004727107	0	33	-1.0	-48.17	296.58	-3.25	-51.42
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)C=C1	REAL250004727108	0	32	-1.0	-48.53	298.06	-4.68	-53.21
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)C=C1	REAL250004727109	0	33	-1.0	-51.65	308.19	-0.31	-51.96
CC1(CC(=O)[N-]S(=O)(=O)C2=CC=C(C(N)=O)C=C2)CC1	REAL250004727110	0	35	-1.0	-50.50	310.33	-0.33	-50.83
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)C=C1	REAL250004727111	0	37	-1.0	-49.96	315.86	-0.34	-50.30
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)C=C1	REAL250004727112	0	32	-1.0	-52.24	291.30	-0.91	-53.15
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)C=C1	REAL250004727113	0	32	-1.0	-52.25	291.29	-0.92	-53.17
CCC(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)C=C1	REAL250004727114	0	28	-1.0	-49.75	259.41	-2.37	-52.12
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)C=C1	REAL250004727115	0	35	-1.0	-51.75	309.45	-0.16	-51.91
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)C=C1	REAL250004727116	0	35	-1.0	-52.27	312.70	-0.15	-52.42
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)C=C1	REAL250004727117	0	35	-1.0	-52.00	310.58	-0.30	-52.30
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)C=C1	REAL250004727118	0	35	-1.0	-50.84	308.60	-0.78	-51.62
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)C=C1	REAL250004727119	0	35	-1.0	-52.27	312.70	-0.15	-52.42
N#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)C=C1	REAL250004727120	0	32	-1.0	-53.88	301.76	-1.09	-54.97
CC1CC1CC(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)C=C1	REAL250004727121	0	35	-1.0	-50.79	311.72	-0.16	-50.95
NC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CC3)C=C1	REAL250004727122	0	33	-1.0	-52.77	302.37	-0.12	-52.89
NC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CC2)C=C1	REAL250004727123	0	29	-1.0	-49.83	276.58	-1.54	-51.37
COC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C(N)=O)C=C2)CC1	REAL250004727124	0	33	-1.0	-51.63	302.10	-2.68	-54.31
CCCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)C=C1	REAL250004727125	0	35	-1.0	-52.18	315.58	-0.22	-52.40
CC(CF)C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)C=C1	REAL250004727126	0	31	-1.0	-45.85	285.75	-1.59	-47.44
COCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)C=C1	REAL250004727127	0	33	-1.0	-53.22	306.35	-2.72	-55.94
NC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)COC2CC2)C=C1	REAL250004727128	0	33	-1.0	-53.49	304.34	-1.24	-54.73
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)C=C1	REAL250004727129	0	30	-1.0	-46.59	290.91	-1.16	-47.75
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)C=C1	REAL250004727130	0	30	-1.0	-58.99	286.89	-1.29	-60.28
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)C=C1	REAL250004727131	0	35	-1.0	-49.82	315.37	-0.37	-50.19
CC(C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)C=C1)=C1CC1	REAL250004727132	0	33	-1.0	-53.98	304.30	-0.05	-54.03
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)C=C1	REAL250004727133	0	31	-1.0	-49.36	287.38	-1.56	-50.92
NC(=O)CCC(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)C=C1	REAL250004727134	0	32	-1.0	-51.26	297.09	-5.54	-56.80
NC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2F)C=C1	REAL250004727135	0	29	-1.0	-55.87	276.12	-1.53	-57.40
NC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2CC2)C=C1	REAL250004727136	0	33	-1.0	-52.62	304.97	-0.18	-52.80
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)C=C1	REAL250004727137	0	32	-1.0	-52.24	291.30	-0.91	-53.15
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)C=C1	REAL250004727138	0	32	-1.0	-52.92	292.35	-2.29	-55.21
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2=CC=C(C(N)=O)C=C2)[C@H]1C	REAL250004727139	0	35	-1.0	-51.50	302.64	-0.27	-51.77
C#CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)C=C1	REAL250004727140	0	31	-1.0	-54.62	299.76	-1.48	-56.10
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)C=C1	REAL250004727141	0	31	-1.0	-53.52	292.79	-0.42	-53.94
NC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)C=C1	REAL250004727142	0	30	-1.0	-50.00	283.86	-6.01	-56.01
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC=C(Cl)O2)=C1	REAL250004727143	0	28	-1.0	-50.37	283.42	2.42	-47.95
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCOCC2)=C1	REAL250004727144	0	35	-1.0	-52.04	299.54	1.64	-50.40
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CCCCC2)=C1	REAL250004727145	0	40	-1.0	-51.96	326.15	4.78	-47.18
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC3CCC2C3)=C1	REAL250004727146	0	38	-1.0	-54.08	312.20	4.35	-49.73
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C=C2)=C1	REAL250004727147	0	31	-1.0	-50.03	290.36	3.98	-46.05
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2)=C1	REAL250004727148	0	30	-1.0	-52.81	278.91	2.13	-50.68
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2=CC=CS2)=C1	REAL250004727149	0	31	-1.0	-50.94	296.55	3.61	-47.33
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC=CO2)=C1	REAL250004727150	0	28	-1.0	-55.72	266.37	1.80	-53.92
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2)SC=C1	REAL250004727151	0	31	-1.0	-54.04	292.03	3.52	-50.52
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2)S1	REAL250004727152	0	31	-1.0	-55.12	296.93	3.63	-51.49
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C=CC2=CC=CO2)=C1	REAL250004727153	0	32	-1.0	-55.42	298.89	3.19	-52.23
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2F)=C1	REAL250004727154	0	31	-1.0	-60.19	288.50	3.99	-56.20
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2)=C1	REAL250004727155	0	31	-1.0	-56.25	283.95	3.91	-52.34
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC(C)C)=C1	REAL250004727156	0	33	-1.0	-50.55	284.53	2.89	-47.66
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCCCC2)=C1	REAL250004727157	0	37	-1.0	-52.60	308.49	4.06	-48.54
CCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727158	0	36	-1.0	-50.86	310.80	3.84	-47.02
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CSC=C2)=C1	REAL250004727159	0	28	-1.0	-55.15	275.11	2.76	-52.39
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2)C=CO1	REAL250004727160	0	31	-1.0	-54.71	284.69	2.60	-52.11
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2C=CCC2)=C1	REAL250004727161	0	35	-1.0	-53.10	301.67	4.05	-49.05
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=COC=C2)=C1	REAL250004727162	0	28	-1.0	-55.64	266.68	1.80	-53.84
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC2)=C1	REAL250004727163	0	31	-1.0	-52.47	273.04	2.80	-49.67
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCCC2)=C1	REAL250004727164	0	34	-1.0	-52.49	289.38	3.39	-49.10
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2C)=C1	REAL250004727165	0	34	-1.0	-55.24	300.00	4.58	-50.66
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC2CCCC2)=C1	REAL250004727166	0	40	-1.0	-51.39	332.03	4.89	-46.50
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC=CC(F)=C2)=C1	REAL250004727167	0	31	-1.0	-53.71	290.36	3.98	-49.73
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC=CS2)=C1	REAL250004727168	0	28	-1.0	-54.27	275.14	2.83	-51.44
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC(C)(C)C)=C1	REAL250004727169	0	36	-1.0	-49.53	299.52	3.40	-46.13
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2)C=NN1C	REAL250004727170	0	34	-1.0	-55.18	303.88	2.07	-53.11
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC=CC(C)=N2)=C1	REAL250004727171	0	33	-1.0	-60.14	301.39	2.62	-57.52
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)=C1	REAL250004727172	0	34	-1.0	-56.93	305.35	4.58	-52.35
CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727173	0	31	-1.0	-53.30	280.88	1.86	-51.44
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727174	0	31	-1.0	-53.26	275.80	2.82	-50.44
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC(C)C)=C1	REAL250004727175	0	36	-1.0	-51.09	306.87	3.58	-47.51
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2)=C1	REAL250004727176	0	31	-1.0	-54.61	288.36	1.58	-53.03
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC=CCC2)=C1	REAL250004727177	0	35	-1.0	-51.92	300.30	3.95	-47.97
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2)=C(C)O1	REAL250004727178	0	34	-1.0	-55.23	306.59	3.43	-51.80
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CSCC#N)=C1	REAL250004727179	0	29	-1.0	-53.37	290.18	2.58	-50.79
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC=CN2C)=C1	REAL250004727180	0	32	-1.0	-56.05	288.01	3.75	-52.30
COC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727181	0	32	-1.0	-47.05	295.81	-1.39	-48.44
CSC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727182	0	31	-1.0	-53.04	287.92	2.53	-50.51
CCSCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727183	0	34	-1.0	-48.92	312.51	3.64	-45.28
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)O1	REAL250004727184	0	34	-1.0	-56.28	309.76	3.41	-52.87
CCC1=NNC(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)=C1	REAL250004727185	0	34	-1.0	-49.27	308.45	1.51	-47.76
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC2CCCO2)=C1	REAL250004727186	0	38	-1.0	-53.15	324.22	2.61	-50.54
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2COCCO2)=C1	REAL250004727187	0	33	-1.0	-52.32	291.45	0.91	-51.41
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC(C)(F)F)=C1	REAL250004727188	0	33	-1.0	-49.20	300.42	3.20	-46.00
COCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727189	0	34	-1.0	-52.41	301.48	1.35	-51.06
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727190	0	34	-1.0	-53.94	301.10	2.56	-51.38
CCOCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727191	0	37	-1.0	-52.39	323.33	2.32	-50.07
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCOC(C)C)=C1	REAL250004727192	0	37	-1.0	-49.26	322.11	2.30	-46.96
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1	REAL250004727193	0	32	-1.0	-60.63	289.30	2.37	-58.26
CC1=CC=CC(S(=O)(=O)[N-]C(=O)COCC2CC2)=C1	REAL250004727194	0	35	-1.0	-53.78	312.56	3.44	-50.34
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)C=C1	REAL250004727195	0	34	-1.0	-56.29	305.34	4.59	-51.70
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CCCC2)=C1	REAL250004727196	0	37	-1.0	-51.97	309.53	4.15	-47.82
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2=CSC=C2)=C1	REAL250004727197	0	31	-1.0	-50.55	296.30	3.44	-47.11
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC2C)=C1	REAL250004727198	0	31	-1.0	-53.09	278.20	2.97	-50.12
CCCCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727199	0	42	-1.0	-51.05	344.13	5.60	-45.45
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727200	0	36	-1.0	-50.61	300.81	4.08	-46.53
CCCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727201	0	39	-1.0	-50.73	332.30	4.62	-46.11
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727202	0	34	-1.0	-57.88	306.81	-0.16	-58.04
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CCCO2)=C1	REAL250004727203	0	35	-1.0	-57.12	302.40	2.58	-54.54
CCOC1CC1C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727204	0	35	-1.0	-50.99	312.41	2.20	-48.79
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2C)=C1	REAL250004727205	0	32	-1.0	-46.73	290.32	2.56	-44.17
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727206	0	34	-1.0	-49.37	305.23	0.03	-49.34
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2)O1	REAL250004727207	0	31	-1.0	-56.42	288.29	2.63	-53.79
C=CCSCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727208	0	32	-1.0	-51.92	303.64	3.40	-48.52
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2)OC=C1	REAL250004727209	0	31	-1.0	-56.05	284.25	2.49	-53.56
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2)N1C	REAL250004727210	0	35	-1.0	-56.68	307.32	4.23	-52.45
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC2=CC=CO2)=C1	REAL250004727211	0	34	-1.0	-51.04	308.49	3.42	-47.62
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1	REAL250004727212	0	33	-1.0	-50.20	305.04	2.65	-47.55
CC1=CC=CC(S(=O)(=O)[N-]C(=O)COC2CCCC2)=C1	REAL250004727213	0	38	-1.0	-54.03	325.83	3.91	-50.12
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727214	0	37	-1.0	-49.10	325.82	0.84	-48.26
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCN2C=CC=N2)=C1	REAL250004727215	0	34	-1.0	-50.67	308.73	2.48	-48.19
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727216	0	34	-1.0	-59.86	303.89	1.58	-58.28
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CSC(C)C)=C1	REAL250004727217	0	34	-1.0	-52.39	309.10	3.47	-48.92
CSCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727218	0	28	-1.0	-51.83	269.37	1.94	-49.89
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727219	0	33	-1.0	-51.57	284.99	2.81	-48.76
CSCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727220	0	31	-1.0	-48.77	291.04	2.75	-46.02
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)(C)C)=C1	REAL250004727221	0	33	-1.0	-51.95	286.74	2.71	-49.24
CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727222	0	33	-1.0	-50.98	289.30	3.06	-47.92
CCCCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727223	0	42	-1.0	-50.56	353.80	5.40	-45.16
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CC2)=C1	REAL250004727224	0	31	-1.0	-51.32	277.24	3.05	-48.27
CCCSCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727225	0	34	-1.0	-51.72	312.33	3.64	-48.08
CC(=CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1)C1CC1	REAL250004727226	0	35	-1.0	-53.39	303.92	4.26	-49.13
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C=C2CCCC2)=C1	REAL250004727227	0	35	-1.0	-55.06	301.76	4.13	-50.93
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727228	0	31	-1.0	-53.50	279.25	1.60	-51.90
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2)=C1	REAL250004727229	0	34	-1.0	-50.62	304.82	2.63	-47.99
CCOC(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727230	0	37	-1.0	-54.13	322.17	3.40	-50.73
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)OCC(C)C)=C1	REAL250004727231	0	40	-1.0	-54.30	342.70	4.04	-50.26
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727232	0	37	-1.0	-52.87	318.97	4.37	-48.50
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CS(C)(=O)=O)=C1	REAL250004727233	0	30	-1.0	-65.86	287.84	-1.44	-67.30
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)OCC2CC2)=C1	REAL250004727234	0	38	-1.0	-54.40	332.56	4.16	-50.24
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727235	0	31	-1.0	-53.50	279.25	1.60	-51.90
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC(C)C2CC2)=C1	REAL250004727236	0	37	-1.0	-50.75	314.22	4.34	-46.41
CC1=CC=CC(S(=O)(=O)[N-]C(=O)COC(C)C)=C1	REAL250004727237	0	34	-1.0	-53.61	301.15	2.60	-51.01
C=CCCOCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727238	0	35	-1.0	-52.89	315.19	3.23	-49.66
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CNC(=O)C2)=C1	REAL250004727239	0	32	-1.0	-48.31	286.85	-0.90	-49.21
CCCOCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727240	0	34	-1.0	-53.18	302.38	2.66	-50.52
CCCCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727241	0	40	-1.0	-53.82	344.09	4.14	-49.68
CC1=CC=CC(S(=O)(=O)[N-]C(=O)COCCC(C)C)=C1	REAL250004727242	0	40	-1.0	-53.02	341.45	3.95	-49.07
COCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727243	0	37	-1.0	-50.42	322.98	2.13	-48.29
C=CCCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727244	0	38	-1.0	-53.81	335.41	3.92	-49.89
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2)S1	REAL250004727245	0	30	-1.0	-53.27	292.04	1.68	-51.59
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727246	0	34	-1.0	-53.83	295.90	2.28	-51.55
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC=NN2C)=C1	REAL250004727247	0	31	-1.0	-49.72	282.88	2.06	-47.66
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2=CN(C)N=C2)=C1	REAL250004727248	0	34	-1.0	-54.27	309.13	2.29	-51.98
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727249	0	36	-1.0	-52.78	300.96	3.20	-49.58
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCCCCC2)=C1	REAL250004727250	0	40	-1.0	-52.52	319.63	4.54	-47.98
COC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727251	0	34	-1.0	-52.93	299.12	2.15	-50.78
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)CCOCC2)=C1	REAL250004727252	0	38	-1.0	-51.23	313.35	2.05	-49.18
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727253	0	39	-1.0	-50.68	324.26	4.31	-46.37
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC(C)CC(C)C)=C1	REAL250004727254	0	42	-1.0	-51.01	341.55	4.81	-46.20
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCCOC2)=C1	REAL250004727255	0	35	-1.0	-50.03	299.50	1.66	-48.37
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CSC=N2)=C1	REAL250004727256	0	27	-1.0	-58.40	269.65	0.71	-57.69
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727257	0	34	-1.0	-54.30	297.32	3.70	-50.60
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2)N=CO1	REAL250004727258	0	30	-1.0	-56.83	279.19	-0.86	-57.69
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)CCCC2)=C1	REAL250004727259	0	37	-1.0	-53.63	308.69	3.91	-49.72
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=COC=N2)=C1	REAL250004727260	0	27	-1.0	-56.87	261.19	-1.68	-58.55
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2=CCCCC2)=C1	REAL250004727261	0	38	-1.0	-52.32	322.22	4.72	-47.60
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCCC(C)(C)C)=C1	REAL250004727262	0	42	-1.0	-51.21	344.54	4.75	-46.46
CCC(CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1)C(C)C	REAL250004727263	0	42	-1.0	-51.51	329.75	4.43	-47.08
COCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727264	0	34	-1.0	-49.05	299.70	1.27	-47.78
C=CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727265	0	32	-1.0	-53.50	293.79	2.44	-51.06
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1	REAL250004727266	0	34	-1.0	-55.39	306.49	2.19	-53.20
CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)C=N1	REAL250004727267	0	34	-1.0	-54.60	309.88	2.46	-52.14
CCCCOCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727268	0	37	-1.0	-53.06	323.88	3.44	-49.62
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CCOCC2)=C1	REAL250004727269	0	38	-1.0	-50.56	317.24	2.39	-48.17
CSCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727270	0	34	-1.0	-49.09	309.46	3.31	-45.78
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727271	0	31	-1.0	-50.52	280.62	2.84	-47.68
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCCC(C)C2)=C1	REAL250004727272	0	40	-1.0	-52.81	329.30	4.67	-48.14
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC2CC2)=C1	REAL250004727273	0	34	-1.0	-50.96	299.44	3.85	-47.11
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)C(C)C)=C1	REAL250004727274	0	36	-1.0	-51.02	300.86	3.37	-47.65
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCSCC2)=C1	REAL250004727275	0	35	-1.0	-49.36	307.88	3.80	-45.56
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)C(C)(C)C)=C1	REAL250004727276	0	39	-1.0	-50.29	312.79	3.74	-46.55
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727277	0	34	-1.0	-54.76	292.75	2.04	-52.72
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC3CCC2O3)=C1	REAL250004727278	0	36	-1.0	-56.92	304.48	1.96	-54.96
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727279	0	36	-1.0	-51.80	306.46	3.57	-48.23
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2)N=NN1C	REAL250004727280	0	33	-1.0	-57.80	298.98	0.58	-57.22
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC(C)(C)C)=C1	REAL250004727281	0	39	-1.0	-51.34	323.04	3.97	-47.37
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC=CC2)=C1	REAL250004727282	0	32	-1.0	-51.40	281.80	3.30	-48.10
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)N=CO1	REAL250004727283	0	33	-1.0	-57.42	300.67	-0.08	-57.50
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CCOC2)=C1	REAL250004727284	0	35	-1.0	-51.10	300.52	1.56	-49.54
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC(C)CC2)=C1	REAL250004727285	0	40	-1.0	-53.20	322.79	4.51	-48.69
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)C2=CC=CO2)=C1	REAL250004727286	0	34	-1.0	-54.37	307.16	3.69	-50.68
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CCC2)=C1	REAL250004727287	0	34	-1.0	-51.77	294.22	3.58	-48.19
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727288	0	39	-1.0	-49.70	313.72	3.89	-45.81
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727289	0	31	-1.0	-53.34	280.98	2.88	-50.46
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CN=CC=C2C)=C1	REAL250004727290	0	33	-1.0	-52.36	295.15	2.81	-49.55
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)C2CCCC2)=C1	REAL250004727291	0	40	-1.0	-52.87	328.20	4.69	-48.18
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)CC1	REAL250004727292	0	34	-1.0	-54.40	299.37	3.49	-50.91
CC1=CSC=C1C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1	REAL250004727293	0	31	-1.0	-54.22	292.01	3.45	-50.77
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2)O1	REAL250004727294	0	34	-1.0	-57.11	306.18	3.31	-53.80
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC2CCC2)=C1	REAL250004727295	0	37	-1.0	-51.23	316.06	4.36	-46.87
C=CCOCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727296	0	38	-1.0	-52.42	336.23	2.89	-49.53
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=COCC2)=C1	REAL250004727297	0	30	-1.0	-53.46	274.08	1.38	-52.08
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC(F)(F)F)=C1	REAL250004727298	0	30	-1.0	-45.58	285.94	2.67	-42.91
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)C2CC2)=C1	REAL250004727299	0	34	-1.0	-52.13	296.17	3.61	-48.52
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC2=COC=C2)=C1	REAL250004727300	0	34	-1.0	-52.00	308.45	3.26	-48.74
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)(C)CC(C)C)=C1	REAL250004727301	0	42	-1.0	-51.81	334.82	4.53	-47.28
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2C)=C1	REAL250004727302	0	33	-1.0	-58.81	295.82	2.69	-56.12
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)CCC1	REAL250004727303	0	37	-1.0	-54.59	310.06	3.81	-50.78
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2C(C)(C)C2(C)C)=C1	REAL250004727304	0	40	-1.0	-53.66	328.87	4.63	-49.03
CCOCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727305	0	34	-1.0	-48.86	301.83	1.55	-47.31
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC2CCOC2)=C1	REAL250004727306	0	38	-1.0	-52.24	321.78	2.30	-49.94
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)CCC2)=C1	REAL250004727307	0	34	-1.0	-53.64	292.21	3.36	-50.28
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727308	0	34	-1.0	-50.86	302.11	3.62	-47.24
CC1=CC=CC(S(=O)(=O)[N-]C(=O)COC2CCOC2)=C1	REAL250004727309	0	36	-1.0	-56.50	316.34	1.31	-55.19
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC23CCCC3)=C1	REAL250004727310	0	38	-1.0	-54.13	319.33	4.82	-49.31
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC(F)(F)C2)=C1	REAL250004727311	0	31	-1.0	-46.54	286.30	2.97	-43.57
CCCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)CC1	REAL250004727312	0	37	-1.0	-54.85	320.71	4.25	-50.60
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727313	0	42	-1.0	-54.56	332.83	4.15	-50.41
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CCCC2)=C1	REAL250004727314	0	32	-1.0	-55.19	284.36	3.40	-51.79
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CN(C)C=C2)=C1	REAL250004727315	0	32	-1.0	-61.20	293.12	3.42	-57.78
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C=C2CCC2)=C1	REAL250004727316	0	32	-1.0	-55.02	285.48	3.52	-51.50
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CCCCO2)=C1	REAL250004727317	0	38	-1.0	-55.28	320.44	3.45	-51.83
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)CCCO2)=C1	REAL250004727318	0	35	-1.0	-55.22	301.00	1.68	-53.54
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)COC1	REAL250004727319	0	35	-1.0	-53.71	301.53	1.43	-52.28
COCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727320	0	37	-1.0	-51.75	317.47	2.00	-49.75
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2=CC=CN=C2)=C1	REAL250004727321	0	33	-1.0	-51.97	301.15	2.71	-49.26
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCNC(=O)C2)=C1	REAL250004727322	0	35	-1.0	-51.53	305.32	0.07	-51.46
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2C)=C1	REAL250004727323	0	33	-1.0	-52.19	295.20	2.77	-49.42
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727324	0	37	-1.0	-52.91	310.50	4.16	-48.75
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727325	0	31	-1.0	-54.43	276.74	2.89	-51.54
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC23CCC3)=C1	REAL250004727326	0	35	-1.0	-53.97	304.15	4.23	-49.74
CCC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727327	0	39	-1.0	-51.42	320.81	4.15	-47.27
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CN=CC(F)=C2)=C1	REAL250004727328	0	30	-1.0	-47.97	285.33	2.18	-45.79
CCCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)CCC1	REAL250004727329	0	40	-1.0	-55.26	331.76	4.56	-50.70
CCC(=CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1)CC	REAL250004727330	0	37	-1.0	-52.85	316.07	4.31	-48.54
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CC(C)=CN=C2)=CC=C1	REAL250004727331	0	33	-1.0	-53.22	300.37	2.77	-50.45
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CCC(C)C2)=C1	REAL250004727332	0	40	-1.0	-51.74	330.05	4.78	-46.96
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C=C2CCC(C)C2)=C1	REAL250004727333	0	38	-1.0	-54.39	321.62	4.76	-49.63
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C(C)C)CC2)=C1	REAL250004727334	0	37	-1.0	-54.34	310.58	3.97	-50.37
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCSC2)=C1	REAL250004727335	0	32	-1.0	-47.24	289.16	3.12	-44.12
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC2=NN=CN2)=C1	REAL250004727336	0	33	-1.0	-54.73	301.71	2.71	-52.02
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC2=NNC=N2)=C1	REAL250004727336	1	33	-1.0	-56.62	302.33	2.32	-54.30
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC(C)C2)=C1	REAL250004727337	0	34	-1.0	-52.46	292.78	3.40	-49.06
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)CC2)=C1	REAL250004727338	0	31	-1.0	-53.14	276.52	2.97	-50.17
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2)=C1	REAL250004727339	0	34	-1.0	-57.39	307.90	3.24	-54.15
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727340	0	36	-1.0	-48.83	318.12	2.82	-46.01
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727341	0	38	-1.0	-50.76	327.32	5.16	-45.60
CSC=CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727342	0	29	-1.0	-52.22	281.96	2.43	-49.79
CCC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)O1	REAL250004727343	0	38	-1.0	-56.02	324.62	3.71	-52.31
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)CCCC1	REAL250004727344	0	40	-1.0	-52.47	323.06	5.18	-47.29
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C2CC2)C2CC2)=C1	REAL250004727345	0	38	-1.0	-51.12	324.47	5.54	-45.58
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)=C1	REAL250004727346	0	34	-1.0	-52.67	293.44	3.51	-49.16
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)N=C1	REAL250004727347	0	33	-1.0	-59.24	301.23	2.65	-56.59
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2)O1	REAL250004727348	0	34	-1.0	-54.20	308.99	3.45	-50.75
CCCC(C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1)C(C)C	REAL250004727349	0	42	-1.0	-51.03	338.89	5.43	-45.60
CCCC(CCC)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727350	0	42	-1.0	-51.31	344.07	5.59	-45.72
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727351	0	37	-1.0	-49.59	318.34	1.91	-47.68
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2=CC=CO2)=C1	REAL250004727352	0	31	-1.0	-53.02	287.07	2.63	-50.39
CSC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727353	0	34	-1.0	-53.33	306.86	3.32	-50.01
COCCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)CC1	REAL250004727354	0	38	-1.0	-53.63	332.88	2.54	-51.09
CCC(SC)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727355	0	34	-1.0	-54.17	307.64	3.18	-50.99
CC1=CC=CC(S(=O)(=O)[N-]C(=O)COC2(C)CCC2)=C1	REAL250004727356	0	38	-1.0	-54.88	323.49	3.67	-51.21
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCCCO2)=C1	REAL250004727357	0	35	-1.0	-55.16	300.57	2.90	-52.26
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)CCC1	REAL250004727358	0	35	-1.0	-54.79	300.61	4.07	-50.72
CCC(C)OCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727359	0	37	-1.0	-53.99	321.92	3.40	-50.59
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC2(C)C)=C1	REAL250004727360	0	34	-1.0	-52.65	293.43	3.51	-49.14
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C23CCC(CC2)C3)=C1	REAL250004727361	0	38	-1.0	-55.06	314.85	4.32	-50.74
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCCCS2)=C1	REAL250004727362	0	35	-1.0	-54.96	309.33	3.80	-51.16
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)COC2)=C1	REAL250004727363	0	32	-1.0	-48.49	283.46	0.63	-47.86
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCCC2C)=C1	REAL250004727364	0	37	-1.0	-53.15	305.41	3.90	-49.25
CC1=CC=CC(S(=O)(=O)[N-]C(=O)COC(C)(C)C)=C1	REAL250004727365	0	37	-1.0	-54.18	315.18	2.99	-51.19
COCCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727366	0	40	-1.0	-50.95	340.13	2.64	-48.31
C#CCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727367	0	35	-1.0	-50.80	316.58	4.36	-46.44
COCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)CC1	REAL250004727368	0	35	-1.0	-56.59	307.38	2.73	-53.86
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2)OC=N1	REAL250004727369	0	30	-1.0	-52.51	279.03	-0.88	-53.39
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2)O1	REAL250004727370	0	33	-1.0	-53.53	301.03	-0.14	-53.67
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)(Cl)Cl)=C1	REAL250004727371	0	27	-1.0	-44.73	278.15	2.67	-42.06
CC(C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1)=C1CCCC1	REAL250004727372	0	38	-1.0	-56.01	318.80	4.86	-51.15
C#CCOCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727373	0	33	-1.0	-49.73	307.62	2.10	-47.63
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727374	0	42	-1.0	-51.88	332.98	4.49	-47.39
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCOC(C)C2)=C1	REAL250004727375	0	38	-1.0	-51.32	314.64	2.31	-49.01
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC(C)C2)=C1	REAL250004727376	0	37	-1.0	-52.84	310.00	4.02	-48.82
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC=[N+]([O-])C=C2)=C1	REAL250004727377	0	31	-1.0	-50.04	291.36	2.52	-47.52
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2)=C1	REAL250004727378	0	29	-1.0	-47.46	273.85	1.92	-45.54
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727379	0	39	-1.0	-53.65	316.90	3.67	-49.98
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC23CCOC3)=C1	REAL250004727380	0	36	-1.0	-56.20	312.80	2.11	-54.09
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CCOCC2)=C1	REAL250004727381	0	33	-1.0	-53.83	291.02	1.71	-52.12
COC(=O)C1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)CC1	REAL250004727382	0	34	-1.0	-50.95	309.39	3.23	-47.72
CC#CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727383	0	35	-1.0	-53.22	316.91	4.54	-48.68
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)CCOC2)=C1	REAL250004727384	0	35	-1.0	-49.43	299.78	1.31	-48.12
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2C=CCCC2)=C1	REAL250004727385	0	35	-1.0	-52.67	299.94	3.96	-48.71
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CN2CCOCC2)=C1	REAL250004727386	0	37	-1.0	-50.89	312.80	-0.50	-51.39
COC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)CCC1	REAL250004727387	0	35	-1.0	-52.48	301.71	1.59	-50.89
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727388	0	31	-1.0	-48.77	284.96	-0.80	-49.57
CC1=NSC=C1C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1	REAL250004727389	0	30	-1.0	-47.44	286.04	2.08	-45.36
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2COCCN2C)=C1	REAL250004727390	0	37	-1.0	-51.32	312.99	-0.80	-52.12
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)CCCOC2)=C1	REAL250004727391	0	38	-1.0	-55.51	314.57	2.19	-53.32
C#CCCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727392	0	38	-1.0	-52.42	338.08	5.14	-47.28
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC(C)(C)C2)=C1	REAL250004727393	0	40	-1.0	-52.77	330.55	4.55	-48.22
COC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727394	0	37	-1.0	-52.22	321.02	2.12	-50.10
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727395	0	39	-1.0	-51.22	318.90	4.00	-47.22
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCCOC(C)C)=C1	REAL250004727396	0	40	-1.0	-52.56	343.61	3.06	-49.50
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)N2C)=C1	REAL250004727397	0	35	-1.0	-52.69	310.19	1.86	-50.83
C=CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)CCC1	REAL250004727398	0	38	-1.0	-52.46	321.81	5.05	-47.41
COC1(CC(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)CCC1	REAL250004727399	0	38	-1.0	-54.75	319.52	2.44	-52.31
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCCOC2C)=C1	REAL250004727400	0	38	-1.0	-54.82	312.68	3.17	-51.65
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727401	0	32	-1.0	-52.34	295.08	3.58	-48.76
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2(C)CC2)=C1	REAL250004727402	0	34	-1.0	-51.13	297.24	3.55	-47.58
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727403	0	36	-1.0	-50.75	302.76	3.55	-47.20
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)CCCCC2)=C1	REAL250004727404	0	40	-1.0	-53.47	321.85	4.39	-49.08
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=C1	REAL250004727405	0	31	-1.0	-53.13	278.22	2.97	-50.16
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C=CC2=CC=CN2)=C1	REAL250004727406	0	33	-1.0	-55.93	301.37	2.91	-53.02
CC(=O)N1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)C1	REAL250004727407	0	35	-1.0	-51.54	314.31	1.29	-50.25
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2)=CO1	REAL250004727408	0	31	-1.0	-55.72	288.60	2.63	-53.09
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2=NNC=C2)=C1	REAL250004727409	0	31	-1.0	-58.78	285.38	0.95	-57.83
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC2(C)C(C)C)=C1	REAL250004727410	0	40	-1.0	-53.50	326.27	4.45	-49.05
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2COC(C)C2)=C1	REAL250004727411	0	35	-1.0	-49.12	301.24	1.60	-47.52
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(F)C(C)C)=C1	REAL250004727412	0	33	-1.0	-51.14	293.57	2.82	-48.32
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727413	0	34	-1.0	-50.00	304.70	2.91	-47.09
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CCCCCC2)=C1	REAL250004727414	0	38	-1.0	-55.65	314.93	4.71	-50.94
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2=COC=C2)=C1	REAL250004727415	0	31	-1.0	-52.48	287.06	2.46	-50.02
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCN2C=CN=N2)=C1	REAL250004727416	0	33	-1.0	-50.17	302.52	1.25	-48.92
COC(C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1)C(C)C	REAL250004727417	0	37	-1.0	-53.28	318.54	3.02	-50.26
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCN(C)C2=O)=C1	REAL250004727418	0	35	-1.0	-56.33	308.97	1.39	-54.94
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCCC2(C)C)=C1	REAL250004727419	0	40	-1.0	-53.94	325.04	4.40	-49.54
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)CNC(=O)C2)=C1	REAL250004727420	0	35	-1.0	-48.57	306.72	-0.43	-49.00
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(F)CCCC2)=C1	REAL250004727421	0	34	-1.0	-51.41	296.78	3.42	-47.99
CCC1=NC(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)=CO1	REAL250004727422	0	33	-1.0	-56.71	304.67	-0.18	-56.89
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)=C1	REAL250004727423	0	31	-1.0	-53.10	278.21	2.97	-50.13
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2C=CCCC2)=C1	REAL250004727424	0	38	-1.0	-53.50	318.46	4.68	-48.82
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727425	0	35	-1.0	-60.04	312.50	2.97	-57.07
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CCCC2C)=C1	REAL250004727426	0	40	-1.0	-52.15	323.89	4.56	-47.59
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC=NC=N2)=C1	REAL250004727427	0	29	-1.0	-53.03	274.79	1.82	-51.21
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC(F)C2)=C1	REAL250004727428	0	34	-1.0	-52.01	295.87	3.47	-48.54
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(F)CCC2)=C1	REAL250004727429	0	31	-1.0	-50.92	279.50	2.83	-48.09
CCOCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)CC1	REAL250004727430	0	38	-1.0	-56.84	329.23	3.71	-53.13
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2OC(C)CC2C)=C1	REAL250004727431	0	38	-1.0	-56.54	323.99	3.44	-53.10
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727432	0	42	-1.0	-53.88	338.40	4.44	-49.44
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C(F)F)=C1	REAL250004727433	0	31	-1.0	-52.03	289.45	3.19	-48.84
CCCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727434	0	39	-1.0	-51.69	327.96	4.35	-47.34
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CN=NN2C)=C1	REAL250004727435	0	30	-1.0	-45.38	277.89	0.65	-44.73
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCCOCC2)=C1	REAL250004727436	0	38	-1.0	-50.93	311.08	2.18	-48.75
COC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727437	0	37	-1.0	-54.14	308.86	2.79	-51.35
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=NC=CS2)=C1	REAL250004727438	0	27	-1.0	-54.50	270.38	0.84	-53.66
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727440	0	37	-1.0	-51.48	309.79	1.78	-49.70
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C)=C1	REAL250004727441	0	42	0.0	-41.60	329.92	3.92	-37.68
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H](C(C)C)N(C)C)=C1	REAL250004727441	1	41	-1.0	-52.87	332.53	2.32	-50.55
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)C=CO1	REAL250004727442	0	34	-1.0	-55.29	306.17	3.38	-51.91
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CCCOC2)=C1	REAL250004727443	0	38	-1.0	-52.86	317.15	2.41	-50.45
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2)C=CN1C	REAL250004727444	0	35	-1.0	-61.62	308.31	3.88	-57.74
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCOCC2C)=C1	REAL250004727445	0	38	-1.0	-51.81	316.10	2.20	-49.61
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2)=NS1	REAL250004727446	0	30	-1.0	-57.20	290.88	2.06	-55.14
CSC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)CCC1	REAL250004727447	0	35	-1.0	-51.57	315.51	3.86	-47.71
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC(F)F)=C1	REAL250004727448	0	30	-1.0	-49.71	280.47	2.55	-47.16
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727449	0	34	-1.0	-54.82	297.72	3.57	-51.25
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2OCCCO2)=C1	REAL250004727450	0	36	-1.0	-53.19	311.63	1.93	-51.26
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2OCCO2)=C1	REAL250004727451	0	33	-1.0	-53.77	293.44	1.02	-52.75
COC(C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1)C1CC1	REAL250004727452	0	35	-1.0	-53.78	311.42	3.15	-50.63
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC=NC(C)=C2)=C1	REAL250004727453	0	33	-1.0	-51.79	300.71	2.74	-49.05
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)(C)C(F)F)=C1	REAL250004727454	0	33	-1.0	-47.83	296.36	2.89	-44.94
COC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)CCCC1	REAL250004727455	0	38	-1.0	-53.03	315.88	2.34	-50.69
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727456	0	40	-1.0	-52.32	333.41	4.26	-48.06
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@H]2CCOC2)=C1	REAL250004727457	0	35	-1.0	-50.97	300.65	1.57	-49.40
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=C(Cl)OC=C2)=C1	REAL250004727458	0	28	-1.0	-53.60	281.36	2.39	-51.21
CSC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)CC1	REAL250004727459	0	32	-1.0	-51.40	300.72	3.47	-47.93
CCC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727460	0	39	-1.0	-51.08	325.10	4.23	-46.85
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC(=O)N(C)C)=C1	REAL250004727662	0	37	-1.0	-52.45	324.34	1.79	-50.66
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-])=C1	REAL250004727663	0	32	-1.0	-52.70	296.90	2.69	-50.01
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)=C1	REAL250004727664	0	29	-1.0	-59.76	273.81	2.60	-57.16
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727665	0	34	-1.0	-50.63	302.23	3.50	-47.13
CCC(C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1)C(C)C	REAL250004727666	0	39	-1.0	-50.05	316.70	4.67	-45.38
CC(=CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1)C(C)C	REAL250004727667	0	37	-1.0	-53.21	314.29	4.08	-49.13
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC2=CON=C2)=C1	REAL250004727668	0	33	-1.0	-49.75	302.70	2.70	-47.05
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2C3CCOCC32)=C1	REAL250004727669	0	36	-1.0	-56.53	300.86	3.63	-52.90
CC(C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1)=C1CC1	REAL250004727670	0	32	-1.0	-54.96	291.21	3.84	-51.12
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)OC=N1	REAL250004727671	0	33	-1.0	-53.01	300.52	-0.15	-53.16
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2)N=CS1	REAL250004727672	0	30	-1.0	-58.29	287.93	1.53	-56.76
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)CC(C)(C)C2)=C1	REAL250004727673	0	40	-1.0	-54.47	327.23	4.28	-50.19
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC(F)C2)=C1	REAL250004727674	0	31	-1.0	-52.44	279.69	2.90	-49.54
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727675	0	30	-1.0	-49.63	274.28	2.32	-47.31
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)CC(C)C2)=C1	REAL250004727676	0	37	-1.0	-53.94	307.05	3.78	-50.16
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727677	0	35	-1.0	-61.21	311.06	3.14	-58.07
C#CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)CCCC1	REAL250004727678	0	36	-1.0	-54.25	314.52	4.31	-49.94
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)CC(C#N)C2)=C1	REAL250004727679	0	35	-1.0	-49.36	308.05	3.42	-45.94
CCC(CCOC)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727680	0	40	-1.0	-52.49	334.80	3.11	-49.38
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2=CC=NN2C)=C1	REAL250004727681	0	34	-1.0	-52.15	306.58	2.01	-50.14
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)CCO1	REAL250004727682	0	33	-1.0	-53.08	290.98	2.19	-50.89
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727683	0	35	-1.0	-56.35	308.98	4.72	-51.63
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC(N)=O)=C1	REAL250004727684	0	31	-1.0	-51.76	283.99	-1.66	-53.42
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2NC(=O)CC2C)=C1	REAL250004727685	0	35	-1.0	-52.17	304.39	0.16	-52.01
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC2F)=C1	REAL250004727686	0	28	-1.0	-47.90	263.63	2.39	-45.51
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CN2N=CN=N2)=C1	REAL250004727687	0	29	-1.0	-51.91	276.65	0.68	-51.23
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727688	0	37	-1.0	-51.02	319.98	4.28	-46.74
CC(=O)OCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727689	0	36	-1.0	-52.78	324.84	3.25	-49.53
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)CCC(=O)C2)=C1	REAL250004727690	0	36	-1.0	-56.72	311.00	3.03	-53.69
CCCC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727691	0	42	-1.0	-51.81	342.29	4.91	-46.90
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C=CC2CC2)=C1	REAL250004727692	0	32	-1.0	-53.62	291.87	3.70	-49.92
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@H]2COC(=O)N2)=C1	REAL250004727693	0	33	-1.0	-51.80	297.47	-1.06	-52.86
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=NN(C)C(F)=C2)=C1	REAL250004727694	0	31	-1.0	-54.25	294.27	1.50	-52.75
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(F)CC2CC2)=C1	REAL250004727695	0	34	-1.0	-49.98	306.18	3.88	-46.10
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2COC(=O)N2)=C1	REAL250004727696	0	30	-1.0	-49.46	278.76	-1.91	-51.37
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2COC(=O)N2)=C1	REAL250004727697	0	30	-1.0	-49.45	278.71	-1.88	-51.33
CCC(CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1)C1CC1	REAL250004727698	0	40	-1.0	-50.92	331.79	4.94	-45.98
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727699	0	35	-1.0	-54.69	307.68	4.41	-50.28
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCOC2CC2)=C1	REAL250004727700	0	35	-1.0	-49.04	312.22	2.33	-46.71
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@](O)(C#N)C2)=C1	REAL250004727701	0	33	-1.0	-49.45	304.35	-0.32	-49.77
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)CC(F)C2)=C1	REAL250004727702	0	34	-1.0	-49.72	296.13	3.36	-46.36
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)CCC(C)C2)=C1	REAL250004727703	0	40	-1.0	-54.10	328.96	4.52	-49.58
CCSC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727704	0	34	-1.0	-53.36	309.28	3.41	-49.95
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2COCCO2)=C1	REAL250004727705	0	36	-1.0	-55.19	311.31	1.49	-53.70
CCC1(C)CC(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)C1	REAL250004727706	0	40	-1.0	-52.89	330.49	4.52	-48.37
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC(C)C(F)F)=C1	REAL250004727707	0	33	-1.0	-49.62	295.94	3.11	-46.51
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=C1	REAL250004727708	0	31	-1.0	-53.13	278.22	2.97	-50.16
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2)C=NS1	REAL250004727709	0	30	-1.0	-48.02	287.08	2.31	-45.71
CCN1C=NC(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)=N1	REAL250004727710	0	33	-1.0	-65.54	304.10	3.03	-62.51
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(F)CC(C)C)=C1	REAL250004727711	0	36	-1.0	-49.77	311.22	3.57	-46.20
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727712	0	31	-1.0	-49.07	297.64	3.37	-45.70
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)CC2CCC2)=C1	REAL250004727713	0	40	-1.0	-52.23	332.96	4.87	-47.36
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCCC2CCC2)=C1	REAL250004727714	0	40	-1.0	-51.21	337.56	5.14	-46.07
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC[N@@H+](C)C2)=C1	REAL250004727715	0	40	0.0	-44.00	321.22	4.04	-39.96
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC[N@H+](C)C2)=C1	REAL250004727715	1	40	0.0	-44.09	321.22	4.04	-40.05
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727716	0	40	-1.0	-49.42	328.66	4.50	-44.92
CCC(CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1)OC	REAL250004727717	0	37	-1.0	-53.72	314.47	3.08	-50.64
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC(=O)C2(C)C)=C1	REAL250004727718	0	36	-1.0	-45.94	311.85	2.96	-42.98
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C(C)C)=C1	REAL250004727719	0	37	-1.0	-53.63	318.68	4.29	-49.34
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)OC3)=C1	REAL250004727720	0	36	-1.0	-50.95	312.54	1.92	-49.03
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C23CC(C2)CO3)=C1	REAL250004727721	0	33	-1.0	-55.89	290.48	1.45	-54.44
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)=C1	REAL250004727722	0	35	-1.0	-51.94	300.30	3.95	-47.99
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CC(=O)C2)=C1	REAL250004727723	0	33	-1.0	-51.43	296.97	2.66	-48.77
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC(C(C)C)C2)=C1	REAL250004727724	0	40	-1.0	-53.00	334.85	4.76	-48.24
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2=CN=CN=C2)=C1	REAL250004727725	0	32	-1.0	-50.00	295.95	2.51	-47.49
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)CO3)=C1	REAL250004727727	0	36	-1.0	-55.60	312.42	1.98	-53.62
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC(C)(F)C2)=C1	REAL250004727728	0	34	-1.0	-49.18	300.49	3.49	-45.69
CCSCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727729	0	31	-1.0	-52.08	290.83	2.84	-49.24
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC(C)O2)=C1	REAL250004727730	0	35	-1.0	-56.24	303.57	2.87	-53.37
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)=C1	REAL250004727731	0	33	-1.0	-57.25	311.20	5.10	-52.15
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C23CCC(CO2)C3)=C1	REAL250004727732	0	36	-1.0	-56.76	306.63	2.01	-54.75
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC3(CC3F)C2)=C1	REAL250004727733	0	35	-1.0	-51.72	311.76	4.25	-47.47
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C#N)CC2(C)C)=C1	REAL250004727734	0	35	-1.0	-49.18	312.17	3.72	-45.46
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@@H]2CC=CCC2)=C1	REAL250004727735	0	38	-1.0	-51.95	318.17	4.70	-47.25
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC=C(C)CC2)=CC=C1	REAL250004727736	0	38	-1.0	-52.13	321.24	4.57	-47.56
CC[C@H](CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1)C(C)C	REAL250004727737	0	42	-1.0	-51.48	334.51	4.51	-46.97
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC23CC(C2)C3)=C1	REAL250004727738	0	35	-1.0	-52.72	300.10	4.22	-48.50
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C=CC2CCCO2)=C1	REAL250004727739	0	36	-1.0	-55.13	316.47	2.37	-52.76
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727740	0	35	-1.0	-53.71	316.16	4.33	-49.38
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CC=CC2)=C1	REAL250004727741	0	35	-1.0	-51.90	302.35	4.04	-47.86
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCCCCF)=C1	REAL250004727742	0	36	-1.0	-51.93	317.39	3.98	-47.95
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC(=O)CO2)=C1	REAL250004727743	0	31	-1.0	-50.46	285.41	1.16	-49.30
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1	REAL250004727744	0	32	-1.0	-52.27	296.27	0.89	-51.38
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2=CN=NN2C)=C1	REAL250004727745	0	33	-1.0	-52.05	300.72	0.82	-51.23
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](F)C3)=C1	REAL250004727746	0	32	-1.0	-55.92	291.91	3.59	-52.33
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=NC=C(F)C=N2)=C1	REAL250004727747	0	29	-1.0	-54.70	281.85	1.27	-53.43
CC1=NN(CC(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2)N=N1	REAL250004727748	0	32	-1.0	-53.08	298.62	0.54	-52.54
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CC3CC3C2)=C1	REAL250004727749	0	38	-1.0	-51.95	319.84	4.90	-47.05
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CCCOC2)=C1	REAL250004727750	0	33	-1.0	-53.23	291.00	1.72	-51.51
C=CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)CCC1	REAL250004727751	0	35	-1.0	-54.33	301.36	4.10	-50.23
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C23CCC(C2)OC3)=C1	REAL250004727752	0	36	-1.0	-51.52	306.46	1.92	-49.60
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H](C)C3)=C1	REAL250004727753	0	35	-1.0	-54.81	304.93	4.10	-50.71
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2COC(=O)O2)=C1	REAL250004727754	0	29	-1.0	-50.91	274.94	1.95	-48.96
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)C2CCOC2)=C1	REAL250004727755	0	38	-1.0	-52.23	319.59	2.17	-50.06
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727756	0	31	-1.0	-53.51	279.25	1.61	-51.90
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)=C1	REAL250004727757	0	35	-1.0	-53.08	299.31	4.05	-49.03
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC=N2)=C1	REAL250004727758	0	33	-1.0	-59.68	301.28	2.67	-57.01
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2OCCC2C)=C1	REAL250004727759	0	38	-1.0	-57.05	316.79	2.95	-54.10
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2)=NN1C	REAL250004727760	0	34	-1.0	-63.51	307.12	2.04	-61.47
CCCOCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727761	0	40	-1.0	-52.17	344.83	3.12	-49.05
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CC=CC(C)=C3)C[C@@H]12	REAL250004727762	0	36	-1.0	-58.54	318.67	2.47	-56.07
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2(C)CCCO2)=C1	REAL250004727763	0	38	-1.0	-56.03	317.48	3.30	-52.73
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CC3(CC3)C2)=C1	REAL250004727764	0	38	-1.0	-52.04	326.58	4.97	-47.07
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727765	0	42	-1.0	-52.58	341.60	4.81	-47.77
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)=C1	REAL250004727766	0	28	-1.0	-50.94	268.34	2.50	-48.44
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)=C1	REAL250004727767	0	28	-1.0	-50.93	268.33	2.49	-48.44
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](C)C3)=C1	REAL250004727768	0	35	-1.0	-55.42	306.29	4.13	-51.29
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)O2)=C1	REAL250004727769	0	31	-1.0	-56.56	284.69	2.86	-53.70
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(F)C2CCC2)=C1	REAL250004727770	0	34	-1.0	-50.23	296.39	3.57	-46.66
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C23CC(C2)OC3)=C1	REAL250004727771	0	33	-1.0	-50.69	290.58	1.30	-49.39
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)=C1	REAL250004727772	0	34	-1.0	-51.36	288.93	4.11	-47.25
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCO[C@H]2C)=C1	REAL250004727773	0	35	-1.0	-51.76	296.90	1.50	-50.26
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C(F)F)=C1	REAL250004727774	0	31	-1.0	-58.16	279.99	3.22	-54.94
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C#N)CC(=O)C2)=C1	REAL250004727775	0	31	-1.0	-43.94	295.17	2.04	-41.90
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC(C)(C)C#N)=C1	REAL250004727776	0	37	-1.0	-52.24	322.30	3.59	-48.65
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CCC(=O)C2)=C1	REAL250004727777	0	36	-1.0	-54.55	312.89	3.25	-51.30
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)C=CCCC2)=C1	REAL250004727778	0	38	-1.0	-52.71	316.59	4.42	-48.29
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C3CCC3)CC2)=C1	REAL250004727779	0	38	-1.0	-55.33	318.72	4.82	-50.51
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC(C)(C)F)=C1	REAL250004727780	0	36	-1.0	-50.80	311.84	3.60	-47.20
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CN2C=NC=N2)=C1	REAL250004727781	0	30	-1.0	-55.88	281.28	3.38	-52.50
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]([NH+](C)C)C2)=C1	REAL250004727782	0	40	0.0	-58.37	331.43	3.98	-54.39
C#CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727783	0	30	-1.0	-55.25	286.67	2.40	-52.85
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727784	0	30	-1.0	-54.32	279.70	3.46	-50.86
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)=C1	REAL250004727785	0	29	-1.0	-49.76	270.68	-1.90	-51.66
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=COC(Cl)=C2)=C1	REAL250004727786	0	28	-1.0	-49.79	283.75	2.42	-47.37
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2C3C4CC2CC43)=C1	REAL250004727787	0	36	-1.0	-54.90	303.87	4.45	-50.45
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C=CC2CCC2)=C1	REAL250004727788	0	35	-1.0	-53.66	308.32	4.23	-49.43
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2)=CN1C	REAL250004727789	0	35	-1.0	-63.01	312.30	3.89	-59.12
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2)O1	REAL250004727790	0	30	-1.0	-52.94	283.07	-0.75	-53.69
CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C(C(F)(F)F)=C1	REAL250004727791	0	25	-1.0	-40.92	261.25	1.23	-39.69
O=C([N-]S(=O)(=O)C1=CC=CC(C(F)(F)F)=C1)C1CC1	REAL250004727792	0	28	-1.0	-48.49	274.15	2.64	-45.85
CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(F)(F)F)=C1	REAL250004727793	0	24	-1.0	-46.14	243.67	1.05	-45.09
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(F)(F)F)=C1	REAL250004727794	0	30	-1.0	-46.95	284.17	2.51	-44.44
CCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(F)(F)F)=C1	REAL250004727795	0	30	-1.0	-46.66	285.13	2.62	-44.04
CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(F)(F)F)=C1	REAL250004727796	0	27	-1.0	-46.51	263.63	1.85	-44.66
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCOCC2)S1	REAL250004727797	0	32	-1.0	-50.64	291.94	0.80	-49.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3CCC2C3)S1	REAL250004727798	0	35	-1.0	-52.67	304.62	3.51	-49.16
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C=C2)S1	REAL250004727799	0	28	-1.0	-48.59	282.75	3.13	-45.46
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2)S1	REAL250004727800	0	27	-1.0	-51.65	271.32	1.29	-50.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CO2)S1	REAL250004727801	0	25	-1.0	-54.33	258.78	0.96	-53.37
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2=CC=CO2)S1	REAL250004727802	0	29	-1.0	-53.81	291.30	2.35	-51.46
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2F)S1	REAL250004727803	0	28	-1.0	-58.79	280.91	3.14	-55.65
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2)S1	REAL250004727804	0	28	-1.0	-54.89	276.35	3.06	-51.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C)S1	REAL250004727805	0	30	-1.0	-49.16	276.94	2.04	-47.12
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCCC2)S1	REAL250004727806	0	34	-1.0	-51.07	300.88	3.21	-47.86
CCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727807	0	33	-1.0	-49.38	303.21	2.99	-46.39
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CSC=C2)S1	REAL250004727808	0	25	-1.0	-53.71	267.52	1.91	-51.80
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)OC=C2)S1	REAL250004727809	0	28	-1.0	-53.49	277.09	1.76	-51.73
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2C=CCC2)S1	REAL250004727810	0	32	-1.0	-51.67	294.09	3.21	-48.46
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC=C2)S1	REAL250004727811	0	25	-1.0	-54.28	259.09	0.95	-53.33
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC2)S1	REAL250004727812	0	28	-1.0	-51.20	265.45	1.95	-49.25
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC2)S1	REAL250004727813	0	31	-1.0	-50.98	281.77	2.55	-48.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2C)S1	REAL250004727814	0	31	-1.0	-53.79	292.38	3.73	-50.06
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(F)=C2)S1	REAL250004727815	0	28	-1.0	-52.28	282.77	3.13	-49.15
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CS2)S1	REAL250004727816	0	25	-1.0	-52.89	267.55	1.99	-50.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C)S1	REAL250004727817	0	33	-1.0	-48.14	291.91	2.55	-45.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)N(C)N=C2)S1	REAL250004727818	0	31	-1.0	-53.90	296.29	1.22	-52.68
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NC(C)=CC=C2)S1	REAL250004727819	0	30	-1.0	-58.62	293.80	1.77	-56.85
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC=C2)S1	REAL250004727820	0	31	-1.0	-55.45	297.75	3.73	-51.72
CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727821	0	28	-1.0	-51.88	273.29	1.00	-50.88
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727822	0	28	-1.0	-52.13	267.87	1.96	-50.17
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)C)S1	REAL250004727823	0	33	-1.0	-49.65	299.28	2.73	-46.92
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2)S1	REAL250004727824	0	28	-1.0	-53.19	280.77	0.74	-52.45
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC=CCC2)S1	REAL250004727825	0	32	-1.0	-50.53	292.73	3.10	-47.43
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)S2)=C(C)O1	REAL250004727826	0	31	-1.0	-53.74	299.01	2.59	-51.15
CC1=CC=C(S(=O)(=O)[N-]C(=O)CSCC#N)S1	REAL250004727827	0	26	-1.0	-52.29	282.58	1.73	-50.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CN2C)S1	REAL250004727828	0	29	-1.0	-54.84	280.43	2.90	-51.94
COC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727829	0	29	-1.0	-45.68	288.21	-2.23	-47.91
CSC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727830	0	28	-1.0	-51.76	280.22	1.68	-50.08
CCSCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727831	0	31	-1.0	-47.49	304.91	2.79	-44.70
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)S2)O1	REAL250004727832	0	31	-1.0	-54.82	302.17	2.56	-52.26
CCC1=NNC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)S2)=C1	REAL250004727833	0	31	-1.0	-47.99	300.87	0.67	-47.32
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COCCO2)S1	REAL250004727834	0	30	-1.0	-51.06	283.84	0.07	-50.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)(F)F)S1	REAL250004727835	0	30	-1.0	-47.89	292.83	2.35	-45.54
COCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727836	0	31	-1.0	-50.99	293.88	0.50	-50.49
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727837	0	31	-1.0	-52.58	293.51	1.71	-50.87
CCOCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727838	0	34	-1.0	-51.03	315.74	1.47	-49.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCOC(C)C)S1	REAL250004727839	0	34	-1.0	-47.90	314.51	1.45	-46.45
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CNC=C2C)S1	REAL250004727840	0	29	-1.0	-59.40	281.71	1.52	-57.88
CC1=CC=C(S(=O)(=O)[N-]C(=O)COCC2CC2)S1	REAL250004727841	0	32	-1.0	-52.38	304.96	2.60	-49.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C=C2)S1	REAL250004727842	0	31	-1.0	-54.83	297.75	3.74	-51.09
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCCC2)S1	REAL250004727843	0	34	-1.0	-50.45	301.91	3.30	-47.15
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2C)S1	REAL250004727844	0	28	-1.0	-51.89	270.61	2.12	-49.77
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727845	0	33	-1.0	-49.57	293.52	3.20	-46.37
CCCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727846	0	36	-1.0	-49.24	324.71	3.78	-45.46
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727847	0	31	-1.0	-56.52	299.50	-1.01	-57.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCCO2)S1	REAL250004727848	0	32	-1.0	-55.58	294.82	1.73	-53.85
CCOC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727849	0	32	-1.0	-49.47	304.80	1.35	-48.12
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2C)S1	REAL250004727850	0	29	-1.0	-45.69	282.73	1.72	-43.97
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727851	0	31	-1.0	-48.31	297.93	-0.81	-49.12
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)S2)O1	REAL250004727852	0	28	-1.0	-54.94	280.69	1.78	-53.16
C=CCSCC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727853	0	29	-1.0	-50.49	296.05	2.55	-47.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)C=CO2)S1	REAL250004727854	0	28	-1.0	-54.89	276.66	1.64	-53.25
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C)N2C)S1	REAL250004727855	0	32	-1.0	-55.21	300.59	3.40	-51.81
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2=CC=CO2)S1	REAL250004727856	0	31	-1.0	-49.64	300.88	2.57	-47.07
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCN2C=CC=N2)S1	REAL250004727857	0	31	-1.0	-49.28	301.12	1.63	-47.65
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727858	0	31	-1.0	-58.16	296.30	0.73	-57.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)CSC(C)C)S1	REAL250004727859	0	31	-1.0	-50.96	301.51	2.62	-48.34
CSCC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727860	0	25	-1.0	-50.49	261.78	1.10	-49.39
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727861	0	30	-1.0	-50.15	277.38	1.97	-48.18
CSCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727862	0	28	-1.0	-47.29	283.45	1.91	-45.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C)S1	REAL250004727863	0	30	-1.0	-50.44	279.14	1.86	-48.58
CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727864	0	30	-1.0	-49.51	281.71	2.21	-47.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC2)S1	REAL250004727865	0	28	-1.0	-50.18	269.66	2.21	-47.97
CCCSCC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727866	0	31	-1.0	-50.34	304.74	2.79	-47.55
CC(=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1)C1CC1	REAL250004727867	0	32	-1.0	-52.03	295.64	3.41	-48.62
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=C2CCCC2)S1	REAL250004727868	0	32	-1.0	-53.60	294.15	3.28	-50.32
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727869	0	28	-1.0	-52.31	271.66	0.75	-51.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(C)=NN2C)S1	REAL250004727870	0	31	-1.0	-49.37	297.23	1.79	-47.58
CCOC(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727871	0	34	-1.0	-52.68	314.59	2.55	-50.13
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727872	0	34	-1.0	-51.40	311.38	3.52	-47.88
CC1=CC=C(S(=O)(=O)[N-]C(=O)CS(C)(=O)=O)S1	REAL250004727873	0	27	-1.0	-64.83	280.24	-2.29	-67.12
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727874	0	28	-1.0	-52.31	271.66	0.75	-51.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C2CC2)S1	REAL250004727875	0	34	-1.0	-49.44	306.61	3.49	-45.95
CC1=CC=C(S(=O)(=O)[N-]C(=O)COC(C)C)S1	REAL250004727876	0	31	-1.0	-52.22	293.56	1.75	-50.47
C=CCCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727877	0	32	-1.0	-51.47	307.60	2.37	-49.10
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CNC(=O)C2)S1	REAL250004727878	0	29	-1.0	-47.31	279.27	-1.76	-49.07
CCCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727879	0	31	-1.0	-51.80	294.79	1.80	-50.00
COCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727880	0	34	-1.0	-49.00	315.38	1.28	-47.72
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727881	0	31	-1.0	-51.11	292.80	1.60	-49.51
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=NN2C)S1	REAL250004727882	0	28	-1.0	-48.64	275.28	1.21	-47.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CN(C)N=C2)S1	REAL250004727883	0	31	-1.0	-52.90	301.55	1.44	-51.46
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727884	0	33	-1.0	-51.35	293.37	2.35	-49.00
COC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727885	0	31	-1.0	-51.49	291.52	1.29	-50.20
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727886	0	36	-1.0	-49.24	316.67	3.46	-45.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCOC2)S1	REAL250004727887	0	32	-1.0	-48.69	291.91	0.82	-47.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CSC=N2)S1	REAL250004727888	0	24	-1.0	-56.69	262.07	-0.14	-56.83
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727889	0	31	-1.0	-52.85	289.73	2.85	-50.00
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)OC=N2)S1	REAL250004727890	0	27	-1.0	-55.64	271.60	-1.71	-57.35
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCCC2)S1	REAL250004727891	0	34	-1.0	-52.13	301.11	3.06	-49.07
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC=N2)S1	REAL250004727892	0	24	-1.0	-55.20	253.61	-2.53	-57.73
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CCCCC2)S1	REAL250004727893	0	35	-1.0	-50.96	314.62	3.87	-47.09
COCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727894	0	31	-1.0	-47.78	292.09	0.43	-47.35
C=CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727895	0	29	-1.0	-51.97	286.19	1.58	-50.39
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2C)S1	REAL250004727896	0	31	-1.0	-53.99	298.89	1.35	-52.64
CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)S2)C=N1	REAL250004727897	0	31	-1.0	-53.21	302.28	1.61	-51.60
CCCCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727898	0	34	-1.0	-51.64	316.29	2.59	-49.05
CSCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727899	0	31	-1.0	-47.83	301.86	2.46	-45.37
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727900	0	28	-1.0	-49.13	273.02	1.99	-47.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CC2)S1	REAL250004727901	0	31	-1.0	-49.56	291.83	3.00	-46.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)C)S1	REAL250004727902	0	33	-1.0	-49.67	293.28	2.52	-47.15
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)(C)C)S1	REAL250004727903	0	36	-1.0	-48.94	305.19	2.88	-46.06
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727904	0	31	-1.0	-53.39	285.16	1.19	-52.20
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727905	0	33	-1.0	-50.40	298.88	2.72	-47.68
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)C)S1	REAL250004727906	0	36	-1.0	-49.90	315.44	3.12	-46.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC=CC2)S1	REAL250004727907	0	29	-1.0	-50.22	274.24	2.46	-47.76
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCOC2)S1	REAL250004727908	0	32	-1.0	-49.73	292.94	0.72	-49.01
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C2=CC=CO2)S1	REAL250004727909	0	31	-1.0	-53.02	299.55	2.86	-50.16
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC2)S1	REAL250004727910	0	31	-1.0	-50.29	286.62	2.73	-47.56
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727911	0	36	-1.0	-48.40	306.13	3.04	-45.36
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727912	0	28	-1.0	-51.86	273.39	2.04	-49.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=CC=C2C)S1	REAL250004727913	0	30	-1.0	-51.04	287.60	1.96	-49.08
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)S2)CC1	REAL250004727914	0	31	-1.0	-52.97	291.57	2.64	-50.33
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)S2)O1	REAL250004727915	0	31	-1.0	-55.63	298.58	2.46	-53.17
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CCC2)S1	REAL250004727916	0	34	-1.0	-49.77	308.45	3.51	-46.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COCC2)S1	REAL250004727917	0	27	-1.0	-52.28	266.48	0.54	-51.74
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C2CC2)S1	REAL250004727918	0	31	-1.0	-50.75	288.57	2.77	-47.98
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2=COC=C2)S1	REAL250004727919	0	31	-1.0	-50.65	300.86	2.41	-48.24
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2C)S1	REAL250004727920	0	30	-1.0	-57.35	288.23	1.84	-55.51
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)S2)CCC1	REAL250004727921	0	34	-1.0	-53.20	301.85	2.98	-50.22
CCOCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727922	0	31	-1.0	-47.53	294.24	0.70	-46.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC2)S1	REAL250004727923	0	31	-1.0	-52.09	284.08	2.47	-49.62
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727924	0	31	-1.0	-49.41	294.52	2.78	-46.63
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CCCC3)S1	REAL250004727925	0	35	-1.0	-52.63	311.74	3.97	-48.66
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(F)(F)C2)S1	REAL250004727926	0	28	-1.0	-45.50	278.70	2.12	-43.38
CCCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)S2)CC1	REAL250004727927	0	34	-1.0	-53.49	313.12	3.40	-50.09
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCCC2)S1	REAL250004727928	0	29	-1.0	-53.95	276.76	2.55	-51.40
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN(C)C=C2)S1	REAL250004727929	0	29	-1.0	-59.45	285.53	2.57	-56.88
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=C2CCC2)S1	REAL250004727930	0	29	-1.0	-53.69	277.89	2.67	-51.02
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCCO2)S1	REAL250004727931	0	32	-1.0	-53.64	293.43	0.83	-52.81
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)S2)COC1	REAL250004727932	0	32	-1.0	-52.29	293.93	0.58	-51.71
COCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727933	0	34	-1.0	-50.36	309.88	1.15	-49.21
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CC=CN=C2)S1	REAL250004727934	0	30	-1.0	-50.69	293.57	1.87	-48.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2C)S1	REAL250004727935	0	30	-1.0	-50.87	287.62	1.92	-48.95
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727936	0	34	-1.0	-51.44	302.91	3.31	-48.13
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727937	0	28	-1.0	-53.17	269.14	2.04	-51.13
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CCC3)S1	REAL250004727938	0	32	-1.0	-52.41	296.55	3.39	-49.02
CCC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727939	0	36	-1.0	-50.01	313.20	3.30	-46.71
CCC(=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1)CC	REAL250004727940	0	34	-1.0	-51.40	308.48	3.46	-47.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(C)=CN=C2)S1	REAL250004727941	0	30	-1.0	-51.88	292.77	1.91	-49.97
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=C2CCC(C)C2)S1	REAL250004727942	0	35	-1.0	-52.77	314.03	3.91	-48.86
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C(C)C)CC2)S1	REAL250004727943	0	34	-1.0	-53.18	303.71	3.19	-49.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCSC2)S1	REAL250004727944	0	29	-1.0	-46.25	281.56	2.26	-43.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)C2)S1	REAL250004727945	0	31	-1.0	-51.32	286.46	2.60	-48.72
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC2)S1	REAL250004727946	0	28	-1.0	-51.86	268.94	2.12	-49.74
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(C)=C(C)O2)S1	REAL250004727947	0	31	-1.0	-55.87	300.31	2.39	-53.48
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727948	0	35	-1.0	-49.20	322.91	4.17	-45.03
CSC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727949	0	26	-1.0	-50.82	274.37	1.58	-49.24
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C2CC2)C2CC2)S1	REAL250004727950	0	35	-1.0	-50.69	317.72	4.70	-45.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)S1	REAL250004727951	0	31	-1.0	-51.13	285.84	2.66	-48.47
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C=N2)S1	REAL250004727952	0	30	-1.0	-57.71	293.64	1.80	-55.91
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CC=C(C)S2)O1	REAL250004727953	0	31	-1.0	-52.91	301.39	2.61	-50.30
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727954	0	34	-1.0	-48.35	310.75	1.06	-47.29
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CC=CO2)S1	REAL250004727955	0	28	-1.0	-51.85	279.48	1.78	-50.07
CSC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727956	0	31	-1.0	-51.83	299.27	2.48	-49.35
CCC(SC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727957	0	31	-1.0	-48.11	300.61	2.53	-45.58
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCCO2)S1	REAL250004727958	0	32	-1.0	-53.71	292.99	2.05	-51.66
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)CCC2)S1	REAL250004727959	0	32	-1.0	-53.32	293.02	3.23	-50.09
CCC(C)OCC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727960	0	34	-1.0	-52.59	314.33	2.55	-50.04
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2(C)C)S1	REAL250004727961	0	31	-1.0	-51.11	285.84	2.66	-48.45
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CCC(CC2)C3)S1	REAL250004727962	0	35	-1.0	-53.65	307.24	3.46	-50.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)COC2)S1	REAL250004727963	0	29	-1.0	-47.34	275.97	-0.22	-47.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC2C)S1	REAL250004727964	0	34	-1.0	-51.66	297.81	3.05	-48.61
CC1=CC=C(S(=O)(=O)[N-]C(=O)COC(C)(C)C)S1	REAL250004727965	0	34	-1.0	-52.80	307.59	2.14	-50.66
C#CCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727966	0	32	-1.0	-49.45	308.99	3.51	-45.94
COCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)S2)CC1	REAL250004727967	0	32	-1.0	-55.06	299.80	1.88	-53.18
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)N=CO2)S1	REAL250004727968	0	27	-1.0	-51.46	271.45	-1.73	-53.19
CC(C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1)=C1CCCC1	REAL250004727969	0	35	-1.0	-54.02	311.53	4.06	-49.96
C#CCOCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727970	0	30	-1.0	-48.36	300.03	1.25	-47.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(C)C2)S1	REAL250004727971	0	34	-1.0	-51.40	302.39	3.16	-48.24
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=[N+]([O-])C=C2)S1	REAL250004727972	0	28	-1.0	-48.94	283.78	1.67	-47.27
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2)S1	REAL250004727973	0	26	-1.0	-46.32	266.26	1.08	-45.24
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727974	0	36	-1.0	-52.23	309.30	2.83	-49.40
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCOCC2)S1	REAL250004727975	0	30	-1.0	-52.29	283.43	0.87	-51.42
CC#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727976	0	32	-1.0	-51.80	309.32	3.69	-48.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCOC2)S1	REAL250004727977	0	32	-1.0	-48.11	292.19	0.46	-47.65
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C=CCCC2)S1	REAL250004727978	0	32	-1.0	-51.25	292.34	3.12	-48.13
COC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)S2)CCC1	REAL250004727979	0	32	-1.0	-51.09	294.10	0.75	-50.34
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727980	0	28	-1.0	-47.52	277.39	-1.65	-49.17
C#CCCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727981	0	35	-1.0	-51.04	330.49	4.29	-46.75
COC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727982	0	34	-1.0	-50.85	313.43	1.28	-49.57
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727983	0	36	-1.0	-49.93	311.29	3.16	-46.77
C=CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)S2)CCC1	REAL250004727984	0	35	-1.0	-51.21	314.21	4.20	-47.01
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727985	0	29	-1.0	-50.76	287.49	2.73	-48.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C)CC2)S1	REAL250004727986	0	31	-1.0	-49.67	289.71	2.69	-46.98
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727987	0	33	-1.0	-49.38	295.17	2.70	-46.68
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)S1	REAL250004727988	0	28	-1.0	-51.89	270.61	2.12	-49.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2=CC=CN2)S1	REAL250004727989	0	30	-1.0	-54.43	293.78	2.06	-52.37
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)S2)=CO1	REAL250004727990	0	28	-1.0	-54.16	281.00	1.78	-52.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=NNC=C2)S1	REAL250004727991	0	28	-1.0	-57.54	277.81	0.10	-57.44
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COC(C)C2)S1	REAL250004727992	0	32	-1.0	-47.93	293.63	0.76	-47.17
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)C(C)C)S1	REAL250004727993	0	30	-1.0	-49.89	285.98	1.97	-47.92
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004727994	0	31	-1.0	-48.76	297.09	2.06	-46.70
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCCCCC2)S1	REAL250004727995	0	35	-1.0	-54.17	307.35	3.86	-50.31
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=COC=C2)S1	REAL250004727996	0	28	-1.0	-51.26	279.46	1.61	-49.65
COC(C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1)C(C)C	REAL250004727997	0	34	-1.0	-51.78	310.18	2.22	-49.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CCCC2)S1	REAL250004727998	0	31	-1.0	-50.28	287.85	2.57	-47.71
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)S1	REAL250004727999	0	28	-1.0	-51.87	270.61	2.12	-49.75
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2C=CCCC2)S1	REAL250004728000	0	35	-1.0	-51.99	310.87	3.83	-48.16
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004728001	0	32	-1.0	-58.37	304.91	2.13	-56.24
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=NC=N2)S1	REAL250004728002	0	26	-1.0	-51.70	267.20	0.97	-50.73
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(F)C2)S1	REAL250004728003	0	31	-1.0	-48.70	288.25	2.62	-46.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CCC2)S1	REAL250004728004	0	28	-1.0	-49.94	271.91	1.99	-47.95
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C(F)F)S1	REAL250004728005	0	28	-1.0	-53.00	283.72	2.40	-50.60
CCCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004728006	0	36	-1.0	-50.23	320.38	3.50	-46.73
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=NN2C)S1	REAL250004728007	0	27	-1.0	-44.46	270.31	-0.19	-44.65
COC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004728008	0	34	-1.0	-52.74	301.26	1.94	-50.80
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NC=CS2)S1	REAL250004728009	0	24	-1.0	-52.81	262.80	-0.01	-52.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C#N)S1	REAL250004728010	0	31	-1.0	-41.88	291.16	2.17	-39.71
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004728011	0	34	-1.0	-50.05	302.17	0.95	-49.10
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)S2)C=CO1	REAL250004728012	0	31	-1.0	-53.83	298.58	2.54	-51.29
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)N(C)C=C2)S1	REAL250004728013	0	32	-1.0	-60.10	300.72	3.03	-57.07
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(F)F)S1	REAL250004728014	0	27	-1.0	-48.53	272.87	1.70	-46.83
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004728015	0	31	-1.0	-53.30	290.13	2.73	-50.57
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2OCCO2)S1	REAL250004728016	0	30	-1.0	-52.40	285.85	0.17	-52.23
COC(C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1)C1CC1	REAL250004728017	0	32	-1.0	-51.69	301.52	2.47	-49.22
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=NC(C)=C2)S1	REAL250004728018	0	30	-1.0	-50.49	293.12	1.89	-48.60
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C(F)F)S1	REAL250004728019	0	30	-1.0	-46.58	288.77	2.06	-44.52
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCOC2)S1	REAL250004728020	0	32	-1.0	-49.67	293.06	0.72	-48.95
CSC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)S2)CC1	REAL250004728021	0	29	-1.0	-51.13	293.19	2.62	-48.51
CCC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004728022	0	36	-1.0	-49.58	317.51	3.38	-46.20
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C2)S1	REAL250004728023	0	34	-1.0	-51.38	305.74	3.06	-48.32
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)C(C)=CO2)S1	REAL250004728024	0	31	-1.0	-55.00	298.00	2.31	-52.69
CC1=CC=C(S(=O)(=O)[N-]C(=O)COC(F)F)S1	REAL250004728025	0	25	-1.0	-49.97	263.03	0.41	-49.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN(C)N=C2)S1	REAL250004728026	0	27	-1.0	-52.59	275.11	-0.90	-53.49
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)OC=C2C)S1	REAL250004728027	0	31	-1.0	-55.49	302.94	2.38	-53.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC=CCC2)S1	REAL250004728028	0	35	-1.0	-50.89	309.10	3.46	-47.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC3CC32)S1	REAL250004728029	0	35	-1.0	-50.24	310.33	3.98	-46.26
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004728030	0	31	-1.0	-51.80	292.01	2.89	-48.91
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2(F)F)S1	REAL250004728031	0	25	-1.0	-49.14	262.24	1.60	-47.54
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC(C)C)S1	REAL250004728032	0	36	-1.0	-49.55	320.77	3.50	-46.05
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NSC=C2)S1	REAL250004728033	0	24	-1.0	-54.99	261.34	0.41	-54.58
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004728034	0	30	-1.0	-54.45	299.30	2.25	-52.20
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004728035	0	31	-1.0	-51.58	289.88	2.74	-48.84
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004728036	0	31	-1.0	-50.15	287.91	2.26	-47.89
CC1=CC=C(S(=O)(=O)[N-]C(=O)CSC2CC2)S1	REAL250004728037	0	29	-1.0	-50.58	293.82	2.81	-47.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)S1	REAL250004728038	0	32	-1.0	-52.16	302.91	3.69	-48.47
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004728039	0	34	-1.0	-50.97	308.30	2.96	-48.01
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004728040	0	31	-1.0	-51.14	286.55	2.89	-48.25
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)(F)F)S1	REAL250004728041	0	30	-1.0	-55.16	286.81	2.11	-53.05
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC#N)S1	REAL250004728042	0	28	-1.0	-52.79	281.04	1.95	-50.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C#N)CC2)S1	REAL250004728043	0	29	-1.0	-57.87	286.70	2.29	-55.58
CCCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004728044	0	34	-1.0	-52.58	309.83	2.20	-50.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2)S1	REAL250004728045	0	28	-1.0	-61.23	280.22	0.71	-60.52
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004728046	0	34	-1.0	-51.72	313.52	3.66	-48.06
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=CS2)S1	REAL250004728047	0	24	-1.0	-50.72	262.50	0.12	-50.60
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC2CC2)S1	REAL250004728048	0	34	-1.0	-49.55	313.34	3.78	-45.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC2C)S1	REAL250004728049	0	31	-1.0	-50.20	291.02	2.88	-47.32
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=N2)S1	REAL250004728050	0	27	-1.0	-55.54	275.72	-0.76	-56.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=CN2C)S1	REAL250004728051	0	28	-1.0	-52.65	275.49	2.57	-50.08
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004728052	0	32	-1.0	-49.49	302.61	2.95	-46.54
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CCOC2)S1	REAL250004728053	0	29	-1.0	-48.40	278.91	-0.02	-48.42
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(CCF)CC2)S1	REAL250004728054	0	31	-1.0	-50.04	298.21	2.78	-47.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C2CC2)S1	REAL250004728055	0	34	-1.0	-51.79	302.67	3.12	-48.67
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC(C)CC2)S1	REAL250004728056	0	35	-1.0	-53.38	312.93	3.89	-49.49
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C)N=N2)S1	REAL250004728057	0	29	-1.0	-56.14	288.87	0.67	-55.47
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C2CCC2)S1	REAL250004728058	0	34	-1.0	-50.74	305.58	3.32	-47.42
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2C)S1	REAL250004728059	0	31	-1.0	-61.57	298.65	1.40	-60.17
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)C=NN2C)S1	REAL250004728060	0	31	-1.0	-48.95	293.67	1.90	-47.05
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])S1	REAL250004728061	0	27	-1.0	-45.71	278.19	1.81	-43.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3C=CC2C3)S1	REAL250004728062	0	33	-1.0	-52.03	295.44	3.42	-48.61
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC3CC3C2)S1	REAL250004728063	0	35	-1.0	-50.99	308.04	3.86	-47.13
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CC3)S1	REAL250004728064	0	29	-1.0	-52.44	281.69	2.92	-49.52
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC2(F)F)S1	REAL250004728065	0	28	-1.0	-50.33	279.85	2.32	-48.01
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)=C2CCC2)S1	REAL250004728066	0	29	-1.0	-51.82	284.19	2.75	-49.07
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC2F)S1	REAL250004728067	0	28	-1.0	-47.30	275.15	2.20	-45.10
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004728068	0	34	-1.0	-49.81	305.67	2.79	-47.02
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3(CCC3)C2)S1	REAL250004728069	0	35	-1.0	-51.39	314.32	3.81	-47.58
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)S2)=N1	REAL250004728070	0	31	-1.0	-61.64	301.52	1.57	-60.07
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CC2)S1	REAL250004728071	0	25	-1.0	-49.64	255.91	1.49	-48.15
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2CCCC2)S1	REAL250004728072	0	35	-1.0	-52.16	317.63	3.93	-48.23
COC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)S2)CC1	REAL250004728073	0	29	-1.0	-51.48	281.43	0.35	-51.13
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(=O)C2)S1	REAL250004728074	0	30	-1.0	-47.92	285.77	1.66	-46.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=NN(C)C=C2)S1	REAL250004728075	0	31	-1.0	-59.59	300.75	1.43	-58.16
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(CF)CCC2)S1	REAL250004728076	0	31	-1.0	-46.95	287.52	2.56	-44.39
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCCC#N)S1	REAL250004728077	0	31	-1.0	-50.20	302.57	2.73	-47.47
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(CF)CC2)S1	REAL250004728078	0	28	-1.0	-54.88	273.12	2.52	-52.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2CCC2)S1	REAL250004728079	0	35	-1.0	-52.65	318.91	4.18	-48.47
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC3)S1	REAL250004728080	0	30	-1.0	-49.25	285.47	0.70	-48.55
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004728081	0	36	-1.0	-51.63	314.87	3.12	-48.51
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3CC3C2)S1	REAL250004728082	0	32	-1.0	-51.06	293.03	3.29	-47.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC3CC32)S1	REAL250004728083	0	35	-1.0	-52.25	307.43	3.79	-48.46
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=C(C)C=CO2)S1	REAL250004728084	0	31	-1.0	-52.54	300.03	2.43	-50.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC2(C)C)S1	REAL250004728085	0	34	-1.0	-52.53	302.18	2.92	-49.61
CC1=CC=C(S(=O)(=O)[N-]C(=O)COCC(F)F)S1	REAL250004728086	0	28	-1.0	-57.32	286.30	1.32	-56.00
CCCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004728087	0	31	-1.0	-51.70	294.89	2.82	-48.88
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC=C2C)S1	REAL250004728088	0	28	-1.0	-54.33	277.95	1.64	-52.69
COCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004728089	0	32	-1.0	-50.29	302.16	0.21	-50.08
COC1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)S2)C1	REAL250004728090	0	32	-1.0	-53.51	298.92	0.91	-52.60
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CF)S1	REAL250004728091	0	27	-1.0	-45.04	265.23	1.45	-43.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2COC(=O)N2)S1	REAL250004728092	0	27	-1.0	-48.52	271.10	-2.74	-51.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)CN2C=NC=C2C)S1	REAL250004728093	0	31	-1.0	-49.94	299.58	3.19	-46.75
CC1=CC=C(S(=O)(=O)[N-]C(=O)CN2C=[NH+]C=C2C)S1	REAL250004728093	1	32	0.0	-45.64	303.02	3.70	-41.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3COC[C@@H]32)S1	REAL250004728094	0	30	-1.0	-51.07	284.90	0.84	-50.23
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)S1	REAL250004728095	0	32	-1.0	-51.16	293.16	3.29	-47.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)S1	REAL250004728096	0	32	-1.0	-50.88	297.81	3.34	-47.54
CC1=CC=C(S(=O)(=O)[N-]C(=O)CN2N=CC=C2C)S1	REAL250004728097	0	31	-1.0	-53.58	300.70	1.56	-52.02
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CON=C2C)S1	REAL250004728098	0	27	-1.0	-47.65	272.84	1.01	-46.64
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)O2)S1	REAL250004728099	0	28	-1.0	-56.14	277.07	1.94	-54.20
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC2CCCC3)S1	REAL250004728100	0	35	-1.0	-53.88	308.31	3.78	-50.10
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004728101	0	34	-1.0	-53.89	307.02	2.12	-51.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C3CC3)C2)S1	REAL250004728102	0	35	-1.0	-51.53	318.64	4.14	-47.39
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C(C)C2C2CC2)S1	REAL250004728103	0	35	-1.0	-52.73	320.95	4.19	-48.54
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC23CC3)S1	REAL250004728104	0	35	-1.0	-53.13	312.36	3.71	-49.42
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=N2)S1	REAL250004728105	0	26	-1.0	-55.93	267.23	0.07	-55.86
COCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004728106	0	29	-1.0	-52.57	285.65	0.32	-52.25
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC(C#N)=C2)S1	REAL250004728107	0	26	-1.0	-46.16	279.91	1.47	-44.69
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NOC=C2C)S1	REAL250004728108	0	27	-1.0	-56.76	272.08	0.86	-55.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2C2CC2C)S1	REAL250004728109	0	35	-1.0	-52.67	318.34	4.15	-48.52
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN(C)N=N2)S1	REAL250004728110	0	26	-1.0	-53.90	270.02	-1.36	-55.26
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)S2)=C1	REAL250004728111	0	28	-1.0	-54.32	280.66	1.65	-52.67
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)N=CN2)S1	REAL250004728112	0	28	-1.0	-51.61	275.48	1.01	-50.60
CCCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004728113	0	36	-1.0	-49.81	315.02	3.97	-45.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C3(CC3)C23CC3)S1	REAL250004728114	0	33	-1.0	-54.02	314.18	4.40	-49.62
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC=CCC2)S1	REAL250004728115	0	35	-1.0	-50.36	306.90	3.71	-46.65
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]2C[C@H]2C2CC2)S1	REAL250004728116	0	35	-1.0	-50.29	323.35	4.46	-45.83
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004728117	0	34	-1.0	-47.82	300.57	2.95	-44.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)COC2CC2)S1	REAL250004728118	0	29	-1.0	-52.73	283.66	1.80	-50.93
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)CO2)S1	REAL250004728119	0	32	-1.0	-53.92	295.53	1.87	-52.05
C=C1CCC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)S2)CC1	REAL250004728120	0	35	-1.0	-50.35	313.25	3.66	-46.69
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C3CC3)CCC2)S1	REAL250004728121	0	35	-1.0	-52.33	308.92	3.90	-48.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)S1	REAL250004728122	0	32	-1.0	-51.94	293.41	3.66	-48.28
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CC[C@H]2C)S1	REAL250004728123	0	35	-1.0	-51.86	311.08	3.54	-48.32
C#CCSCC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004728124	0	27	-1.0	-51.70	289.02	2.52	-49.18
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NC=CC=N2)S1	REAL250004728125	0	26	-1.0	-60.94	267.83	0.36	-60.58
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C3CCC(=O)C32)S1	REAL250004728126	0	31	-1.0	-50.57	287.50	2.22	-48.35
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CON=C2)S1	REAL250004728127	0	27	-1.0	-48.99	273.71	1.05	-47.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)S1	REAL250004728128	0	32	-1.0	-53.81	294.65	3.25	-50.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC=CCC2)S1	REAL250004728129	0	35	-1.0	-50.64	310.79	3.85	-46.79
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)C=CCC2)S1	REAL250004728130	0	32	-1.0	-51.82	294.17	2.97	-48.85
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004728131	0	34	-1.0	-49.50	309.60	3.26	-46.24
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(F)O2)S1	REAL250004728132	0	25	-1.0	-48.34	265.21	1.08	-47.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC=CC2)S1	REAL250004728133	0	32	-1.0	-50.90	293.72	2.97	-47.93
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004728134	0	31	-1.0	-50.90	298.33	-1.02	-51.92
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3CCCC32)S1	REAL250004728135	0	35	-1.0	-52.99	308.10	3.68	-49.31
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2(C)CC2)S1	REAL250004728136	0	34	-1.0	-49.72	308.18	3.36	-46.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC2F)S1	REAL250004728137	0	28	-1.0	-49.82	272.09	2.04	-47.78
COC1(CC(=O)[N-]S(=O)(=O)C2=CC=C(C)S2)CC1	REAL250004728138	0	32	-1.0	-51.61	298.84	0.95	-50.66
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)S1	REAL250004728139	0	28	-1.0	-51.92	277.20	2.26	-49.66
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)CF)S1	REAL250004728140	0	30	-1.0	-45.22	284.14	1.95	-43.27
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC=CCO2)S1	REAL250004728141	0	30	-1.0	-53.15	284.79	1.93	-51.22
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC(F)C2)S1	REAL250004728142	0	31	-1.0	-52.33	293.23	2.81	-49.52
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004728143	0	34	-1.0	-49.58	316.13	3.44	-46.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)S1	REAL250004728144	0	26	-1.0	-46.03	270.25	1.87	-44.16
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-])S1	REAL250004728145	0	29	-1.0	-51.18	289.31	1.84	-49.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)S1	REAL250004728146	0	26	-1.0	-58.49	266.21	1.75	-56.74
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004728147	0	31	-1.0	-49.22	294.67	2.66	-46.56
CCC(C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1)C(C)C	REAL250004728148	0	36	-1.0	-48.72	309.13	3.82	-44.90
CC(=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1)C(C)C	REAL250004728149	0	34	-1.0	-51.78	306.70	3.23	-48.55
CC(C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1)=C1CC1	REAL250004728150	0	29	-1.0	-53.67	283.61	2.99	-50.68
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(F)C2)S1	REAL250004728151	0	28	-1.0	-51.29	272.10	2.05	-49.24
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004728152	0	27	-1.0	-48.39	266.68	1.48	-46.91
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC(C)C2)S1	REAL250004728153	0	34	-1.0	-52.57	299.44	2.93	-49.64
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004728154	0	32	-1.0	-59.66	303.47	2.29	-57.37
C#CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)S2)CCCC1	REAL250004728155	0	33	-1.0	-52.84	306.91	3.47	-49.37
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC(C#N)C2)S1	REAL250004728156	0	32	-1.0	-46.47	305.13	2.85	-43.62
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CC=NN2C)S1	REAL250004728157	0	31	-1.0	-50.82	298.99	1.17	-49.65
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)OCC2)S1	REAL250004728158	0	30	-1.0	-51.68	283.38	1.34	-50.34
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004728159	0	32	-1.0	-54.95	301.37	3.88	-51.07
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(N)=O)S1	REAL250004728160	0	28	-1.0	-50.48	276.39	-2.50	-52.98
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2F)S1	REAL250004728161	0	25	-1.0	-46.69	256.04	1.55	-45.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)CN2N=CN=N2)S1	REAL250004728162	0	26	-1.0	-50.72	269.04	-0.17	-50.89
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004728163	0	34	-1.0	-49.64	312.42	3.44	-46.20
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2CC2)S1	REAL250004728164	0	29	-1.0	-52.08	284.28	2.85	-49.23
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)CC2CC2)S1	REAL250004728165	0	31	-1.0	-48.47	298.59	3.03	-45.44
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COC(=O)N2)S1	REAL250004728166	0	27	-1.0	-48.62	271.16	-2.75	-51.37
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2COC(=O)N2)S1	REAL250004728167	0	27	-1.0	-48.52	271.10	-2.74	-51.26
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004728168	0	32	-1.0	-53.22	300.07	3.56	-49.66
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCOC2CC2)S1	REAL250004728169	0	32	-1.0	-47.69	304.61	1.48	-46.21
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC(F)C2)S1	REAL250004728170	0	31	-1.0	-47.77	291.44	2.60	-45.17
CCSC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004728171	0	31	-1.0	-52.00	301.69	2.56	-49.44
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C(F)F)S1	REAL250004728172	0	30	-1.0	-48.43	288.35	2.26	-46.17
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)S1	REAL250004728173	0	28	-1.0	-51.89	270.61	2.12	-49.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)CC(C)C)S1	REAL250004728174	0	33	-1.0	-48.49	303.63	2.72	-45.77
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004728175	0	28	-1.0	-47.62	290.05	2.52	-45.10
CCC(CC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1)OC	REAL250004728176	0	34	-1.0	-51.01	307.42	1.94	-49.07
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C(C)C)S1	REAL250004728177	0	34	-1.0	-52.16	311.07	3.44	-48.72
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C2)CO3)S1	REAL250004728178	0	30	-1.0	-54.46	282.87	0.60	-53.86
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)S1	REAL250004728179	0	32	-1.0	-50.47	292.69	3.10	-47.37
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC(=O)C2)S1	REAL250004728180	0	30	-1.0	-50.20	289.36	1.82	-48.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CN=CN=C2)S1	REAL250004728181	0	29	-1.0	-48.77	288.36	1.66	-47.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)CC#N)S1	REAL250004728182	0	31	-1.0	-43.27	296.15	2.06	-41.21
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)(F)C2)S1	REAL250004728183	0	31	-1.0	-47.94	292.95	2.64	-45.30
CCSCC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004728184	0	28	-1.0	-50.60	283.24	1.99	-48.61
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(C)O2)S1	REAL250004728185	0	32	-1.0	-54.64	296.06	2.06	-52.58
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C#N)CC2(C)C)S1	REAL250004728186	0	32	-1.0	-47.76	304.58	2.87	-44.89
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]2CC=CCC2)S1	REAL250004728187	0	35	-1.0	-50.59	310.58	3.86	-46.73
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC=C(C)CC2)S1	REAL250004728188	0	35	-1.0	-50.70	313.32	3.72	-46.98
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC23CC(C2)C3)S1	REAL250004728189	0	32	-1.0	-51.21	292.96	3.38	-47.83
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004728190	0	32	-1.0	-52.18	308.57	3.48	-48.70
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC=CC2)S1	REAL250004728191	0	32	-1.0	-50.52	294.76	3.19	-47.33
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCCCF)S1	REAL250004728192	0	33	-1.0	-50.46	309.80	3.13	-47.33
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(=O)CO2)S1	REAL250004728193	0	28	-1.0	-50.92	277.62	0.30	-50.62
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](F)C3)S1	REAL250004728194	0	29	-1.0	-54.75	284.29	2.75	-52.00
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC3CC3C2)S1	REAL250004728195	0	35	-1.0	-50.53	312.25	4.06	-46.47
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCCOC2)S1	REAL250004728196	0	30	-1.0	-51.86	283.41	0.87	-50.99
C=CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)S2)CCC1	REAL250004728197	0	32	-1.0	-52.90	293.76	3.25	-49.65
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H](C)C3)S1	REAL250004728198	0	32	-1.0	-53.31	297.35	3.25	-50.06
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COC(=O)O2)S1	REAL250004728199	0	26	-1.0	-49.93	267.33	1.11	-48.82
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004728200	0	28	-1.0	-52.34	271.66	0.75	-51.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)S1	REAL250004728201	0	32	-1.0	-51.58	291.71	3.20	-48.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC=N2)S1	REAL250004728202	0	30	-1.0	-58.17	293.69	1.83	-56.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN(C)C(C)=C2)S1	REAL250004728203	0	31	-1.0	-61.93	299.53	1.19	-60.74
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC3(CC3)C2)S1	REAL250004728204	0	35	-1.0	-50.55	318.99	4.12	-46.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)S1	REAL250004728205	0	25	-1.0	-49.77	260.73	1.66	-48.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)S1	REAL250004728206	0	25	-1.0	-49.63	260.72	1.65	-47.98
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](C)C3)S1	REAL250004728207	0	32	-1.0	-53.85	298.69	3.29	-50.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)O2)S1	REAL250004728208	0	28	-1.0	-55.58	277.09	2.01	-53.57
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)C2CCC2)S1	REAL250004728209	0	31	-1.0	-49.26	290.97	2.73	-46.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C2)OC3)S1	REAL250004728210	0	30	-1.0	-49.34	282.99	0.45	-48.89
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)S1	REAL250004728211	0	31	-1.0	-50.71	279.43	2.62	-48.09
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCO[C@H]2C)S1	REAL250004728212	0	32	-1.0	-52.60	290.90	0.61	-51.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C(F)F)S1	REAL250004728213	0	28	-1.0	-56.85	272.38	2.38	-54.47
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C#N)CC(=O)C2)S1	REAL250004728214	0	28	-1.0	-43.39	287.56	1.20	-42.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)C=CCCC2)S1	REAL250004728215	0	35	-1.0	-52.26	308.96	3.51	-48.75
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C3CCC3)CC2)S1	REAL250004728216	0	35	-1.0	-53.66	311.37	3.93	-49.73
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)F)S1	REAL250004728217	0	33	-1.0	-49.53	304.22	2.76	-46.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)CN2C=NC=N2)S1	REAL250004728218	0	27	-1.0	-54.84	273.74	2.53	-52.31
C#CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004728219	0	27	-1.0	-53.69	279.07	1.54	-52.15
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004728220	0	27	-1.0	-53.08	272.12	2.61	-50.47
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)S1	REAL250004728221	0	26	-1.0	-48.98	263.19	-2.97	-51.95
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C3C4CC2CC43)S1	REAL250004728222	0	33	-1.0	-53.43	296.30	3.60	-49.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2CCC2)S1	REAL250004728223	0	32	-1.0	-52.08	300.72	3.38	-48.70
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN(C)C(C)=C2)S1	REAL250004728224	0	32	-1.0	-61.49	304.71	3.04	-58.45
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=C(C)O2)S1	REAL250004728225	0	27	-1.0	-51.53	275.48	-1.60	-53.13
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1CCOCC1	REAL250004728226	0	36	-1.0	-49.80	310.04	2.17	-47.63
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1=CC=CN=C1	REAL250004728227	0	31	-1.0	-50.62	289.42	2.67	-47.95
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1=CC=CO1	REAL250004728228	0	29	-1.0	-53.12	276.87	2.33	-50.79
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1CC1	REAL250004728229	0	29	-1.0	-50.05	267.33	2.83	-47.22
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1=CC=CC=C1	REAL250004728230	0	32	-1.0	-53.77	294.45	4.44	-49.33
CC(C)CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728231	0	34	-1.0	-48.34	295.04	3.42	-44.92
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1CCCCC1	REAL250004728232	0	38	-1.0	-50.25	318.99	4.59	-45.66
CCCCCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728233	0	37	-1.0	-48.48	321.31	4.37	-44.11
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1=CSC=C1	REAL250004728234	0	29	-1.0	-52.56	285.61	3.29	-49.27
CC1=C(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)C=CO1	REAL250004728235	0	32	-1.0	-52.42	295.19	3.14	-49.28
O=C(CC1C=CCC1)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728236	0	36	-1.0	-50.73	312.18	4.58	-46.15
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1=COC=C1	REAL250004728237	0	29	-1.0	-53.22	277.18	2.33	-50.89
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1CCC1	REAL250004728238	0	32	-1.0	-50.12	283.54	3.33	-46.79
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1CCCC1	REAL250004728239	0	35	-1.0	-50.18	299.87	3.92	-46.26
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1=CC=CS1	REAL250004728240	0	29	-1.0	-51.68	285.63	3.37	-48.31
CC(C)(C)CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728241	0	37	-1.0	-47.30	310.00	3.93	-43.37
CCOCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728242	0	32	-1.0	-51.03	291.39	2.39	-48.64
CC(C)=CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728243	0	32	-1.0	-50.91	286.29	3.36	-47.55
CC(C)CCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728244	0	37	-1.0	-48.75	317.37	4.11	-44.64
CN1C=C(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)C=N1	REAL250004728245	0	32	-1.0	-52.32	298.85	2.11	-50.21
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1CC=CCC1	REAL250004728246	0	36	-1.0	-49.65	310.83	4.48	-45.17
N#CCSCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728247	0	30	-1.0	-51.44	300.69	3.11	-48.33
CN1C=CC=C1C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728248	0	33	-1.0	-53.70	298.52	4.28	-49.42
COC(=O)NCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728249	0	33	-1.0	-45.00	306.31	-0.86	-45.86
CSC(C)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728250	0	32	-1.0	-50.68	298.32	3.06	-47.62
CCSCCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728251	0	35	-1.0	-46.63	323.01	4.17	-42.46
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1COCCO1	REAL250004728252	0	34	-1.0	-50.17	301.93	1.43	-48.74
COCCCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728253	0	35	-1.0	-50.12	311.98	1.88	-48.24
CCOC(C)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728254	0	35	-1.0	-51.65	311.61	3.09	-48.56
CCOCCCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728255	0	38	-1.0	-50.00	333.84	2.85	-47.15
CC(C)OCCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728256	0	38	-1.0	-46.99	332.61	2.83	-44.16
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728257	0	33	-1.0	-58.24	299.80	2.90	-55.34
O=C(COCC1CC1)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728258	0	36	-1.0	-51.44	323.06	3.98	-47.46
O=C(CC1CCCC1)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728259	0	38	-1.0	-49.56	320.01	4.68	-44.88
CC1CC1C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728260	0	32	-1.0	-50.73	288.70	3.50	-47.23
CCC(CC)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728261	0	37	-1.0	-48.79	311.61	4.58	-44.21
CCCCCCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728262	0	40	-1.0	-48.33	342.80	5.15	-43.18
CC(=O)NCCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728263	0	35	-1.0	-55.60	317.62	0.36	-55.24
O=C(CC1CCCO1)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728264	0	36	-1.0	-54.62	312.91	3.11	-51.51
CCOC1CC1C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728265	0	36	-1.0	-48.62	322.89	2.73	-45.89
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728266	0	35	-1.0	-47.32	316.03	0.56	-46.76
CC1=CC=C(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)O1	REAL250004728267	0	32	-1.0	-53.92	298.78	3.16	-50.76
C=CCSCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728268	0	33	-1.0	-49.60	314.15	3.93	-45.67
CC1=C(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)OC=C1	REAL250004728269	0	32	-1.0	-53.70	294.75	3.02	-50.68
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728270	0	35	-1.0	-49.46	312.88	2.03	-47.43
CC(C)SCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728271	0	35	-1.0	-50.04	319.61	4.00	-46.04
CSCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728272	0	29	-1.0	-49.36	279.87	2.48	-46.88
CCC(C)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728273	0	34	-1.0	-49.31	295.49	3.35	-45.96
CSCCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728274	0	32	-1.0	-46.53	301.54	3.28	-43.25
CC(C)(C)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728275	0	34	-1.0	-49.61	297.24	3.24	-46.37
CC(C)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728276	0	31	-1.0	-48.74	277.36	2.71	-46.03
CCCCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728277	0	34	-1.0	-48.67	299.81	3.59	-45.08
CCCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728278	0	31	-1.0	-48.45	278.31	2.81	-45.64
O=C(CC1CC1)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728279	0	32	-1.0	-49.08	287.74	3.59	-45.49
CCCSCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728280	0	35	-1.0	-49.39	322.84	4.17	-45.22
CC(=CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1)C1CC1	REAL250004728281	0	36	-1.0	-50.94	314.40	4.79	-46.15
O=C(C=C1CCCC1)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728282	0	36	-1.0	-52.62	312.24	4.66	-47.96
COC(C)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728283	0	32	-1.0	-51.17	289.51	2.18	-48.99
CCOC(CC)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728284	0	38	-1.0	-50.86	332.64	3.96	-46.90
CCCC(C)=CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728285	0	38	-1.0	-50.36	329.48	4.90	-45.46
COC(C)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728286	0	32	-1.0	-51.17	289.51	2.18	-48.99
CC(CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1)C1CC1	REAL250004728287	0	38	-1.0	-48.48	324.70	4.87	-43.61
CC(C)OCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728288	0	35	-1.0	-51.31	311.66	3.13	-48.18
C=CCCOCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728289	0	36	-1.0	-50.50	325.70	3.76	-46.74
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1CNC(=O)C1	REAL250004728290	0	33	-1.0	-45.68	297.35	-0.37	-46.05
CCCOCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728291	0	35	-1.0	-50.85	312.89	3.19	-47.66
COCCCCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728292	0	38	-1.0	-48.04	333.48	2.66	-45.38
CCC(OC)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728293	0	35	-1.0	-50.22	311.08	2.96	-47.26
CN1N=CC=C1C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728294	0	32	-1.0	-47.71	293.38	2.59	-45.12
CCC(C)(C)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728295	0	37	-1.0	-50.47	311.47	3.73	-46.74
COC(C)CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728296	0	35	-1.0	-50.61	309.62	2.67	-47.94
CCCC(C)CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728297	0	40	-1.0	-48.30	334.76	4.84	-43.46
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1CCCOC1	REAL250004728298	0	36	-1.0	-47.87	309.99	2.19	-45.68
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1=CSC=N1	REAL250004728299	0	28	-1.0	-55.76	280.15	1.24	-54.52
CCC=C(C)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728300	0	35	-1.0	-51.91	307.82	4.23	-47.68
CC1=C(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)N=CO1	REAL250004728301	0	31	-1.0	-54.56	289.68	-0.33	-54.89
CC1(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)CCCC1	REAL250004728302	0	38	-1.0	-51.25	319.20	4.44	-46.81
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1=COC=N1	REAL250004728303	0	28	-1.0	-54.36	271.69	-1.15	-55.51
COCC(C)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728304	0	35	-1.0	-46.84	310.19	1.81	-45.03
C=CCOCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728305	0	33	-1.0	-51.18	304.29	2.97	-48.21
CCCCOCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728306	0	38	-1.0	-50.69	334.38	3.97	-46.72
CSCC(C)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728307	0	35	-1.0	-46.90	319.95	3.84	-43.06
C=CCCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728308	0	32	-1.0	-48.23	291.12	3.37	-44.86
O=C(CCC1CC1)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728309	0	35	-1.0	-48.63	309.93	4.38	-44.25
CC(C)C(C)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728310	0	37	-1.0	-48.82	311.38	3.90	-44.92
CC(C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1)C(C)(C)C	REAL250004728311	0	40	-1.0	-48.08	323.28	4.27	-43.81
COC(C)(C)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728312	0	35	-1.0	-52.58	303.26	2.57	-50.01
CCCC(C)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728313	0	37	-1.0	-49.48	316.98	4.10	-45.38
CC(C)(C)CCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728314	0	40	-1.0	-48.97	333.54	4.50	-44.47
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1CC=CC1	REAL250004728315	0	33	-1.0	-49.47	292.35	3.82	-45.65
O=C(CC1CCOC1)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728316	0	36	-1.0	-48.82	311.03	2.10	-46.72
O=C(CC1CCC1)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728317	0	35	-1.0	-49.50	304.73	4.11	-45.39
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728318	0	40	-1.0	-47.42	324.23	4.42	-43.00
CCC=CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728319	0	32	-1.0	-50.92	291.49	3.41	-47.51
CCC1(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)CC1	REAL250004728320	0	35	-1.0	-51.98	309.66	4.02	-47.96
O=C(CCC1CCC1)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728321	0	38	-1.0	-48.85	326.54	4.89	-43.96
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1=COCC1	REAL250004728322	0	31	-1.0	-51.20	284.57	1.91	-49.29
CC(C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1)C1CC1	REAL250004728323	0	35	-1.0	-49.07	307.30	4.17	-44.90
CCC1(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)CCC1	REAL250004728324	0	38	-1.0	-52.26	320.55	4.35	-47.91
CCOCCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728325	0	35	-1.0	-46.65	312.34	2.08	-44.57
CC1(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)CCC1	REAL250004728326	0	35	-1.0	-51.20	302.17	3.85	-47.35
C=CCCCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728327	0	35	-1.0	-48.53	312.62	4.15	-44.38
CCCC1(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)CC1	REAL250004728328	0	38	-1.0	-52.48	331.21	4.78	-47.70
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1=CCCC1	REAL250004728329	0	33	-1.0	-52.77	294.85	3.93	-48.84
CN1C=CC(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)=C1	REAL250004728330	0	33	-1.0	-58.54	303.62	3.95	-54.59
O=C(C=C1CCC1)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728331	0	33	-1.0	-52.57	295.98	4.05	-48.52
CC1(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)CCCO1	REAL250004728332	0	36	-1.0	-52.85	311.52	2.20	-50.65
CCC1(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)COC1	REAL250004728333	0	36	-1.0	-51.61	312.02	1.96	-49.65
COCC(C)CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728334	0	38	-1.0	-49.40	327.98	2.53	-46.87
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728335	0	38	-1.0	-50.51	321.01	4.69	-45.82
CC=C(C)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728336	0	32	-1.0	-52.04	287.24	3.41	-48.63
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1CC12CCC2	REAL250004728337	0	36	-1.0	-51.56	314.64	4.77	-46.79
CCC(CC)CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728338	0	40	-1.0	-49.19	327.40	4.59	-44.60
CCC(=CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1)CC	REAL250004728339	0	38	-1.0	-50.46	326.58	4.84	-45.62
CC(C)C1(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)CC1	REAL250004728340	0	38	-1.0	-52.54	322.66	4.40	-48.14
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1CCSC1	REAL250004728341	0	33	-1.0	-45.44	301.59	3.63	-41.81
CC1CC(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)C1	REAL250004728342	0	35	-1.0	-50.37	304.54	3.98	-46.39
CC1(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)CC1	REAL250004728343	0	32	-1.0	-50.82	287.03	3.50	-47.32
CSC=CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728344	0	30	-1.0	-50.01	292.47	2.96	-47.05
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728345	0	35	-1.0	-50.24	303.93	4.04	-46.20
COCC(C)(C)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728346	0	38	-1.0	-47.46	328.85	2.44	-45.02
O=C(CC1=CC=CO1)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728347	0	32	-1.0	-50.85	297.57	3.16	-47.69
CSC(C)CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728348	0	35	-1.0	-51.07	317.37	3.86	-47.21
CCC(SC)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728349	0	35	-1.0	-47.24	318.70	3.91	-43.33
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1CCCCO1	REAL250004728350	0	36	-1.0	-52.83	311.07	3.43	-49.40
CC1=C(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)CCC1	REAL250004728351	0	36	-1.0	-53.13	313.08	4.64	-48.49
CCC(C)OCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728352	0	38	-1.0	-51.62	332.43	3.94	-47.68
CC1(C)CC1C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728353	0	35	-1.0	-50.24	303.93	4.04	-46.20
CC1(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)COC1	REAL250004728354	0	33	-1.0	-51.82	293.78	1.15	-50.67
CC1CCCC1C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728355	0	38	-1.0	-51.15	320.61	4.54	-46.61
CC(C)(C)OCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728356	0	38	-1.0	-51.88	325.69	3.52	-48.36
C#CCCCCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728357	0	36	-1.0	-48.50	327.09	4.89	-43.61
COCC1(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)CC1	REAL250004728358	0	36	-1.0	-54.21	317.88	3.26	-50.95
CC1=C(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)OC=N1	REAL250004728359	0	31	-1.0	-50.30	289.55	-0.35	-50.65
C#CCOCCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728360	0	34	-1.0	-47.45	318.12	2.63	-44.82
CC1CCC(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)C1	REAL250004728361	0	38	-1.0	-50.33	321.50	4.55	-45.78
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1=CN=CN=C1	REAL250004728362	0	30	-1.0	-45.41	284.36	2.46	-42.95
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728363	0	40	-1.0	-51.40	327.40	4.21	-47.19
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1=CCOCC1	REAL250004728364	0	34	-1.0	-51.43	301.52	2.24	-49.19
CC#CCCCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728365	0	36	-1.0	-50.89	327.42	5.07	-45.82
CC1(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)CCOC1	REAL250004728366	0	36	-1.0	-47.33	310.28	1.84	-45.49
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1C=CCCC1	REAL250004728367	0	36	-1.0	-50.33	310.43	4.49	-45.84
COC1(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)CCC1	REAL250004728368	0	36	-1.0	-50.24	311.41	2.28	-47.96
CC(=O)NCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728369	0	32	-1.0	-46.76	295.47	-0.26	-47.02
COC(C)CCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728370	0	38	-1.0	-49.98	331.52	2.66	-47.32
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728371	0	40	-1.0	-48.94	329.40	4.53	-44.41
C#CCCCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728372	0	33	-1.0	-50.04	305.59	4.11	-45.93
CC1(CC(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)CC1	REAL250004728373	0	35	-1.0	-48.90	307.74	4.09	-44.81
CCC(C)CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728374	0	37	-1.0	-48.47	313.27	4.08	-44.39
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728375	0	32	-1.0	-50.72	288.71	3.50	-47.22
CC1=CC(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)=CO1	REAL250004728376	0	32	-1.0	-53.41	299.09	3.16	-50.25
O=C(CC1=NNC=C1)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728377	0	32	-1.0	-56.51	295.91	1.48	-55.03
CC1CC(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)CO1	REAL250004728378	0	36	-1.0	-49.79	311.98	2.16	-47.63
CC(C)C(F)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728379	0	34	-1.0	-46.66	299.29	3.45	-43.21
O=C(CC1=COC=C1)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728380	0	32	-1.0	-50.24	297.56	2.99	-47.25
COC(C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1)C(C)C	REAL250004728381	0	38	-1.0	-49.89	325.87	4.14	-45.75
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1(F)CCCC1	REAL250004728382	0	35	-1.0	-49.12	306.79	3.95	-45.17
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728383	0	32	-1.0	-50.75	288.70	3.50	-47.25
CC(=O)CCCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728384	0	36	-1.0	-57.31	322.90	3.51	-53.80
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1=CC=NC=N1	REAL250004728385	0	30	-1.0	-50.70	285.28	2.34	-48.36
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1CCC(F)C1	REAL250004728386	0	35	-1.0	-47.66	306.87	4.02	-43.64
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1(F)CCC1	REAL250004728387	0	32	-1.0	-48.78	289.96	3.37	-45.41
CCCCC(C)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728388	0	40	-1.0	-49.33	338.48	4.88	-44.45
CN1N=NC=C1C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728389	0	31	-1.0	-43.69	288.40	1.18	-42.51
COC(C)(C)CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728390	0	38	-1.0	-51.91	319.36	3.32	-48.59
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1=NC=CS1	REAL250004728391	0	28	-1.0	-51.98	280.89	1.37	-50.61
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728392	0	35	-1.0	-41.07	309.29	3.55	-37.52
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728393	0	38	-1.0	-49.14	319.84	2.29	-46.85
O=C(CCC(F)F)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728394	0	31	-1.0	-47.68	290.97	3.08	-44.60
CC=C(CC)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728395	0	35	-1.0	-52.39	308.22	4.10	-48.29
O=C(CC1OCCO1)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728396	0	34	-1.0	-51.56	303.94	1.55	-50.01
COC(C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1)C1CC1	REAL250004728397	0	36	-1.0	-51.51	321.93	3.68	-47.83
O=C(C[C@H]1CCOC1)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728398	0	36	-1.0	-49.05	311.31	2.17	-46.88
CSC1(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)CC1	REAL250004728399	0	33	-1.0	-49.54	311.79	3.90	-45.64
CCC(C)CCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728400	0	40	-1.0	-48.72	335.60	4.76	-43.96
CC1(C)CC(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)C1	REAL250004728401	0	38	-1.0	-50.52	318.63	4.32	-46.20
O=C(COC(F)F)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728402	0	29	-1.0	-48.96	281.13	1.79	-47.17
CN1N=CC(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)=N1	REAL250004728403	0	31	-1.0	-51.72	293.19	0.46	-51.26
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728404	0	35	-1.0	-50.87	310.11	4.27	-46.60
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1CC1(F)F	REAL250004728405	0	29	-1.0	-48.15	280.33	2.98	-45.17
CC(C)CCCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728406	0	40	-1.0	-48.71	338.87	4.88	-43.83
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1=NSC=C1	REAL250004728407	0	28	-1.0	-54.10	279.43	1.78	-52.32
C#CCOC(C)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728408	0	34	-1.0	-53.52	317.40	3.63	-49.89
CCC(C)=CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728409	0	35	-1.0	-50.58	307.98	4.12	-46.46
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728410	0	35	-1.0	-49.38	306.00	3.64	-45.74
O=C(CSC1CC1)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728411	0	33	-1.0	-49.77	311.92	4.19	-45.58
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)[C@H]1C[C@@H]1C1CC1	REAL250004728412	0	36	-1.0	-51.11	321.01	5.08	-46.03
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728413	0	38	-1.0	-50.04	326.40	4.34	-45.70
CCC1CC1C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728414	0	35	-1.0	-50.23	304.64	4.27	-45.96
N#CCCCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728415	0	32	-1.0	-52.09	299.16	3.33	-48.76
N#CC1(CC(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)CC1	REAL250004728416	0	33	-1.0	-56.87	304.80	3.67	-53.20
CCCC(OC)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728417	0	38	-1.0	-50.32	332.58	3.74	-46.58
CN1C=CC(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)=N1	REAL250004728418	0	32	-1.0	-60.23	298.30	2.09	-58.14
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728419	0	38	-1.0	-50.74	331.62	5.05	-45.69
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1=CN=CS1	REAL250004728420	0	28	-1.0	-49.82	280.59	1.50	-48.32
O=C(CCCC1CC1)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728421	0	38	-1.0	-48.65	331.42	5.16	-43.49
CC1CC1CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728422	0	35	-1.0	-49.29	309.13	4.26	-45.03
CN1C=C(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)N=N1	REAL250004728423	0	31	-1.0	-54.78	293.81	0.61	-54.17
CN1C=NC=C1C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728424	0	32	-1.0	-51.66	293.58	3.95	-47.71
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728425	0	36	-1.0	-48.56	320.70	4.33	-44.23
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1(F)CCOC1	REAL250004728426	0	33	-1.0	-47.37	297.00	1.36	-46.01
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1(CCF)CC1	REAL250004728427	0	35	-1.0	-49.13	316.30	4.15	-44.98
CC(C)(C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1)C1CC1	REAL250004728428	0	38	-1.0	-50.96	320.77	4.50	-46.46
CC(C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1)C1CCC1	REAL250004728429	0	38	-1.0	-50.27	324.01	4.64	-45.63
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004728430	0	31	-1.0	-44.68	296.28	3.19	-41.49
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1CC12CC2	REAL250004728431	0	33	-1.0	-51.33	299.78	4.30	-47.03
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C(F)=C1CCC1	REAL250004728432	0	33	-1.0	-50.79	302.29	4.12	-46.67
CC1(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)CC1F	REAL250004728433	0	32	-1.0	-54.84	291.72	3.60	-51.24
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728434	0	38	-1.0	-49.01	322.35	4.20	-44.81
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1(F)CC1	REAL250004728435	0	29	-1.0	-48.44	273.99	2.88	-45.56
COC1(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)CC1	REAL250004728436	0	33	-1.0	-49.20	297.50	2.08	-47.12
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1CCC(=O)C1	REAL250004728437	0	34	-1.0	-47.12	303.83	3.03	-44.09
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1(CF)CCC1	REAL250004728438	0	35	-1.0	-46.12	307.34	3.95	-42.17
N#CCCCCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728439	0	35	-1.0	-49.27	320.66	4.11	-45.16
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1(CF)CC1	REAL250004728440	0	32	-1.0	-46.58	291.75	3.58	-43.00
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)[C@]12C[C@H]1COC2	REAL250004728441	0	34	-1.0	-52.04	303.59	2.03	-50.01
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728442	0	40	-1.0	-50.64	332.97	4.50	-46.14
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1CC2CC2C1	REAL250004728443	0	36	-1.0	-49.74	309.23	4.59	-45.15
CC1(C)CCC1C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728444	0	38	-1.0	-51.56	320.24	4.29	-47.27
CCCC=CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728445	0	35	-1.0	-50.67	312.98	4.19	-46.48
CC1=COC=C1C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728446	0	32	-1.0	-53.25	296.04	3.02	-50.23
COCC(OC)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728447	0	36	-1.0	-49.45	320.26	1.59	-47.86
COC1CC(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)C1	REAL250004728448	0	36	-1.0	-49.60	316.91	2.32	-47.28
CC(CF)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728449	0	31	-1.0	-44.10	283.34	2.83	-41.27
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)[C@@H]1COC(=O)N1	REAL250004728450	0	31	-1.0	-47.65	289.24	-1.36	-49.01
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)[C@H]1[C@@H]2COC[C@@H]21	REAL250004728451	0	34	-1.0	-49.35	303.32	2.17	-47.18
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)[C@H]1C[C@H]2C[C@H]2C1	REAL250004728452	0	36	-1.0	-50.18	311.07	4.67	-45.51
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1CC2(CC2)C1	REAL250004728453	0	36	-1.0	-49.96	315.90	4.72	-45.24
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728454	0	31	-1.0	-46.72	290.93	2.39	-44.33
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)[C@H]1CCC(=O)O1	REAL250004728455	0	32	-1.0	-50.37	295.13	3.32	-47.05
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728456	0	38	-1.0	-52.99	325.11	3.50	-49.49
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1=CC=CN=N1	REAL250004728457	0	30	-1.0	-54.96	285.32	1.45	-53.51
COCC=CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728458	0	33	-1.0	-51.71	303.75	1.69	-50.02
CC1=CON=C1C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004728459	0	31	-1.0	-55.63	290.17	2.24	-53.39
CN1N=NC(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)=N1	REAL250004728460	0	30	-1.0	-53.08	288.11	0.02	-53.06
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C#N)CCOC1	REAL250004730044	0	33	-1.0	-54.67	296.51	0.94	-53.73
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004730045	0	33	-1.0	-57.96	296.62	3.60	-54.36
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730046	0	29	-1.0	-54.17	281.68	-1.15	-55.32
COC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730047	0	35	-1.0	-56.97	317.71	1.76	-55.21
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730048	0	37	-1.0	-56.15	315.58	3.64	-52.51
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730049	0	30	-1.0	-57.28	291.76	3.22	-54.06
CC1(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2C#N)CC1	REAL250004730050	0	32	-1.0	-56.13	294.01	3.19	-52.94
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730051	0	34	-1.0	-55.71	299.46	3.19	-52.52
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730052	0	29	-1.0	-58.43	274.91	2.62	-55.81
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C#N)=CO1	REAL250004730053	0	29	-1.0	-61.12	285.31	2.27	-58.85
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004730054	0	29	-1.0	-64.51	282.08	0.59	-63.92
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C#N)CO1	REAL250004730055	0	33	-1.0	-54.60	297.92	1.24	-53.36
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730056	0	31	-1.0	-56.99	290.28	2.46	-54.53
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004730057	0	29	-1.0	-57.42	283.75	2.10	-55.32
COC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N)C(C)C	REAL250004730058	0	35	-1.0	-57.72	306.89	2.89	-54.83
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(F)CCCC1	REAL250004730059	0	32	-1.0	-57.64	292.13	3.06	-54.58
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730060	0	29	-1.0	-58.34	274.89	2.61	-55.73
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730061	0	33	-1.0	-64.77	309.08	2.62	-62.15
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004730062	0	27	-1.0	-58.41	271.48	1.45	-56.96
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC(F)C1	REAL250004730063	0	32	-1.0	-55.40	292.54	3.11	-52.29
CCCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730064	0	37	-1.0	-56.60	324.67	3.99	-52.61
CN1N=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730065	0	28	-1.0	-51.06	274.59	0.29	-50.77
COC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730066	0	35	-1.0	-59.43	305.58	2.43	-57.00
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=NC=CS1	REAL250004730067	0	25	-1.0	-59.97	267.08	0.48	-59.49
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730068	0	32	-1.0	-47.60	295.49	2.66	-44.94
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004730069	0	28	-1.0	-54.22	277.16	2.19	-52.03
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730070	0	32	-1.0	-59.80	294.41	3.22	-56.58
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004730071	0	31	-1.0	-59.18	290.13	0.66	-58.52
COC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N)C1CC1	REAL250004730072	0	33	-1.0	-59.05	308.09	2.80	-56.25
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCOC1	REAL250004730073	0	33	-1.0	-56.54	297.52	1.29	-55.25
CCC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730074	0	37	-1.0	-56.20	321.79	3.87	-52.33
CC1(C)CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C#N)C1	REAL250004730075	0	35	-1.0	-57.58	304.69	3.37	-54.21
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)COC(F)F	REAL250004730076	0	26	-1.0	-56.65	267.32	0.89	-55.76
CN1N=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C#N)=N1	REAL250004730077	0	28	-1.0	-59.51	279.39	-0.41	-59.92
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730078	0	32	-1.0	-58.54	296.29	3.38	-55.16
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004730079	0	26	-1.0	-54.96	266.51	2.09	-52.87
CC(C)CCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730080	0	37	-1.0	-56.15	325.04	3.99	-52.16
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=NSC=C1	REAL250004730081	0	25	-1.0	-61.98	265.62	0.89	-61.09
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730082	0	31	-1.0	-60.97	303.56	2.75	-58.22
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730083	0	32	-1.0	-58.33	294.03	3.24	-55.09
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730084	0	32	-1.0	-56.70	292.19	2.76	-53.94
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004730085	0	30	-1.0	-57.38	298.11	3.30	-54.08
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004730086	0	33	-1.0	-58.61	307.19	4.18	-54.43
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730087	0	35	-1.0	-57.37	312.59	3.45	-53.92
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730088	0	32	-1.0	-57.62	290.83	3.38	-54.24
N#CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730089	0	29	-1.0	-58.37	285.34	2.44	-55.93
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1(C#N)CC1	REAL250004730090	0	30	-1.0	-62.96	291.03	2.77	-60.19
CCCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730091	0	35	-1.0	-57.75	318.57	2.86	-54.89
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C#N)=N1	REAL250004730092	0	29	-1.0	-68.27	284.50	1.21	-67.06
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730093	0	35	-1.0	-58.49	317.81	4.15	-54.34
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CN=CS1	REAL250004730094	0	25	-1.0	-57.51	266.79	0.61	-56.90
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCCC1CC1	REAL250004730095	0	35	-1.0	-56.07	317.61	4.27	-51.80
CC1CC1CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730096	0	32	-1.0	-56.58	293.27	3.33	-53.25
CN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C#N)N=N1	REAL250004730097	0	28	-1.0	-62.28	280.00	-0.28	-62.56
CN1C=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730098	0	29	-1.0	-59.26	279.74	3.06	-56.20
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(F)CCOC1	REAL250004730099	0	30	-1.0	-54.79	283.19	0.46	-54.33
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(CCF)CC1	REAL250004730100	0	32	-1.0	-56.74	302.60	3.26	-53.48
CC(C)(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N)C1CC1	REAL250004730101	0	35	-1.0	-57.83	306.95	3.61	-54.22
CC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N)C1CCC1	REAL250004730102	0	35	-1.0	-57.00	309.85	3.81	-53.19
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004730103	0	28	-1.0	-52.62	282.48	2.29	-50.33
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004730104	0	30	-1.0	-58.65	285.97	3.41	-55.24
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C#N)CC1F	REAL250004730105	0	29	-1.0	-53.84	279.42	2.68	-51.16
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730106	0	35	-1.0	-56.19	308.61	3.30	-52.89
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004730107	0	26	-1.0	-56.54	260.18	1.98	-54.56
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC(=O)C1	REAL250004730108	0	31	-1.0	-53.76	290.05	2.16	-51.60
N#CCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730109	0	32	-1.0	-56.18	306.84	3.22	-52.96
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2	REAL250004730110	0	31	-1.0	-55.78	289.75	1.19	-54.59
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004730111	0	33	-1.0	-57.57	297.31	3.77	-53.80
CC1(C)CCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730112	0	35	-1.0	-58.87	306.48	3.39	-55.48
CCCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730113	0	32	-1.0	-58.52	299.17	3.30	-55.22
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730114	0	29	-1.0	-60.94	282.23	2.13	-58.81
COCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730115	0	33	-1.0	-56.50	309.93	0.53	-55.97
COC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C#N)C1	REAL250004730116	0	33	-1.0	-57.48	303.12	1.42	-56.06
CC(CF)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730117	0	28	-1.0	-51.09	269.34	1.93	-49.16
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	REAL250004730118	0	28	-1.0	-54.14	275.39	-2.24	-56.38
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21	REAL250004730119	0	31	-1.0	-57.51	289.18	1.32	-56.19
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL250004730120	0	33	-1.0	-57.91	297.43	3.77	-54.14
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004730121	0	33	-1.0	-57.46	302.09	3.83	-53.63
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730122	0	28	-1.0	-54.04	277.09	1.51	-52.53
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1	REAL250004730123	0	29	-1.0	-59.60	281.50	2.52	-57.08
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004730124	0	27	-1.0	-62.75	271.51	0.55	-62.20
COCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730125	0	30	-1.0	-59.57	289.93	0.80	-58.77
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730126	0	28	-1.0	-63.64	276.36	1.35	-62.29
CN1N=NC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C#N)=N1	REAL250004730127	0	27	-1.0	-61.22	274.31	-0.86	-62.08
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C#N)=C1	REAL250004730128	0	29	-1.0	-61.41	284.97	2.14	-59.27
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C#N)NC=N1	REAL250004730129	0	29	-1.0	-58.10	279.76	1.50	-56.60
CCCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730130	0	37	-1.0	-55.76	319.01	4.48	-51.28
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730131	0	35	-1.0	-54.01	304.85	3.44	-50.57
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)COC1CC1	REAL250004730132	0	30	-1.0	-59.43	287.94	2.28	-57.15
CC1COC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C#N)C1	REAL250004730133	0	33	-1.0	-60.36	299.92	2.40	-57.96
C#CCSCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730134	0	28	-1.0	-58.07	293.36	3.00	-55.07
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004730135	0	27	-1.0	-67.99	272.11	0.84	-67.15
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004730136	0	28	-1.0	-54.44	278.00	1.54	-52.90
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004730137	0	33	-1.0	-60.53	298.98	3.73	-56.80
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C#N)C=CCC1	REAL250004730138	0	33	-1.0	-57.29	298.45	3.45	-53.84
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730139	0	35	-1.0	-55.98	313.89	3.75	-52.23
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(F)O1	REAL250004730140	0	26	-1.0	-55.09	269.49	1.56	-53.53
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C#N)CC=CC1	REAL250004730141	0	33	-1.0	-57.07	297.99	3.46	-53.61
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730142	0	32	-1.0	-57.50	302.60	-0.53	-58.03
CC1(CCC(=O)[N-]S(=O)(=O)C2=CC=CC=C2C#N)CC1	REAL250004730143	0	35	-1.0	-56.24	312.48	3.84	-52.40
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004730144	0	29	-1.0	-60.99	275.52	2.48	-58.51
COC1(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2C#N)CC1	REAL250004730145	0	33	-1.0	-60.42	303.65	2.80	-57.62
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004730146	0	29	-1.0	-58.10	281.49	2.74	-55.36
CC(C)(CF)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730147	0	31	-1.0	-51.37	288.43	2.45	-48.92
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC=CCO1	REAL250004730148	0	31	-1.0	-59.92	289.07	2.41	-57.51
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004730149	0	32	-1.0	-55.12	297.55	3.31	-51.81
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730150	0	35	-1.0	-56.11	320.18	3.91	-52.20
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004730151	0	27	-1.0	-52.44	274.51	2.36	-50.08
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-]	REAL250004730152	0	30	-1.0	-57.34	293.60	2.33	-55.01
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004730153	0	27	-1.0	-64.16	270.49	2.24	-61.92
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730154	0	32	-1.0	-55.86	298.95	3.15	-52.71
CCC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N)C(C)C	REAL250004730155	0	37	-1.0	-55.15	313.65	4.28	-50.87
CC(=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N)C(C)C	REAL250004730156	0	35	-1.0	-58.48	310.57	3.70	-54.78
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004730157	0	29	-1.0	-57.04	276.38	2.54	-54.50
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730158	0	28	-1.0	-54.52	270.97	1.96	-52.56
CC1CC(C)(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C#N)C1	REAL250004730159	0	35	-1.0	-58.84	303.74	3.42	-55.42
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C#N)CCO1	REAL250004730160	0	31	-1.0	-58.17	287.65	1.83	-56.34
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004730161	0	29	-1.0	-56.95	280.68	-2.02	-58.97
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC1F	REAL250004730162	0	26	-1.0	-53.00	260.33	2.03	-50.97
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CN1N=CN=N1	REAL250004730163	0	27	-1.0	-57.07	273.33	0.31	-56.76
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730164	0	35	-1.0	-56.33	316.30	3.90	-52.43
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004730165	0	30	-1.0	-59.04	288.56	3.34	-55.70
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004730166	0	32	-1.0	-55.88	302.56	3.51	-52.37
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004730167	0	28	-1.0	-54.26	275.43	-2.26	-56.52
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004730168	0	28	-1.0	-54.00	275.38	-2.24	-56.24
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730169	0	33	-1.0	-59.93	304.38	4.06	-55.87
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCOC1CC1	REAL250004730170	0	33	-1.0	-54.35	308.90	1.97	-52.38
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C#N)CC(F)C1	REAL250004730171	0	32	-1.0	-57.98	295.01	3.06	-54.92
CCSC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730172	0	32	-1.0	-58.22	306.05	3.05	-55.17
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730173	0	29	-1.0	-58.43	274.91	2.62	-55.81
CC(C)CC(F)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730174	0	34	-1.0	-55.76	307.91	3.21	-52.55
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730175	0	29	-1.0	-53.55	294.32	3.01	-50.54
CCC(CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N)OC	REAL250004730176	0	35	-1.0	-57.16	311.52	2.51	-54.65
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730177	0	35	-1.0	-58.94	315.37	3.93	-55.01
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C12CC(C1)CO2	REAL250004730178	0	31	-1.0	-61.53	287.15	1.09	-60.44
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004730179	0	33	-1.0	-57.14	297.00	3.59	-53.55
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CC(=O)C1	REAL250004730180	0	31	-1.0	-56.01	293.64	2.30	-53.71
CC(C)(CC#N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730181	0	32	-1.0	-48.94	300.46	2.55	-46.39
CC1(F)CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C#N)C1	REAL250004730182	0	32	-1.0	-56.88	295.96	3.09	-53.79
CCSCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730183	0	29	-1.0	-57.09	287.50	2.48	-54.61
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C#N)O1	REAL250004730184	0	33	-1.0	-61.54	300.33	2.54	-59.00
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004730185	0	33	-1.0	-57.78	296.78	3.86	-53.92
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730186	0	33	-1.0	-59.05	312.82	3.97	-55.08
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004730187	0	33	-1.0	-57.14	299.05	3.67	-53.47
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCCCCF	REAL250004730188	0	34	-1.0	-56.82	314.09	3.62	-53.20
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC(=O)CO1	REAL250004730189	0	29	-1.0	-55.53	282.09	0.80	-54.73
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004730190	0	30	-1.0	-61.50	288.58	3.23	-58.27
C=CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C#N)CCC1	REAL250004730191	0	33	-1.0	-59.36	298.08	3.73	-55.63
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=CC=CC=C3C#N)C[C@H]12	REAL250004730192	0	33	-1.0	-59.88	301.63	3.73	-56.15
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1COC(=O)O1	REAL250004730193	0	27	-1.0	-55.88	271.61	1.59	-54.29
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730194	0	29	-1.0	-58.75	275.95	1.24	-57.51
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004730195	0	33	-1.0	-58.09	296.00	3.69	-54.40
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004730196	0	26	-1.0	-56.35	265.01	2.13	-54.22
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004730197	0	26	-1.0	-55.19	265.01	2.13	-53.06
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CC=CC=C3C#N)C[C@@H]12	REAL250004730198	0	33	-1.0	-60.63	302.93	3.78	-56.85
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1	REAL250004730199	0	29	-1.0	-61.86	281.38	2.50	-59.36
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004730200	0	32	-1.0	-56.57	295.25	3.21	-53.36
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C12CC(C1)OC2	REAL250004730201	0	31	-1.0	-56.28	287.25	0.95	-55.33
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C#N)[C@H]1C	REAL250004730202	0	32	-1.0	-59.43	294.40	3.26	-56.17
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730203	0	33	-1.0	-58.75	295.22	1.10	-57.65
CC(C)(F)CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730204	0	34	-1.0	-55.49	308.53	3.24	-52.25
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CN1C=NC=N1	REAL250004730205	0	28	-1.0	-61.44	277.98	3.01	-58.43
C#CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730206	0	28	-1.0	-60.15	283.35	2.04	-58.11
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730207	0	28	-1.0	-59.18	276.38	3.10	-56.08
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004730208	0	27	-1.0	-54.68	267.46	-2.49	-57.17
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C=CC1CCC1	REAL250004730209	0	33	-1.0	-58.93	305.00	3.86	-55.07
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C#N)O1	REAL250004730210	0	28	-1.0	-58.60	279.77	-1.11	-59.71
CCCCCCOCC(=O)[N-]S(=O)(=O)CCCC	REAL250004730211	0	42	-1.0	-50.29	351.90	3.99	-46.30
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)S1	REAL250004730212	0	31	-1.0	-49.66	297.90	-1.16	-50.82
CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(CC)C=C1	REAL250004730213	0	42	-1.0	-47.98	355.63	5.86	-42.12
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)O1	REAL250004730214	0	27	-1.0	-46.89	268.44	1.54	-45.35
CCCCS(=O)(=O)[N-]C(=O)C=CC1=CN(C)N=C1	REAL250004730215	0	34	-1.0	-54.29	304.97	1.96	-52.33
CCCCS(=O)(=O)[N-]C(=O)CCC1=CSC=C1	REAL250004730216	0	33	-1.0	-46.92	302.72	3.34	-43.58
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(F)=C1	REAL250004730217	0	30	-1.0	-46.15	281.65	3.15	-43.00
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C(F)=C1	REAL250004730218	0	34	-1.0	-51.32	304.58	2.42	-48.90
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)S1	REAL250004730219	0	33	-1.0	-52.89	300.24	3.30	-49.59
CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C)O1	REAL250004730220	0	34	-1.0	-52.22	305.82	3.13	-49.09
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(NC(N)=O)C=C1	REAL250004730221	0	36	-1.0	-59.95	318.17	-0.90	-60.85
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1	REAL250004730222	0	31	-1.0	-51.26	289.80	3.42	-47.84
CCCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(F)=C1	REAL250004730223	0	33	-1.0	-47.71	297.75	3.68	-44.03
CCCCS(=O)(=O)[N-]C(=O)CC1CCCCC1	REAL250004730224	0	39	-1.0	-48.50	311.18	3.86	-44.64
CCCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1Cl	REAL250004730225	0	33	-1.0	-49.50	305.25	4.04	-45.46
CCCCS(=O)(=O)[N-]C(=O)COC1=CC=CC(CC)=C1	REAL250004730226	0	40	-1.0	-52.02	343.15	4.84	-47.18
CCCCS(=O)(=O)[N-]C(=O)COC1=CC=C(C)C=C1	REAL250004730227	0	37	-1.0	-51.58	321.66	4.08	-47.50
CCCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC(F)=C1	REAL250004730228	0	30	-1.0	-45.02	281.78	3.16	-41.86
CCCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1OC	REAL250004730229	0	37	-1.0	-53.05	319.65	2.97	-50.08
CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(OC)C=C1	REAL250004730230	0	40	-1.0	-48.13	342.24	3.72	-44.41
CCCCS(=O)(=O)[N-]C(=O)C1=CN(C)C2=CC=CC=C12	REAL250004730231	0	37	-1.0	-62.17	323.09	4.63	-57.54
CCCCS(=O)(=O)[N-]C(=O)CN1CCSC1=O	REAL250004730232	0	32	-1.0	-55.35	295.22	0.97	-54.38
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)SC(C)=C1	REAL250004730233	0	33	-1.0	-51.67	300.13	3.44	-48.23
CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(CC)C=C1	REAL250004730234	0	40	-1.0	-51.02	344.15	5.56	-45.46
CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)C=C1	REAL250004730235	0	36	-1.0	-49.32	312.75	4.29	-45.03
CCCCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=CC(C)=C1	REAL250004730236	0	40	-1.0	-52.98	339.29	4.67	-48.31
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(F)=C1	REAL250004730237	0	33	-1.0	-49.57	295.66	3.74	-45.83
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(OC)=C1	REAL250004730238	0	37	-1.0	-52.90	318.49	3.06	-49.84
CCCCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CC=C1F	REAL250004730239	0	30	-1.0	-52.27	290.24	3.59	-48.68
CCCCC1=CC=C(C(=O)[N-]S(=O)(=O)CCCC)C=C1	REAL250004730240	0	42	-1.0	-52.42	354.84	6.03	-46.39
CCCCS(=O)(=O)[N-]C(=O)CCN1CCSC1=O	REAL250004730241	0	35	-1.0	-53.84	316.25	1.35	-52.49
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)N=C1	REAL250004730242	0	33	-1.0	-47.37	296.06	-0.25	-47.62
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C(C)=O)=CN1C	REAL250004730243	0	36	-1.0	-49.92	316.88	3.37	-46.55
CCCCS(=O)(=O)[N-]C(=O)C1CC2CCC1C2	REAL250004730244	0	37	-1.0	-50.67	297.35	3.46	-47.21
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1Cl	REAL250004730245	0	30	-1.0	-52.61	281.49	3.50	-49.11
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1	REAL250004730246	0	30	-1.0	-47.32	275.36	3.10	-44.22
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1	REAL250004730247	0	30	-1.0	-47.66	285.68	3.55	-44.11
CCCCS(=O)(=O)[N-]C(=O)CC1=CC=CS1	REAL250004730248	0	30	-1.0	-47.59	281.57	2.72	-44.87
CCCCS(=O)(=O)[N-]C(=O)C1=NC2=CC=CC=C2C=C1	REAL250004730249	0	35	-1.0	-57.46	311.07	3.28	-54.18
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)(C)C)C=C1	REAL250004730250	0	42	-1.0	-52.46	345.07	5.35	-47.11
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004730251	0	32	-1.0	-43.61	297.14	3.70	-39.91
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)C=CS1	REAL250004730252	0	30	-1.0	-50.66	277.05	2.59	-48.07
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)S1	REAL250004730253	0	30	-1.0	-52.08	281.95	2.75	-49.33
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1	REAL250004730254	0	30	-1.0	-50.80	285.69	3.54	-47.26
CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CO1	REAL250004730255	0	31	-1.0	-51.95	283.91	2.31	-49.64
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C=C1	REAL250004730256	0	34	-1.0	-51.40	298.37	2.34	-49.06
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1F	REAL250004730257	0	30	-1.0	-57.28	273.52	3.08	-54.20
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(NC(C)=O)C=C1	REAL250004730258	0	37	-1.0	-59.72	324.95	1.94	-57.78
CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1	REAL250004730259	0	36	-1.0	-48.16	312.73	4.42	-43.74
CCCCS(=O)(=O)[N-]C(=O)CC1=CNC2=CC=CC=C12	REAL250004730260	0	37	-1.0	-53.93	323.25	3.67	-50.26
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)C=C1	REAL250004730261	0	39	-1.0	-52.40	329.12	4.94	-47.46
CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(F)C=C1	REAL250004730262	0	36	-1.0	-45.77	319.15	4.48	-41.29
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C=C1F	REAL250004730263	0	34	-1.0	-55.32	302.91	2.39	-52.93
CCCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2S1	REAL250004730264	0	33	-1.0	-53.31	307.15	4.37	-48.94
CCCCS(=O)(=O)[N-]C(=O)C1=CN2C=CC(C)=CC2=N1	REAL250004730265	0	36	-1.0	-60.75	318.96	4.00	-56.75
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(COC)=C1	REAL250004730266	0	37	-1.0	-55.03	324.03	2.75	-52.28
CCCCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2S1	REAL250004730267	0	35	-1.0	-50.66	314.29	4.45	-46.21
CCCCS(=O)(=O)[N-]C(=O)C1=CC2=C(N1)SC=C2	REAL250004730268	0	31	-1.0	-49.99	292.56	1.85	-48.14
CCCCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CN1C	REAL250004730269	0	31	-1.0	-50.63	290.11	3.40	-47.23
CCCCS(=O)(=O)[N-]C(=O)C1C(C=C(C)C)C1(C)C	REAL250004730270	0	43	-1.0	-50.07	353.15	5.09	-44.98
CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC(OC)=C1	REAL250004730271	0	40	-1.0	-49.72	342.25	3.72	-46.00
CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC(C)=C1	REAL250004730272	0	39	-1.0	-48.39	334.15	5.08	-43.31
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=C1	REAL250004730273	0	34	-1.0	-55.52	298.44	2.33	-53.19
CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(OC)C=C1	REAL250004730274	0	37	-1.0	-49.00	320.84	2.91	-46.09
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2OCOC2=C1	REAL250004730275	0	33	-1.0	-51.12	294.99	1.71	-49.41
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1	REAL250004730276	0	31	-1.0	-46.85	289.77	3.43	-43.42
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C	REAL250004730277	0	33	-1.0	-51.80	285.02	3.65	-48.15
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1C	REAL250004730278	0	36	-1.0	-52.25	306.40	4.31	-47.94
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C)=C1	REAL250004730279	0	36	-1.0	-54.29	311.77	4.35	-49.94
CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)C=C1	REAL250004730280	0	33	-1.0	-45.83	308.07	4.13	-41.70
CCCCS(=O)(=O)[N-]C(=O)CCC1CCCC1	REAL250004730281	0	39	-1.0	-47.74	317.94	4.03	-43.71
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(OCC)C=C1	REAL250004730282	0	37	-1.0	-51.38	320.23	3.28	-48.10
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1	REAL250004730283	0	30	-1.0	-51.28	275.37	3.09	-48.19
CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=C1	REAL250004730284	0	33	-1.0	-46.03	297.75	3.68	-42.35
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1F	REAL250004730285	0	30	-1.0	-50.65	279.91	3.15	-47.50
CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1OC	REAL250004730286	0	40	-1.0	-52.31	341.06	3.77	-48.54
CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)C(C)=C1	REAL250004730287	0	39	-1.0	-50.29	329.76	4.81	-45.48
CCCCS(=O)(=O)[N-]C(=O)COC1=C(C)C=CC=C1C	REAL250004730288	0	40	-1.0	-53.07	342.01	4.87	-48.20
CCCCS(=O)(=O)[N-]C(=O)C1=CSC2=CC=CC=C12	REAL250004730289	0	33	-1.0	-55.38	303.18	4.27	-51.11
CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1C#N	REAL250004730290	0	35	-1.0	-58.32	320.09	4.35	-53.97
CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(C)C=C1C	REAL250004730291	0	42	-1.0	-48.38	349.49	5.56	-42.82
CCCCS(=O)(=O)[N-]C(=O)CC1=C(C)N(C)N=C1C	REAL250004730292	0	39	-1.0	-52.87	333.23	2.40	-50.47
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=C1	REAL250004730293	0	33	-1.0	-51.94	288.91	1.17	-50.77
CCCCS(=O)(=O)[N-]C(=O)CCN1N=C(C)C=C1C	REAL250004730294	0	39	-1.0	-48.34	336.28	2.67	-45.67
CCCCS(=O)(=O)[N-]C(=O)C(C)NC(=O)C(C)(C)C	REAL250004730295	0	42	-1.0	-46.12	349.29	1.20	-44.92
CCCCS(=O)(=O)[N-]C(=O)CCNC(=O)C(C)(C)C	REAL250004730296	0	42	-1.0	-54.30	350.86	1.00	-53.30
CCCCS(=O)(=O)[N-]C(=O)C1=CC(CCC)=NN1	REAL250004730297	0	36	-1.0	-46.48	314.97	1.43	-45.05
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=N1	REAL250004730298	0	32	-1.0	-56.10	286.41	1.74	-54.36
CCCCS(=O)(=O)[N-]C(=O)C1=C2N=CC=CN2N=C1	REAL250004730299	0	32	-1.0	-65.54	292.67	1.87	-63.67
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC)C=C1	REAL250004730300	0	36	-1.0	-52.72	311.85	4.47	-48.25
CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC(OC)=C1	REAL250004730301	0	38	-1.0	-52.44	330.74	3.42	-49.02
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1C	REAL250004730302	0	36	-1.0	-52.01	306.38	4.32	-47.69
CCCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1F	REAL250004730303	0	33	-1.0	-52.10	296.76	3.65	-48.45
CCCCS(=O)(=O)[N-]C(=O)COC1=CC=CC=C1C	REAL250004730304	0	37	-1.0	-51.89	320.33	4.12	-47.77
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1	REAL250004730305	0	33	-1.0	-53.86	290.37	3.69	-50.17
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C)=C1	REAL250004730306	0	36	-1.0	-54.50	307.34	4.23	-50.27
CCCCS(=O)(=O)[N-]C(=O)CSC1=CC=NC=C1	REAL250004730307	0	33	-1.0	-47.11	304.99	2.31	-44.80
CCCCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=CC=C1	REAL250004730308	0	37	-1.0	-52.66	318.12	3.97	-48.69
CCCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(OC)=C1	REAL250004730309	0	37	-1.0	-51.14	320.85	2.91	-48.23
CCCCS(=O)(=O)[N-]C(=O)CCC1CCCCC1	REAL250004730310	0	42	-1.0	-47.76	333.52	4.59	-43.17
CCCCS(=O)(=O)[N-]C(=O)CCCC1=CC=CS1	REAL250004730311	0	36	-1.0	-48.78	324.46	4.29	-44.49
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(CC)S1	REAL250004730312	0	36	-1.0	-52.60	321.78	4.09	-48.51
CCCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2OC1	REAL250004730313	0	36	-1.0	-52.01	314.73	3.52	-48.49
CCCCS(=O)(=O)[N-]C(=O)C1=CC(CC)=C(C)S1	REAL250004730314	0	36	-1.0	-52.96	320.79	4.02	-48.94
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C)S1	REAL250004730315	0	32	-1.0	-49.94	294.06	1.38	-48.56
CCCCS(=O)(=O)[N-]C(=O)CCN1C(=O)CCC1=O	REAL250004730316	0	36	-1.0	-58.23	318.08	1.06	-57.17
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)S1	REAL250004730317	0	32	-1.0	-49.17	303.98	2.54	-46.63
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1F	REAL250004730318	0	30	-1.0	-50.93	290.24	3.61	-47.32
CCCCS(=O)(=O)[N-]C(=O)C1CCCN(C(N)=O)C1	REAL250004730319	0	39	-1.0	-54.95	321.20	-0.60	-55.55
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=C1	REAL250004730320	0	33	-1.0	-51.74	291.61	2.51	-49.23
CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1C	REAL250004730321	0	37	-1.0	-51.74	318.81	4.65	-47.09
CCCCS(=O)(=O)[N-]C(=O)COC1=CC=CC(C)=C1	REAL250004730322	0	37	-1.0	-52.04	321.66	4.08	-47.96
CCCCS(=O)(=O)[N-]C(=O)COC1=CC(C)=CC(C)=C1	REAL250004730323	0	40	-1.0	-52.37	343.08	4.74	-47.63
CCCCS(=O)(=O)[N-]C(=O)COC1=CC=C(C)C(C)=C1	REAL250004730324	0	40	-1.0	-52.44	338.66	4.62	-47.82
CCCCS(=O)(=O)[N-]C(=O)CCOC1=CC=C(C)C=C1	REAL250004730325	0	40	-1.0	-47.27	342.61	3.91	-43.36
CCCCS(=O)(=O)[N-]C(=O)COC1=CC=C(CC)C=C1	REAL250004730326	0	40	-1.0	-51.29	343.14	4.84	-46.45
CCCCS(=O)(=O)[N-]C(=O)COC1=CC=CC=C1C#N	REAL250004730327	0	35	-1.0	-59.18	320.48	3.81	-55.37
CCCCS(=O)(=O)[N-]C(=O)COC1=CC=C(F)C=C1	REAL250004730328	0	34	-1.0	-48.39	306.67	3.46	-44.93
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)S1	REAL250004730329	0	27	-1.0	-46.29	277.16	2.58	-43.71
CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC(C)=C1	REAL250004730330	0	37	-1.0	-51.40	322.67	4.79	-46.61
CCCCS(=O)(=O)[N-]C(=O)C1CCN(C(C)=O)CC1	REAL250004730331	0	40	-1.0	-54.11	328.83	2.01	-52.10
CCCCS(=O)(=O)[N-]C(=O)C1=CN2C(=N1)C=CC=C2C	REAL250004730332	0	36	-1.0	-61.42	318.28	3.85	-57.57
CCCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1C	REAL250004730333	0	36	-1.0	-49.29	308.10	4.09	-45.20
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(NC(N)=O)=C1	REAL250004730334	0	36	-1.0	-68.89	317.99	-0.88	-69.77
CCCCS(=O)(=O)[N-]C(=O)CN1C=CC=CC1=O	REAL250004730335	0	33	-1.0	-58.25	295.51	2.23	-56.02
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=C1	REAL250004730336	0	37	-1.0	-54.57	314.52	4.93	-49.64
CCCCS(=O)(=O)[N-]C(=O)CCC1=C(C)ON=C1C	REAL250004730337	0	38	-1.0	-46.32	329.87	3.18	-43.14
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(COC)C=C1	REAL250004730338	0	37	-1.0	-52.92	324.02	2.76	-50.16
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)C=C1	REAL250004730339	0	34	-1.0	-54.07	303.45	-0.18	-54.25
CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C2CCCC2=C1	REAL250004730340	0	40	-1.0	-50.74	336.86	5.52	-45.22
CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1F	REAL250004730341	0	36	-1.0	-51.01	318.30	4.45	-46.56
CCCCS(=O)(=O)[N-]C(=O)COC1=CC=C(C)C=C1C	REAL250004730342	0	40	-1.0	-51.77	341.74	4.79	-46.98
CCCCS(=O)(=O)[N-]C(=O)CSCC#N	REAL250004730343	0	28	-1.0	-50.76	275.21	1.69	-49.07
CCCCS(=O)(=O)[N-]C(=O)C1CCCC2=CC=CC=C21	REAL250004730344	0	40	-1.0	-50.51	325.35	5.82	-44.69
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC(C)C)C=C1	REAL250004730345	0	40	-1.0	-51.43	338.12	3.90	-47.53
CCCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2O1	REAL250004730346	0	33	-1.0	-53.23	298.44	3.31	-49.92
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCCCC2=C1	REAL250004730347	0	40	-1.0	-54.30	331.67	5.52	-48.78
CCCCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=CC=C1	REAL250004730348	0	39	-1.0	-47.68	326.18	4.82	-42.86
CCCCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCC2)S1	REAL250004730349	0	34	-1.0	-53.21	306.04	3.97	-49.24
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)C2=CC=CC=C2O1	REAL250004730350	0	36	-1.0	-53.93	316.20	3.95	-49.98
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)OC)C=C1	REAL250004730351	0	36	-1.0	-48.54	323.71	3.70	-44.84
CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(OCC)C=C1	REAL250004730352	0	40	-1.0	-48.80	342.70	3.84	-44.96
CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C)C=C1	REAL250004730353	0	37	-1.0	-51.32	322.67	4.80	-46.52
CCCCS(=O)(=O)[N-]C(=O)CNC(=O)OC	REAL250004730354	0	31	-1.0	-44.18	280.83	-2.28	-46.46
CCCCS(=O)(=O)[N-]C(=O)CN1CCCS1(=O)=O	REAL250004730355	0	35	-1.0	-60.90	313.93	-1.57	-62.47
CCCCS(=O)(=O)[N-]C(=O)CCSCC	REAL250004730356	0	33	-1.0	-45.61	297.53	2.75	-42.86
CCCCS(=O)(=O)[N-]C(=O)CC1=CN2C=CC=CC2=N1	REAL250004730357	0	36	-1.0	-63.59	317.45	4.21	-59.38
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC)O1	REAL250004730358	0	33	-1.0	-52.63	294.78	2.54	-50.09
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(N)=O)=C1	REAL250004730359	0	34	-1.0	-63.71	303.47	-0.18	-63.89
CCCCS(=O)(=O)[N-]C(=O)C1CCN(C)C(=O)C1	REAL250004730360	0	37	-1.0	-48.80	310.04	1.17	-47.63
C=CCOC1=CC=C(C(=O)[N-]S(=O)(=O)CCCC)C=C1	REAL250004730361	0	38	-1.0	-50.86	333.13	3.86	-47.00
C=CCOC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCCC	REAL250004730362	0	38	-1.0	-59.67	331.05	4.93	-54.74
CCCCS(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)C=C1	REAL250004730363	0	33	-1.0	-46.59	293.77	1.80	-44.79
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1COC	REAL250004730364	0	37	-1.0	-51.18	316.84	2.89	-48.29
CCCCS(=O)(=O)[N-]C(=O)C1=C(CC)N(C)N=C1	REAL250004730365	0	36	-1.0	-52.52	311.24	1.90	-50.62
CCCCS(=O)(=O)[N-]C(=O)C1=C(CCC)N(C)N=C1	REAL250004730366	0	39	-1.0	-53.02	332.74	2.68	-50.34
CCCCS(=O)(=O)[N-]C(=O)C1=CC(CC)=NN1	REAL250004730367	0	33	-1.0	-46.83	293.48	0.65	-46.18
CCCCS(=O)(=O)[N-]C(=O)CCC1CCCO1	REAL250004730368	0	37	-1.0	-49.72	309.25	1.72	-48.00
CCCCS(=O)(=O)[N-]C(=O)C1COCCO1	REAL250004730369	0	32	-1.0	-49.73	276.45	-0.10	-49.83
CCCCS(=O)(=O)[N-]C(=O)CN1C=C([N+](=O)[O-])C=N1	REAL250004730370	0	32	-1.0	-49.44	301.73	1.78	-47.66
CCCCS(=O)(=O)[N-]C(=O)CCC(C)(F)F	REAL250004730371	0	32	-1.0	-45.80	285.44	2.31	-43.49
CCCCS(=O)(=O)[N-]C(=O)COC1CCCCC1	REAL250004730372	0	40	-1.0	-51.08	327.80	3.51	-47.57
CCCCS(=O)(=O)[N-]C(=O)CCOCC(F)(F)F	REAL250004730373	0	33	-1.0	-43.92	306.43	1.13	-42.79
CCCCS(=O)(=O)[N-]C(=O)CCCOCC	REAL250004730374	0	36	-1.0	-49.30	308.36	1.43	-47.87
CCCCS(=O)(=O)[N-]C(=O)CCOC(C)C	REAL250004730375	0	36	-1.0	-46.09	307.13	1.41	-44.68
CCCCS(=O)(=O)[N-]C(=O)CCOCC1CCCO1	REAL250004730376	0	41	-1.0	-48.76	343.93	1.12	-47.64
CCCCS(=O)(=O)[N-]C(=O)CN(C)C(=O)OC	REAL250004730377	0	34	-1.0	-53.96	301.57	0.62	-53.34
CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C(C)=O)C=C1	REAL250004730378	0	38	-1.0	-50.56	332.63	4.03	-46.53
CCCCS(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)NC1=O	REAL250004730379	0	33	-1.0	-52.10	297.17	-0.60	-52.70
CCCCS(=O)(=O)[N-]C(=O)C1=NOC2=C1CCCC2	REAL250004730380	0	36	-1.0	-55.57	307.62	2.88	-52.69
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])N1	REAL250004730381	0	30	-1.0	-42.19	285.91	2.25	-39.94
CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=NN1C	REAL250004730382	0	34	-1.0	-48.81	303.92	1.77	-47.04
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C(C)(C)C)=NN1	REAL250004730383	0	39	-1.0	-47.18	332.36	1.79	-45.39
CCCCS(=O)(=O)[N-]C(=O)CC1=NN2C=CC=NC2=N1	REAL250004730384	0	34	-1.0	-66.37	308.55	3.53	-62.84
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1	REAL250004730385	0	33	-1.0	-53.28	290.36	3.70	-49.58
CCCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C=C1	REAL250004730386	0	36	-1.0	-54.51	315.05	5.29	-49.22
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OCC	REAL250004730387	0	37	-1.0	-59.06	318.14	4.34	-54.72
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1C	REAL250004730388	0	36	-1.0	-52.55	301.84	4.19	-48.36
CCCCS(=O)(=O)[N-]C(=O)CC1=CSC=C1	REAL250004730389	0	30	-1.0	-47.19	281.33	2.56	-44.63
CCCCC(CC)C(=O)[N-]S(=O)(=O)CCCC	REAL250004730390	0	41	-1.0	-47.74	328.85	4.74	-43.00
CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1OC	REAL250004730391	0	38	-1.0	-56.52	329.62	3.49	-53.03
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(CC#N)=C1	REAL250004730392	0	34	-1.0	-57.82	311.20	4.19	-53.63
CCCCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CCC1	REAL250004730393	0	40	-1.0	-50.86	328.71	5.68	-45.18
CCCCS(=O)(=O)[N-]C(=O)C1COC2=CC=CC=C2C1	REAL250004730394	0	38	-1.0	-47.22	322.23	3.45	-43.77
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CC=CC=C21	REAL250004730395	0	36	-1.0	-57.30	310.42	5.24	-52.06
CCCCS(=O)(=O)[N-]C(=O)C(CC)C1=CC=CC=C1	REAL250004730396	0	39	-1.0	-50.02	327.82	4.80	-45.22
CCCCS(=O)(=O)[N-]C(=O)CCNC(=O)OCC	REAL250004730397	0	37	-1.0	-50.50	324.82	-0.72	-51.22
CCCCS(=O)(=O)[N-]C(=O)CCNC(C)=O	REAL250004730398	0	33	-1.0	-55.20	292.12	-1.05	-56.25
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(OCCC)C=C1	REAL250004730399	0	40	-1.0	-50.74	341.72	4.08	-46.66
CCCCS(=O)(=O)[N-]C(=O)CSCCOC	REAL250004730400	0	34	-1.0	-47.41	309.53	1.02	-46.39
CCCCS(=O)(=O)[N-]C(=O)COC1=CC=CC(C#N)=C1	REAL250004730401	0	35	-1.0	-51.78	321.10	3.80	-47.98
CCCCS(=O)(=O)[N-]C(=O)CCCC1CCCCC1	REAL250004730402	0	45	-1.0	-47.92	355.01	5.36	-42.56
CCCCS(=O)(=O)[N-]C(=O)C(CC)OC1=CC=CC=C1	REAL250004730403	0	40	-1.0	-53.17	333.01	4.61	-48.56
CCCCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1C	REAL250004730404	0	31	-1.0	-44.02	275.35	1.62	-42.40
CCCCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1CC	REAL250004730405	0	34	-1.0	-43.81	294.15	2.31	-41.50
CCCCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1C(C)C	REAL250004730406	0	37	-1.0	-45.64	318.30	2.87	-42.77
CCCCS(=O)(=O)[N-]C(=O)CCCOC1=CC=CC=C1	REAL250004730407	0	40	-1.0	-50.29	342.71	4.00	-46.29
CCCCS(=O)(=O)[N-]C(=O)C(C)NC(C)=O	REAL250004730408	0	33	-1.0	-46.30	290.54	-0.84	-47.14
CCCCS(=O)(=O)[N-]C(=O)C(CCC)C1=CC=CC=C1	REAL250004730409	0	42	-1.0	-50.02	349.32	5.58	-44.44
CCCCS(=O)(=O)[N-]C(=O)CCCCCNC(C)=O	REAL250004730410	0	42	-1.0	-52.62	356.62	1.31	-51.31
CCCCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CC1	REAL250004730411	0	37	-1.0	-50.59	312.47	5.44	-45.15
C=CCSCC(=O)[N-]S(=O)(=O)CCCC	REAL250004730412	0	31	-1.0	-48.94	288.67	2.51	-46.43
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=C1C	REAL250004730413	0	36	-1.0	-54.39	316.70	3.18	-51.21
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)N1C	REAL250004730414	0	34	-1.0	-54.31	293.19	3.38	-50.93
CCCCS(=O)(=O)[N-]C(=O)C1=CC([N+](=O)[O-])=CN1C	REAL250004730415	0	33	-1.0	-50.88	303.20	3.62	-47.26
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])N1C	REAL250004730416	0	33	-1.0	-42.61	298.75	4.33	-38.28
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(COC)O1	REAL250004730417	0	34	-1.0	-53.22	306.96	0.82	-52.40
CCCCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=C(C)C=C1	REAL250004730418	0	40	-1.0	-52.49	339.54	4.64	-47.85
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1SC	REAL250004730419	0	34	-1.0	-55.19	304.68	3.98	-51.21
CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)C(OC)=C1	REAL250004730420	0	40	-1.0	-49.85	340.92	3.65	-46.20
CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(C#N)C=C1	REAL250004730421	0	37	-1.0	-46.57	333.59	4.81	-41.76
CCCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1C	REAL250004730422	0	33	-1.0	-48.46	291.40	3.71	-44.75
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2OCCC2=C1	REAL250004730423	0	35	-1.0	-52.07	304.85	2.87	-49.20
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1	REAL250004730424	0	34	-1.0	-47.11	301.95	1.42	-45.69
CCCCS(=O)(=O)[N-]C(=O)CC(C)CC(C)(C)C	REAL250004730425	0	44	-1.0	-47.55	337.27	4.14	-43.41
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C)C(C)=C1	REAL250004730426	0	37	-1.0	-58.38	313.35	3.49	-54.89
CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CO1	REAL250004730427	0	33	-1.0	-47.85	293.49	2.53	-45.32
CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CS1	REAL250004730428	0	33	-1.0	-47.25	302.97	3.51	-43.74
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC(C)C)C=C1	REAL250004730429	0	42	-1.0	-52.55	350.14	5.71	-46.84
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(SC)C=C1	REAL250004730430	0	34	-1.0	-50.67	309.01	4.03	-46.64
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)ON=C1C	REAL250004730431	0	32	-1.0	-47.02	290.12	1.79	-45.23
CCCCS(=O)(=O)[N-]C(=O)COCC1=CC=CC=C1	REAL250004730432	0	37	-1.0	-52.17	325.81	3.89	-48.28
CCCCS(=O)(=O)[N-]C(=O)C(C)OCC1=CC=CC=C1	REAL250004730433	0	40	-1.0	-53.09	345.79	4.64	-48.45
CCCCS(=O)(=O)[N-]C(=O)COC1CCCC1	REAL250004730434	0	37	-1.0	-51.15	310.85	2.90	-48.25
CCCCS(=O)(=O)[N-]C(=O)C(C)NC(=O)CC	REAL250004730435	0	36	-1.0	-46.01	310.86	-0.03	-46.04
CCCCS(=O)(=O)[N-]C(=O)C1=C(Cl)N(C)N=C1C	REAL250004730436	0	33	-1.0	-50.35	311.18	1.59	-48.76
CCCCS(=O)(=O)[N-]C(=O)CCN1C=CC=N1	REAL250004730437	0	33	-1.0	-47.32	293.73	1.59	-45.73
CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C2OCCC2=C1	REAL250004730438	0	38	-1.0	-50.16	327.24	3.44	-46.72
CCCCS(=O)(=O)[N-]C(=O)CN(C)S(C)(=O)=O	REAL250004730439	0	34	-1.0	-44.52	305.69	-1.88	-46.40
CCCCS(=O)(=O)[N-]C(=O)CN(C)C(C)=O	REAL250004730440	0	33	-1.0	-56.27	288.91	0.69	-55.58
CCCCS(=O)(=O)[N-]C(=O)CCCNC(=O)C1CC1	REAL250004730441	0	40	-1.0	-49.40	344.44	1.33	-48.07
CCCCS(=O)(=O)[N-]C(=O)CSC(C)C	REAL250004730442	0	33	-1.0	-49.30	294.13	2.58	-46.72
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(OCCC)=C1	REAL250004730443	0	40	-1.0	-55.02	341.79	4.05	-50.97
CCCCSCC(=O)[N-]S(=O)(=O)CCCC	REAL250004730444	0	36	-1.0	-48.54	318.85	3.53	-45.01
CCCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1F	REAL250004730445	0	30	-1.0	-52.18	279.92	3.15	-49.03
CCCCS(=O)(=O)[N-]C(=O)C1C2CC3CC(C2)CC1C3	REAL250004730446	0	44	-1.0	-51.72	327.94	4.71	-47.01
CCCCS(=O)(=O)[N-]C(=O)COC1=NOC(C)=C1	REAL250004730447	0	33	-1.0	-52.75	300.09	0.35	-52.40
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C=NOC)C=C1	REAL250004730448	0	37	-1.0	-52.15	332.41	3.14	-49.01
CCCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1OC	REAL250004730449	0	34	-1.0	-54.71	302.69	3.50	-51.21
CCCCS(=O)(=O)[N-]C(=O)CCN1C=CC=CC1=O	REAL250004730450	0	36	-1.0	-56.44	316.54	2.68	-53.76
CCCCS(=O)(=O)[N-]C(=O)CCCCNC(N)=O	REAL250004730451	0	38	-1.0	-55.50	328.06	-2.27	-57.77
CCCCS(=O)(=O)[N-]C(=O)CSC(C)(C)C	REAL250004730452	0	36	-1.0	-49.78	310.73	3.06	-46.72
CCCCS(=O)(=O)[N-]C(=O)CC1=C(C)ON=C1C	REAL250004730453	0	35	-1.0	-48.44	308.47	2.38	-46.06
CCCCS(=O)(=O)[N-]C(=O)CNC(=O)C(C)(C)C	REAL250004730454	0	39	-1.0	-45.36	328.73	0.36	-45.00
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)ON=C1CC	REAL250004730455	0	35	-1.0	-47.72	311.55	2.53	-45.19
CCCCS(=O)(=O)[N-]C(=O)C1CC(=O)N(C2CC2)C1	REAL250004730456	0	38	-1.0	-51.13	320.42	2.14	-48.99
CCCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)ON=C1C	REAL250004730457	0	38	-1.0	-48.22	331.78	3.16	-45.06
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CNN=C21	REAL250004730458	0	33	-1.0	-70.07	295.60	1.81	-68.26
CCCCS(=O)(=O)[N-]C(=O)C1=C2NN=CC2=CC=C1	REAL250004730458	1	33	-1.0	-56.08	293.38	1.80	-54.28
CCCCS(=O)(=O)[N-]C(=O)C1CC1(Cl)Cl	REAL250004730459	0	27	-1.0	-44.58	274.85	2.43	-42.15
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(CSC)O1	REAL250004730460	0	34	-1.0	-53.05	318.02	2.98	-50.07
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CN2C)C=C1	REAL250004736612	0	32	-1.0	-55.45	288.03	3.76	-51.69
COC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736613	0	32	-1.0	-46.53	295.81	-1.38	-47.91
CSC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736614	0	31	-1.0	-52.48	287.92	2.54	-49.94
CCSCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736615	0	34	-1.0	-48.41	312.51	3.65	-44.76
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)O1	REAL250004736616	0	34	-1.0	-55.68	309.77	3.42	-52.26
CCC1=NNC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)=C1	REAL250004736617	0	34	-1.0	-48.71	308.46	1.52	-47.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CCCO2)C=C1	REAL250004736618	0	38	-1.0	-52.58	324.22	2.62	-49.96
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COCCO2)C=C1	REAL250004736619	0	33	-1.0	-51.78	291.44	0.91	-50.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)(F)F)C=C1	REAL250004736620	0	33	-1.0	-48.71	300.42	3.21	-45.50
COCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736621	0	34	-1.0	-51.87	301.48	1.36	-50.51
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736622	0	34	-1.0	-53.48	301.10	2.56	-50.92
CCOCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736623	0	37	-1.0	-51.89	323.33	2.33	-49.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCOC(C)C)C=C1	REAL250004736624	0	37	-1.0	-48.72	322.10	2.31	-46.41
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736625	0	32	-1.0	-60.12	289.28	2.38	-57.74
CC1=CC=C(S(=O)(=O)[N-]C(=O)COCC2CC2)C=C1	REAL250004736626	0	35	-1.0	-53.30	312.56	3.45	-49.85
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)C=C1	REAL250004736627	0	34	-1.0	-55.77	305.34	4.60	-51.17
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCCC2)C=C1	REAL250004736628	0	37	-1.0	-51.37	309.50	4.16	-47.21
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CSC=C2)C=C1	REAL250004736629	0	31	-1.0	-50.05	296.30	3.45	-46.60
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2C)C=C1	REAL250004736630	0	31	-1.0	-52.56	278.20	2.98	-49.58
CCCCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736631	0	42	-1.0	-50.49	344.11	5.61	-44.88
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736632	0	36	-1.0	-50.14	300.83	4.09	-46.05
CCCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736633	0	39	-1.0	-50.21	332.30	4.63	-45.58
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736634	0	34	-1.0	-57.40	307.10	-0.15	-57.55
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCCO2)C=C1	REAL250004736635	0	35	-1.0	-56.57	302.40	2.59	-53.98
CCOC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736636	0	35	-1.0	-50.46	312.41	2.21	-48.25
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2C)C=C1	REAL250004736637	0	32	-1.0	-46.30	290.35	2.57	-43.73
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736638	0	34	-1.0	-48.94	305.54	0.03	-48.91
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)O1	REAL250004736639	0	31	-1.0	-55.86	288.30	2.64	-53.22
C=CCSCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736640	0	32	-1.0	-51.42	303.64	3.41	-48.01
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)OC=C1	REAL250004736641	0	31	-1.0	-55.45	284.25	2.49	-52.96
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)N1C	REAL250004736642	0	35	-1.0	-56.09	308.19	4.26	-51.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2=CC=CO2)C=C1	REAL250004736643	0	34	-1.0	-50.51	308.47	3.43	-47.08
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736644	0	33	-1.0	-49.76	305.04	2.66	-47.10
CC1=CC=C(S(=O)(=O)[N-]C(=O)COC2CCCC2)C=C1	REAL250004736645	0	38	-1.0	-53.51	325.83	3.92	-49.59
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736646	0	37	-1.0	-48.69	325.83	0.85	-47.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCN2C=CC=N2)C=C1	REAL250004736647	0	34	-1.0	-50.13	308.71	2.49	-47.64
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736648	0	34	-1.0	-59.24	303.89	1.59	-57.65
CC1=CC=C(S(=O)(=O)[N-]C(=O)CSC(C)C)C=C1	REAL250004736649	0	34	-1.0	-51.81	309.10	3.48	-48.33
CSCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736650	0	28	-1.0	-51.38	269.37	1.95	-49.43
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736651	0	33	-1.0	-51.05	284.98	2.82	-48.23
CSCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736652	0	31	-1.0	-48.26	291.04	2.76	-45.50
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C)C=C1	REAL250004736653	0	33	-1.0	-51.39	286.76	2.72	-48.67
CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736654	0	33	-1.0	-50.39	289.30	3.07	-47.32
CCCCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736655	0	42	-1.0	-50.10	353.80	5.41	-44.69
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC2)C=C1	REAL250004736656	0	31	-1.0	-50.82	277.26	3.07	-47.75
CCCSCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736657	0	34	-1.0	-51.26	312.33	3.65	-47.61
CC(=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1)C1CC1	REAL250004736658	0	35	-1.0	-52.89	303.23	4.27	-48.62
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=C2CCCC2)C=C1	REAL250004736659	0	35	-1.0	-54.52	301.75	4.13	-50.39
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736660	0	31	-1.0	-52.95	279.25	1.62	-51.33
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)=C1	REAL250004736661	0	34	-1.0	-50.06	304.83	2.65	-47.41
CCOC(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736662	0	37	-1.0	-52.70	322.44	3.39	-49.31
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)OCC(C)C)C=C1	REAL250004736663	0	40	-1.0	-53.68	342.71	4.04	-49.64
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736664	0	37	-1.0	-52.26	318.97	4.38	-47.88
CC1=CC=C(S(=O)(=O)[N-]C(=O)CS(C)(=O)=O)C=C1	REAL250004736665	0	30	-1.0	-65.35	287.83	-1.43	-66.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)OCC2CC2)C=C1	REAL250004736666	0	38	-1.0	-53.81	332.54	4.17	-49.64
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736667	0	31	-1.0	-52.95	279.25	1.62	-51.33
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C2CC2)C=C1	REAL250004736668	0	37	-1.0	-50.28	314.19	4.35	-45.93
CC1=CC=C(S(=O)(=O)[N-]C(=O)COC(C)C)C=C1	REAL250004736669	0	34	-1.0	-53.13	301.15	2.61	-50.52
C=CCCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736670	0	35	-1.0	-52.37	315.19	3.24	-49.13
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CNC(=O)C2)C=C1	REAL250004736671	0	32	-1.0	-47.92	286.86	-0.89	-48.81
CCCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736672	0	34	-1.0	-52.64	302.38	2.67	-49.97
CCCCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736673	0	40	-1.0	-53.31	344.10	4.13	-49.18
CC1=CC=C(S(=O)(=O)[N-]C(=O)COCCC(C)C)C=C1	REAL250004736674	0	40	-1.0	-52.47	341.45	3.96	-48.51
COCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736675	0	37	-1.0	-49.88	322.97	2.14	-47.74
C=CCCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736676	0	38	-1.0	-52.97	335.41	3.92	-49.05
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)S1	REAL250004736677	0	30	-1.0	-52.70	292.05	1.69	-51.01
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736678	0	34	-1.0	-51.93	300.58	2.44	-49.49
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=NN2C)C=C1	REAL250004736679	0	31	-1.0	-49.23	282.87	2.07	-47.16
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CN(C)N=C2)C=C1	REAL250004736680	0	34	-1.0	-53.72	309.13	2.30	-51.42
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736681	0	36	-1.0	-52.19	300.96	3.21	-48.98
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCCCC2)C=C1	REAL250004736682	0	40	-1.0	-52.01	319.57	4.56	-47.45
COC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736683	0	34	-1.0	-52.36	299.12	2.15	-50.21
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCOCC2)C=C1	REAL250004736684	0	38	-1.0	-50.74	313.32	2.07	-48.67
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736685	0	39	-1.0	-50.17	324.26	4.32	-45.85
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)CC(C)C)C=C1	REAL250004736686	0	42	-1.0	-50.53	341.55	4.82	-45.71
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCOC2)C=C1	REAL250004736687	0	35	-1.0	-49.53	299.50	1.67	-47.86
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CSC=N2)C=C1	REAL250004736688	0	27	-1.0	-57.83	269.65	0.72	-57.11
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736689	0	34	-1.0	-53.81	296.71	3.64	-50.17
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)N=CO1	REAL250004736690	0	30	-1.0	-56.29	279.19	-0.85	-57.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCCC2)C=C1	REAL250004736691	0	37	-1.0	-53.13	308.71	3.92	-49.21
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC=N2)C=C1	REAL250004736692	0	27	-1.0	-56.37	261.19	-1.67	-58.04
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CCCCC2)C=C1	REAL250004736693	0	38	-1.0	-51.84	322.22	4.73	-47.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC(C)(C)C)C=C1	REAL250004736694	0	42	-1.0	-50.70	344.53	4.76	-45.94
CCC(CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1)C(C)C	REAL250004736695	0	42	-1.0	-51.59	333.85	4.50	-47.09
COCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736696	0	34	-1.0	-48.61	299.69	1.28	-47.33
C=CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736697	0	32	-1.0	-52.92	293.78	2.45	-50.47
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736698	0	34	-1.0	-54.86	306.49	2.20	-52.66
CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)C=N1	REAL250004736699	0	34	-1.0	-53.99	309.86	2.47	-51.52
CCCCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736700	0	37	-1.0	-52.50	323.88	3.45	-49.05
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCOCC2)C=C1	REAL250004736701	0	38	-1.0	-50.03	317.24	2.40	-47.63
CSCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736702	0	34	-1.0	-48.60	309.45	3.32	-45.28
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736703	0	31	-1.0	-49.98	280.62	2.85	-47.13
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC(C)C2)C=C1	REAL250004736704	0	40	-1.0	-52.35	329.34	4.68	-47.67
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CC2)C=C1	REAL250004736705	0	34	-1.0	-50.43	299.42	3.86	-46.57
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)C)C=C1	REAL250004736706	0	36	-1.0	-50.52	300.88	3.38	-47.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCSCC2)C=C1	REAL250004736707	0	35	-1.0	-48.89	307.87	3.81	-45.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)(C)C)C=C1	REAL250004736708	0	39	-1.0	-49.78	312.78	3.75	-46.03
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736709	0	34	-1.0	-54.29	292.75	2.05	-52.24
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3CCC2O3)C=C1	REAL250004736710	0	36	-1.0	-48.92	299.65	1.85	-47.07
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736711	0	36	-1.0	-51.30	306.48	3.58	-47.72
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)N=NN1C	REAL250004736712	0	33	-1.0	-57.31	298.99	0.59	-56.72
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)C)C=C1	REAL250004736713	0	39	-1.0	-50.76	323.04	3.98	-46.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC=CC2)C=C1	REAL250004736714	0	32	-1.0	-51.22	281.84	3.30	-47.92
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)N=CO1	REAL250004736715	0	33	-1.0	-56.84	300.68	-0.07	-56.91
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCOC2)C=C1	REAL250004736716	0	35	-1.0	-50.59	300.54	1.58	-49.01
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(C)CC2)C=C1	REAL250004736717	0	40	-1.0	-52.67	322.80	4.52	-48.15
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C2=CC=CO2)C=C1	REAL250004736718	0	34	-1.0	-53.85	307.16	3.70	-50.15
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC2)C=C1	REAL250004736719	0	34	-1.0	-51.21	294.21	3.59	-47.62
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736720	0	39	-1.0	-49.19	313.72	3.90	-45.29
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736721	0	31	-1.0	-52.81	280.98	2.90	-49.91
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=CC=C2C)C=C1	REAL250004736722	0	33	-1.0	-51.81	295.17	2.82	-48.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C2CCCC2)C=C1	REAL250004736723	0	40	-1.0	-52.58	327.68	4.65	-47.93
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)CC1	REAL250004736724	0	34	-1.0	-53.87	299.15	3.49	-50.38
CC1=CSC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736725	0	31	-1.0	-53.71	291.99	3.46	-50.25
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)O1	REAL250004736726	0	34	-1.0	-56.54	306.19	3.32	-53.22
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CCC2)C=C1	REAL250004736727	0	37	-1.0	-50.66	316.05	4.37	-46.29
C=CCOCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736728	0	38	-1.0	-51.96	336.24	2.90	-49.06
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COCC2)C=C1	REAL250004736729	0	30	-1.0	-52.93	274.08	1.39	-51.54
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(F)(F)F)C=C1	REAL250004736730	0	30	-1.0	-45.13	285.94	2.68	-42.45
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C2CC2)C=C1	REAL250004736731	0	34	-1.0	-50.81	296.81	3.66	-47.15
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2=COC=C2)C=C1	REAL250004736732	0	34	-1.0	-51.49	308.45	3.26	-48.23
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)CC(C)C)C=C1	REAL250004736733	0	42	-1.0	-51.51	334.89	4.61	-46.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2C)C=C1	REAL250004736734	0	33	-1.0	-58.26	295.80	2.69	-55.57
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)CCC1	REAL250004736735	0	37	-1.0	-54.17	311.94	3.94	-50.23
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C(C)(C)C2(C)C)C=C1	REAL250004736736	0	40	-1.0	-52.25	328.52	5.10	-47.15
CCOCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736737	0	34	-1.0	-48.38	301.83	1.56	-46.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CCOC2)C=C1	REAL250004736738	0	38	-1.0	-51.70	321.76	2.31	-49.39
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC2)C=C1	REAL250004736739	0	34	-1.0	-53.00	291.68	3.33	-49.67
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736740	0	34	-1.0	-50.30	302.12	3.63	-46.67
CC1=CC=C(S(=O)(=O)[N-]C(=O)COC2CCOC2)C=C1	REAL250004736741	0	36	-1.0	-52.19	316.31	1.31	-50.88
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CCCC3)C=C1	REAL250004736742	0	38	-1.0	-53.53	319.32	4.83	-48.70
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(F)(F)C2)C=C1	REAL250004736743	0	31	-1.0	-46.10	286.29	2.98	-43.12
CCCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)CC1	REAL250004736744	0	37	-1.0	-54.34	320.70	4.26	-50.08
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736745	0	42	-1.0	-54.08	332.85	4.16	-49.92
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCCC2)C=C1	REAL250004736746	0	32	-1.0	-54.66	284.37	3.41	-51.25
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN(C)C=C2)C=C1	REAL250004736747	0	32	-1.0	-60.56	293.11	3.43	-57.13
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=C2CCC2)C=C1	REAL250004736748	0	32	-1.0	-54.47	285.48	3.53	-50.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCCCO2)C=C1	REAL250004736749	0	38	-1.0	-54.66	320.43	3.46	-51.20
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCCO2)C=C1	REAL250004736750	0	35	-1.0	-54.67	301.02	1.68	-52.99
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)COC1	REAL250004736751	0	35	-1.0	-53.26	301.53	1.44	-51.82
COCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736752	0	37	-1.0	-51.24	317.47	2.01	-49.23
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CC=CN=C2)C=C1	REAL250004736753	0	33	-1.0	-51.47	301.15	2.72	-48.75
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCNC(=O)C2)C=C1	REAL250004736754	0	35	-1.0	-51.05	305.32	0.08	-50.97
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2C)C=C1	REAL250004736755	0	33	-1.0	-51.71	295.19	2.78	-48.93
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736756	0	37	-1.0	-53.08	310.49	4.11	-48.97
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736757	0	31	-1.0	-53.88	276.73	2.90	-50.98
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CCC3)C=C1	REAL250004736758	0	35	-1.0	-53.36	304.14	4.25	-49.11
CCC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736759	0	39	-1.0	-50.93	320.79	4.16	-46.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=CC(F)=C2)C=C1	REAL250004736760	0	30	-1.0	-47.56	285.33	2.19	-45.37
CCCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)CCC1	REAL250004736761	0	40	-1.0	-54.67	331.55	4.60	-50.07
CCC(=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1)CC	REAL250004736762	0	37	-1.0	-52.30	316.07	4.32	-47.98
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=CC(C)=C2)C=C1	REAL250004736763	0	33	-1.0	-52.69	300.36	2.77	-49.92
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC(C)C2)C=C1	REAL250004736764	0	40	-1.0	-51.15	330.07	4.78	-46.37
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=C2CCC(C)C2)C=C1	REAL250004736765	0	38	-1.0	-53.73	321.62	4.77	-48.96
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C(C)C)CC2)C=C1	REAL250004736766	0	37	-1.0	-54.47	312.17	3.88	-50.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCSC2)C=C1	REAL250004736767	0	32	-1.0	-46.81	289.15	3.13	-43.68
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2=NN=CN2)C=C1	REAL250004736768	0	33	-1.0	-54.25	301.71	2.72	-51.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2=NNC=N2)C=C1	REAL250004736768	1	33	-1.0	-56.08	302.33	2.33	-53.75
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)C2)C=C1	REAL250004736769	0	34	-1.0	-51.86	292.79	3.41	-48.45
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC2)C=C1	REAL250004736770	0	31	-1.0	-52.62	276.52	2.98	-49.64
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)=C1	REAL250004736771	0	34	-1.0	-56.80	307.91	3.24	-53.56
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736772	0	36	-1.0	-48.35	318.11	2.83	-45.52
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736773	0	38	-1.0	-50.00	330.50	5.03	-44.97
CSC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736774	0	29	-1.0	-51.71	281.96	2.44	-49.27
CCC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)O1	REAL250004736775	0	38	-1.0	-55.89	324.59	3.71	-52.18
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)CCCC1	REAL250004736776	0	40	-1.0	-52.08	323.07	5.19	-46.89
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C2CC2)C2CC2)C=C1	REAL250004736777	0	38	-1.0	-51.48	325.31	5.56	-45.92
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)C=C1	REAL250004736778	0	34	-1.0	-52.09	293.46	3.52	-48.57
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C=N2)C=C1	REAL250004736779	0	33	-1.0	-58.64	301.25	2.66	-55.98
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)O1	REAL250004736780	0	34	-1.0	-53.63	308.98	3.46	-50.17
CCCC(C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1)C(C)C	REAL250004736781	0	42	-1.0	-51.17	337.99	5.20	-45.97
CCCC(CCC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736782	0	42	-1.0	-50.81	344.05	5.60	-45.21
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736783	0	37	-1.0	-49.11	318.34	1.92	-47.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CC=CO2)C=C1	REAL250004736784	0	31	-1.0	-52.47	287.07	2.64	-49.83
CSC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736785	0	34	-1.0	-52.74	306.86	3.34	-49.40
COCCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)CC1	REAL250004736786	0	38	-1.0	-53.17	332.88	2.55	-50.62
CCC(SC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736787	0	34	-1.0	-49.31	309.54	3.29	-46.02
CC1=CC=C(S(=O)(=O)[N-]C(=O)COC2(C)CCC2)C=C1	REAL250004736788	0	38	-1.0	-54.32	323.49	3.68	-50.64
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCCO2)C=C1	REAL250004736789	0	35	-1.0	-54.67	300.55	2.91	-51.76
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)CCC1	REAL250004736790	0	35	-1.0	-54.27	300.61	4.08	-50.19
CCC(C)OCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736791	0	37	-1.0	-53.43	321.92	3.41	-50.02
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2(C)C)C=C1	REAL250004736792	0	34	-1.0	-52.06	293.43	3.52	-48.54
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CCC(CC2)C3)C=C1	REAL250004736793	0	38	-1.0	-54.51	314.93	4.34	-50.17
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCCS2)C=C1	REAL250004736794	0	35	-1.0	-54.44	309.33	3.81	-50.63
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)COC2)C=C1	REAL250004736795	0	32	-1.0	-48.02	283.48	0.65	-47.37
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC2C)C=C1	REAL250004736796	0	37	-1.0	-52.50	305.38	3.91	-48.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)COC(C)(C)C)C=C1	REAL250004736797	0	37	-1.0	-53.72	315.18	3.00	-50.72
COCCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736798	0	40	-1.0	-50.38	340.15	2.65	-47.73
C#CCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736799	0	35	-1.0	-50.33	316.58	4.37	-45.96
COCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)CC1	REAL250004736800	0	35	-1.0	-56.03	307.38	2.74	-53.29
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)OC=N1	REAL250004736801	0	30	-1.0	-52.05	279.07	-0.87	-52.92
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)O1	REAL250004736802	0	33	-1.0	-53.01	301.03	-0.13	-53.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(Cl)Cl)C=C1	REAL250004736803	0	27	-1.0	-44.26	278.13	2.68	-41.58
CC(C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1)=C1CCCC1	REAL250004736804	0	38	-1.0	-54.91	319.13	4.92	-49.99
C#CCOCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736805	0	33	-1.0	-49.19	307.62	2.11	-47.08
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736806	0	42	-1.0	-49.96	331.78	4.68	-45.28
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCOC(C)C2)C=C1	REAL250004736807	0	38	-1.0	-50.79	314.61	2.32	-48.47
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(C)C2)C=C1	REAL250004736808	0	37	-1.0	-52.02	310.33	4.02	-48.00
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=[N+]([O-])C=C2)C=C1	REAL250004736809	0	31	-1.0	-49.62	291.36	2.53	-47.09
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2)C=C1	REAL250004736810	0	29	-1.0	-46.99	273.85	1.93	-45.06
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736811	0	39	-1.0	-53.13	316.90	3.68	-49.45
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CCOC3)C=C1	REAL250004736812	0	36	-1.0	-53.52	312.80	2.13	-51.39
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCOCC2)C=C1	REAL250004736813	0	33	-1.0	-53.30	291.01	1.72	-51.58
COC(=O)C1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)CC1	REAL250004736814	0	34	-1.0	-50.51	309.37	3.24	-47.27
CC#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736815	0	35	-1.0	-52.76	316.91	4.55	-48.21
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCOC2)C=C1	REAL250004736816	0	35	-1.0	-48.92	299.84	1.31	-47.61
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C=CCCC2)C=C1	REAL250004736817	0	35	-1.0	-52.14	299.93	3.97	-48.17
CC1=CC=C(S(=O)(=O)[N-]C(=O)CN2CCOCC2)C=C1	REAL250004736818	0	37	-1.0	-50.41	312.81	-0.49	-50.90
COC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)CCC1	REAL250004736819	0	35	-1.0	-52.00	301.70	1.60	-50.40
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736820	0	31	-1.0	-48.32	284.98	-0.79	-49.11
CC1=NSC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736821	0	30	-1.0	-46.99	286.05	2.10	-44.89
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COCCN2C)C=C1	REAL250004736822	0	37	-1.0	-50.85	312.98	-0.79	-51.64
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCCOC2)C=C1	REAL250004736823	0	38	-1.0	-55.04	314.55	2.20	-52.84
C#CCCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736824	0	38	-1.0	-51.89	338.08	5.15	-46.74
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(C)(C)C2)C=C1	REAL250004736825	0	40	-1.0	-52.47	329.91	4.55	-47.92
COC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736826	0	37	-1.0	-51.69	321.02	2.13	-49.56
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736827	0	39	-1.0	-51.13	319.05	4.01	-47.12
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCOC(C)C)C=C1	REAL250004736828	0	40	-1.0	-52.01	343.60	3.07	-48.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)N2C)C=C1	REAL250004736829	0	35	-1.0	-51.04	307.35	1.52	-49.52
C=CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)CCC1	REAL250004736830	0	38	-1.0	-52.05	321.81	5.06	-46.99
COC1(CC(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)CCC1	REAL250004736831	0	38	-1.0	-54.12	321.10	3.42	-50.70
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCOC2C)C=C1	REAL250004736832	0	38	-1.0	-49.09	316.35	2.38	-46.71
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736833	0	32	-1.0	-51.81	295.08	3.59	-48.22
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C)CC2)C=C1	REAL250004736834	0	34	-1.0	-50.64	297.24	3.57	-47.07
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736835	0	36	-1.0	-50.30	302.76	3.56	-46.74
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCCCC2)C=C1	REAL250004736836	0	40	-1.0	-52.98	321.85	4.40	-48.58
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004736837	0	31	-1.0	-52.56	278.22	2.98	-49.58
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2=CC=CN2)C=C1	REAL250004736838	0	33	-1.0	-55.36	301.39	2.92	-52.44
CC(=O)N1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)C1	REAL250004736839	0	35	-1.0	-51.02	313.13	1.25	-49.77
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)=CO1	REAL250004736840	0	31	-1.0	-55.18	288.61	2.64	-52.54
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=NNC=C2)C=C1	REAL250004736841	0	31	-1.0	-58.27	285.38	0.96	-57.31
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2(C)C(C)C)C=C1	REAL250004736842	0	40	-1.0	-52.61	329.49	4.70	-47.91
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COC(C)C2)C=C1	REAL250004736843	0	35	-1.0	-48.68	301.22	1.61	-47.07
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)C(C)C)C=C1	REAL250004736844	0	33	-1.0	-48.45	288.78	2.93	-45.52
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736845	0	34	-1.0	-49.56	304.70	2.92	-46.64
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCCCCC2)C=C1	REAL250004736846	0	38	-1.0	-55.06	314.94	4.72	-50.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=COC=C2)C=C1	REAL250004736847	0	31	-1.0	-51.95	287.05	2.47	-49.48
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCN2C=CN=N2)C=C1	REAL250004736848	0	33	-1.0	-49.67	302.52	1.26	-48.41
COC(C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1)C(C)C	REAL250004736849	0	37	-1.0	-53.11	312.72	3.34	-49.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCN(C)C2=O)C=C1	REAL250004736850	0	35	-1.0	-59.30	308.21	1.49	-57.81
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC2(C)C)C=C1	REAL250004736851	0	40	-1.0	-53.40	325.03	4.41	-48.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CNC(=O)C2)C=C1	REAL250004736852	0	35	-1.0	-48.15	306.56	-0.39	-48.54
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CCCC2)C=C1	REAL250004736853	0	34	-1.0	-50.85	296.29	3.43	-47.42
CCC1=NC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)=CO1	REAL250004736854	0	33	-1.0	-56.19	304.66	-0.17	-56.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)C=C1	REAL250004736855	0	31	-1.0	-52.57	278.21	2.98	-49.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2C=CCCC2)C=C1	REAL250004736856	0	38	-1.0	-52.95	318.46	4.69	-48.26
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736857	0	35	-1.0	-59.21	312.39	2.98	-56.23
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCCC2C)C=C1	REAL250004736858	0	40	-1.0	-51.60	323.90	4.57	-47.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=NC=N2)C=C1	REAL250004736859	0	29	-1.0	-52.47	274.78	1.83	-50.64
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(F)C2)C=C1	REAL250004736860	0	34	-1.0	-49.36	296.37	3.50	-45.86
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CCC2)C=C1	REAL250004736861	0	31	-1.0	-50.54	279.47	2.84	-47.70
CCOCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)CC1	REAL250004736862	0	38	-1.0	-56.31	329.23	3.71	-52.60
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2OC(C)CC2C)C=C1	REAL250004736863	0	38	-1.0	-53.28	314.72	3.83	-49.45
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736864	0	42	-1.0	-53.40	338.40	4.45	-48.95
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C(F)F)C=C1	REAL250004736865	0	31	-1.0	-53.84	291.31	3.25	-50.59
CCCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736866	0	39	-1.0	-51.21	327.98	4.36	-46.85
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=NN2C)C=C1	REAL250004736867	0	30	-1.0	-44.98	277.90	0.66	-44.32
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCOCC2)C=C1	REAL250004736868	0	38	-1.0	-50.46	311.05	2.19	-48.27
COC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736869	0	37	-1.0	-53.67	308.85	2.80	-50.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NC=CS2)C=C1	REAL250004736870	0	27	-1.0	-53.92	270.39	0.85	-53.07
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C#N)C=C1	REAL250004736871	0	34	-1.0	-42.47	298.77	3.03	-39.44
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736872	0	37	-1.0	-55.03	311.29	2.71	-52.32
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C)C=C1	REAL250004736873	0	42	0.0	-41.28	329.92	3.93	-37.35
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C(C)C)N(C)C)C=C1	REAL250004736873	1	41	-1.0	-52.26	332.54	2.33	-49.93
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)C=CO1	REAL250004736874	0	34	-1.0	-54.79	306.18	3.39	-51.40
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCCOC2)C=C1	REAL250004736875	0	38	-1.0	-52.34	317.14	2.42	-49.92
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)C=CN1C	REAL250004736876	0	35	-1.0	-60.98	309.15	3.92	-57.06
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCOCC2C)C=C1	REAL250004736877	0	38	-1.0	-49.87	309.94	2.08	-47.79
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)=NS1	REAL250004736878	0	30	-1.0	-56.68	290.90	2.07	-54.61
CSC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)CCC1	REAL250004736879	0	35	-1.0	-51.12	315.50	3.87	-47.25
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(F)F)C=C1	REAL250004736880	0	30	-1.0	-49.32	280.46	2.56	-46.76
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736881	0	34	-1.0	-54.25	297.72	3.59	-50.66
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2OCCCO2)C=C1	REAL250004736882	0	36	-1.0	-52.61	311.64	1.94	-50.67
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2OCCO2)C=C1	REAL250004736883	0	33	-1.0	-53.27	293.44	1.03	-52.24
COC(C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1)C1CC1	REAL250004736884	0	35	-1.0	-52.59	309.12	3.33	-49.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=NC(C)=C2)C=C1	REAL250004736885	0	33	-1.0	-51.34	300.71	2.75	-48.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C(F)F)C=C1	REAL250004736886	0	33	-1.0	-47.29	296.36	2.90	-44.39
COC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)CCCC1	REAL250004736887	0	38	-1.0	-52.49	315.93	2.33	-50.16
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736888	0	40	-1.0	-51.80	333.43	4.27	-47.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCOC2)C=C1	REAL250004736889	0	35	-1.0	-50.50	300.67	1.58	-48.92
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(Cl)OC=C2)C=C1	REAL250004736890	0	28	-1.0	-53.12	281.35	2.40	-50.72
CSC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)CC1	REAL250004736891	0	32	-1.0	-51.91	301.35	3.38	-48.53
CCC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736892	0	39	-1.0	-50.49	325.10	4.24	-46.25
CCC1OCCC1C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736893	0	38	-1.0	-52.01	317.84	2.31	-49.70
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(=O)N2C)C=C1	REAL250004736894	0	35	-1.0	-52.27	310.24	1.87	-50.40
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C2)C=C1	REAL250004736895	0	37	-1.0	-52.34	313.32	3.91	-48.43
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)=CS1	REAL250004736896	0	31	-1.0	-55.20	296.97	3.58	-51.62
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)=C1C	REAL250004736897	0	34	-1.0	-55.92	305.63	3.17	-52.75
CC1=CC=C(S(=O)(=O)[N-]C(=O)COC(F)F)C=C1	REAL250004736898	0	28	-1.0	-50.79	270.63	1.26	-49.53
COCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)CCC1	REAL250004736899	0	38	-1.0	-55.89	322.85	2.95	-52.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN(C)N=C2)C=C1	REAL250004736900	0	30	-1.0	-53.53	282.69	-0.06	-53.59
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736901	0	34	-1.0	-56.58	310.53	3.24	-53.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC=CCC2)C=C1	REAL250004736902	0	38	-1.0	-51.77	316.71	4.32	-47.45
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)C=CS1	REAL250004736903	0	31	-1.0	-53.63	292.07	3.55	-50.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC3CC32)C=C1	REAL250004736904	0	38	-1.0	-51.07	317.93	4.84	-46.23
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736905	0	34	-1.0	-52.81	299.61	3.75	-49.06
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2(F)F)C=C1	REAL250004736906	0	28	-1.0	-50.11	269.82	2.46	-47.65
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C2CCC2)C=C1	REAL250004736907	0	40	-1.0	-53.27	325.37	4.41	-48.86
CC1=CC=C(S(=O)(=O)[N-]C(=O)CSC(F)F)C=C1	REAL250004736908	0	28	-1.0	-49.33	282.52	2.36	-46.97
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CC(C)C)C=C1	REAL250004736909	0	40	-1.0	-52.85	340.36	5.07	-47.78
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736910	0	36	-1.0	-51.00	313.64	2.17	-48.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC(C)C)C=C1	REAL250004736911	0	39	-1.0	-50.53	328.37	4.36	-46.17
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NSC=C2)C=C1	REAL250004736912	0	27	-1.0	-56.12	268.94	1.26	-54.86
CCC1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736913	0	40	-1.0	-53.62	325.59	4.58	-49.04
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736914	0	33	-1.0	-55.29	306.89	3.11	-52.18
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736915	0	34	-1.0	-52.43	297.47	3.60	-48.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2CCOC2)C=C1	REAL250004736916	0	36	-1.0	-53.59	315.99	2.21	-51.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCCC2C)C=C1	REAL250004736917	0	40	-1.0	-53.17	323.13	4.76	-48.41
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736918	0	34	-1.0	-51.08	295.50	3.12	-47.96
CC1=CC=C(S(=O)(=O)[N-]C(=O)CSC2CC2)C=C1	REAL250004736919	0	32	-1.0	-51.53	301.42	3.66	-47.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)C=C1	REAL250004736920	0	35	-1.0	-53.02	310.51	4.55	-48.47
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)=N1	REAL250004736921	0	33	-1.0	-53.65	304.51	0.78	-52.87
CNC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736922	0	36	-1.0	-57.64	321.97	-1.51	-59.15
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736923	0	37	-1.0	-51.84	315.90	3.81	-48.03
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736924	0	34	-1.0	-52.77	299.62	3.75	-49.02
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)(F)F)C=C1	REAL250004736925	0	33	-1.0	-56.09	294.40	2.97	-53.12
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736926	0	33	-1.0	-45.33	299.72	1.52	-43.81
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)=C2CCCC2)C=C1	REAL250004736928	0	35	-1.0	-52.10	307.78	4.20	-47.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C#N)CC2)C=C1	REAL250004736929	0	32	-1.0	-58.46	294.24	3.16	-55.30
CC1=CSC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)=C1	REAL250004736930	0	31	-1.0	-53.94	296.77	3.51	-50.43
CCCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736931	0	37	-1.0	-52.10	322.07	3.22	-48.88
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2)C=C1	REAL250004736932	0	31	-1.0	-62.28	287.81	1.57	-60.71
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(F)C=CS2)C=C1	REAL250004736933	0	28	-1.0	-57.69	280.24	2.90	-54.79
COCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736934	0	40	-1.0	-51.25	333.76	2.47	-48.78
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736935	0	37	-1.0	-52.61	321.10	4.52	-48.09
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=CS2)C=C1	REAL250004736936	0	27	-1.0	-51.77	270.10	0.98	-50.79
COC(C)(C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1)C1CC1	REAL250004736937	0	38	-1.0	-50.84	315.19	2.43	-48.41
CC1=NC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)=C(C)O1	REAL250004736938	0	33	-1.0	-56.87	302.75	-0.09	-56.96
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC2CC2)C=C1	REAL250004736939	0	37	-1.0	-50.49	320.92	4.64	-45.85
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C2CC2)C=C1	REAL250004736940	0	40	-1.0	-48.96	323.21	4.67	-44.29
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CCCCC2)C=C1	REAL250004736941	0	37	-1.0	-51.32	313.25	4.02	-47.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCSC2)C=C1	REAL250004736942	0	35	-1.0	-49.12	308.26	3.79	-45.33
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC2C)C=C1	REAL250004736943	0	34	-1.0	-51.08	298.62	3.74	-47.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=N2)C=C1	REAL250004736944	0	30	-1.0	-56.45	283.30	0.09	-56.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=CN2C)C=C1	REAL250004736945	0	31	-1.0	-53.25	283.09	3.43	-49.82
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736946	0	35	-1.0	-50.28	310.20	3.80	-46.48
COCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736947	0	40	-1.0	-53.86	334.64	2.28	-51.58
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CCOC2)C=C1	REAL250004736948	0	32	-1.0	-50.62	286.44	0.84	-49.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(CCF)CC2)C=C1	REAL250004736949	0	34	-1.0	-50.79	305.80	3.63	-47.16
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C2CC2)C=C1	REAL250004736950	0	37	-1.0	-52.70	310.27	3.98	-48.72
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C)CCCC2)C=C1	REAL250004736951	0	40	-1.0	-50.38	324.03	4.62	-45.76
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCCCC#N)C=C1	REAL250004736952	0	37	-1.0	-55.49	331.66	4.37	-51.12
CCOC1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)C1	REAL250004736953	0	38	-1.0	-54.44	328.36	2.74	-51.70
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC(C)CC2)C=C1	REAL250004736954	0	38	-1.0	-54.29	320.54	4.74	-49.55
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C)N=N2)C=C1	REAL250004736955	0	32	-1.0	-56.95	296.46	1.53	-55.42
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)C=C1	REAL250004736956	0	36	-1.0	-56.39	304.48	1.96	-54.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCCC(C)C)C=C1	REAL250004736957	0	42	-1.0	-50.21	349.87	5.14	-45.07
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCCCO2)C=C1	REAL250004736958	0	38	-1.0	-52.10	313.96	2.45	-49.65
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C2CCC2)C=C1	REAL250004736959	0	37	-1.0	-52.10	313.50	4.13	-47.97
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736960	0	40	-1.0	-54.11	332.00	3.66	-50.45
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736961	0	34	-1.0	-62.60	306.26	2.25	-60.35
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736962	0	42	-1.0	-50.61	339.49	5.37	-45.24
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)N(C)N=C1	REAL250004736963	0	34	-1.0	-49.69	301.27	2.76	-46.93
COCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736964	0	40	-1.0	-49.57	331.10	2.62	-46.95
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(F)CC2)C=C1	REAL250004736965	0	37	-1.0	-54.87	313.26	4.09	-50.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])C=C1	REAL250004736966	0	30	-1.0	-46.12	285.78	2.66	-43.46
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3C=CC2C3)C=C1	REAL250004736967	0	36	-1.0	-52.94	303.06	4.30	-48.64
COC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736968	0	40	-1.0	-52.81	334.60	4.18	-48.63
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC3CC3C2)C=C1	REAL250004736969	0	38	-1.0	-51.81	315.63	4.71	-47.10
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CC3)C=C1	REAL250004736970	0	32	-1.0	-53.10	289.27	3.78	-49.32
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC2(F)F)C=C1	REAL250004736971	0	31	-1.0	-50.95	287.44	3.18	-47.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)=C2CCC2)C=C1	REAL250004736972	0	32	-1.0	-52.58	291.79	3.60	-48.98
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCCC2C)C=C1	REAL250004736973	0	40	-1.0	-51.25	318.16	4.48	-46.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC(F)C2)C=C1	REAL250004736974	0	37	-1.0	-51.76	314.84	4.15	-47.61
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC2F)C=C1	REAL250004736975	0	31	-1.0	-47.91	282.75	3.05	-44.86
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736976	0	37	-1.0	-50.59	311.57	3.66	-46.93
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3(CCC3)C2)C=C1	REAL250004736977	0	38	-1.0	-52.29	321.89	4.66	-47.63
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)=N1	REAL250004736978	0	34	-1.0	-62.59	309.13	2.43	-60.16
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CC2)C=C1	REAL250004736979	0	28	-1.0	-50.43	263.49	2.36	-48.07
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2CCCC2)C=C1	REAL250004736980	0	38	-1.0	-52.83	325.64	4.80	-48.03
COC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)CC1	REAL250004736981	0	32	-1.0	-52.09	289.01	1.22	-50.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(=O)C2)C=C1	REAL250004736982	0	33	-1.0	-48.65	293.33	2.51	-46.14
COCC1(CC(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)CC1	REAL250004736983	0	38	-1.0	-51.47	330.01	2.63	-48.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=NN(C)C=C2)C=C1	REAL250004736984	0	34	-1.0	-60.39	308.35	2.27	-58.12
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(CF)CCC2)C=C1	REAL250004736985	0	34	-1.0	-47.79	295.12	3.41	-44.38
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)O1	REAL250004736986	0	32	-1.0	-52.48	299.36	2.28	-50.20
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(CF)CC2)C=C1	REAL250004736988	0	31	-1.0	-48.16	281.24	3.06	-45.10
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H](C)CC2)C=C1	REAL250004736989	0	40	-1.0	-51.86	329.32	4.68	-47.18
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2CCC2)C=C1	REAL250004736990	0	38	-1.0	-53.50	326.50	5.05	-48.45
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC3)C=C1	REAL250004736991	0	33	-1.0	-53.85	293.10	1.50	-52.35
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736992	0	39	-1.0	-52.54	322.46	3.97	-48.57
CC(=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1)C(C)(C)C	REAL250004736993	0	40	-1.0	-53.12	329.89	4.48	-48.64
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3CC3C2)C=C1	REAL250004736994	0	35	-1.0	-51.49	298.74	4.06	-47.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC3CC32)C=C1	REAL250004736995	0	38	-1.0	-52.38	315.57	4.63	-47.75
CC1=C(CC(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)OC=C1	REAL250004736996	0	34	-1.0	-53.25	306.72	3.26	-49.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC2(C)C)C=C1	REAL250004736997	0	37	-1.0	-51.89	308.80	3.90	-47.99
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736998	0	38	-1.0	-55.61	316.68	3.78	-51.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)COCC(F)F)C=C1	REAL250004736999	0	31	-1.0	-58.22	293.89	2.18	-56.04
CCCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004737000	0	34	-1.0	-52.58	302.48	3.68	-48.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2F)C=C1	REAL250004737001	0	30	-1.0	-62.49	284.34	2.10	-60.39
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004737002	0	31	-1.0	-54.98	285.55	2.50	-52.48
COCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004737003	0	35	-1.0	-51.24	309.75	1.06	-50.18
CCCC(OCC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004737004	0	40	-1.0	-52.86	343.93	4.17	-48.69
COC1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)C1	REAL250004737005	0	35	-1.0	-51.46	306.44	1.79	-49.67
CCOC(C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1)C1CC1	REAL250004737006	0	38	-1.0	-54.57	328.62	4.13	-50.44
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CF)C=C1	REAL250004737007	0	30	-1.0	-45.63	272.83	2.31	-43.32
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CSC=N2)C=C1	REAL250004737008	0	30	-1.0	-55.73	289.80	1.68	-54.05
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2COC(=O)N2)C=C1	REAL250004737009	0	30	-1.0	-49.00	278.73	-1.88	-50.88
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004737010	0	34	-1.0	-50.71	308.23	4.08	-46.63
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004737010	1	35	0.0	-45.97	310.61	4.56	-41.41
CCOC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)CCC1	REAL250004737011	0	38	-1.0	-52.50	322.61	2.76	-49.74
COC(C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1)C1CCC1	REAL250004737012	0	38	-1.0	-53.03	325.36	3.84	-49.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3COC[C@@H]32)C=C1	REAL250004737013	0	33	-1.0	-52.00	292.48	1.69	-50.31
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)C=C1	REAL250004737014	0	35	-1.0	-52.01	300.74	4.14	-47.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)C=C1	REAL250004737015	0	35	-1.0	-51.81	305.41	4.20	-47.61
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004737016	0	34	-1.0	-54.31	308.30	2.41	-51.90
CCOC(C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1)C(C)C	REAL250004737017	0	40	-1.0	-53.53	334.58	4.30	-49.23
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](NC=O)C(C)C)C=C1	REAL250004737018	0	37	-1.0	-49.18	314.89	0.77	-48.41
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004737019	0	30	-1.0	-48.18	280.43	1.87	-46.31
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004737020	0	33	-1.0	-48.60	301.91	2.60	-46.00
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004737021	0	37	-1.0	-48.67	319.21	0.66	-48.01
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)O2)C=C1	REAL250004737022	0	31	-1.0	-54.78	284.80	2.89	-51.89
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COC(=O)N2C)C=C1	REAL250004737023	0	33	-1.0	-49.22	298.48	0.78	-48.44
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC2CCCC3)C=C1	REAL250004737024	0	38	-1.0	-54.87	315.88	4.64	-50.23
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004737025	0	37	-1.0	-54.77	314.61	2.98	-51.79
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C3CC3)C2)C=C1	REAL250004737026	0	38	-1.0	-52.38	326.24	5.01	-47.37
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C(C)C2C2CC2)C=C1	REAL250004737027	0	38	-1.0	-52.47	324.03	5.10	-47.37
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC23CC3)C=C1	REAL250004737028	0	38	-1.0	-54.05	320.05	4.58	-49.47
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004737029	0	37	-1.0	-48.70	318.02	3.26	-45.44
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=N2)C=C1	REAL250004737030	0	29	-1.0	-56.71	274.83	0.92	-55.79
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)OC2C)C=C1	REAL250004737031	0	38	-1.0	-52.36	322.21	2.37	-49.99
COCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004737032	0	32	-1.0	-53.56	293.25	1.18	-52.38
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004737034	0	30	-1.0	-57.42	279.68	1.72	-55.70
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2C2CC2C)C=C1	REAL250004737035	0	38	-1.0	-53.56	325.92	5.01	-48.55
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN(C)N=N2)C=C1	REAL250004737036	0	29	-1.0	-54.71	277.61	-0.50	-55.21
CC1=NC=C(CC(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)O1	REAL250004737037	0	33	-1.0	-53.35	303.73	0.11	-53.24
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)=C1	REAL250004737038	0	31	-1.0	-55.24	288.27	2.51	-52.73
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCNC2=O)C=C1	REAL250004737039	0	35	-1.0	-65.36	305.30	1.17	-64.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CNC(=O)N2C)C=C1	REAL250004737040	0	34	-1.0	-51.67	303.65	-0.67	-52.34
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)NC=N1	REAL250004737041	0	31	-1.0	-52.16	283.06	1.87	-50.29
CCCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004737042	0	39	-1.0	-50.59	322.61	4.83	-45.76
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C3(CC3)C23CC3)C=C1	REAL250004737043	0	36	-1.0	-54.94	321.77	5.26	-49.68
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC=CCC2)C=C1	REAL250004737044	0	38	-1.0	-51.30	314.61	4.56	-46.74
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]2(C)CCC(=O)N2)C=C1	REAL250004737045	0	35	-1.0	-50.22	307.46	0.02	-50.20
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]2C[C@H]2C2CC2)C=C1	REAL250004737046	0	38	-1.0	-51.21	330.82	5.33	-45.88
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004737047	0	37	-1.0	-48.57	308.16	3.81	-44.76
CC1=CC=C(S(=O)(=O)[N-]C(=O)COC2CC2)C=C1	REAL250004737048	0	32	-1.0	-53.61	291.25	2.65	-50.96
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)CO2)C=C1	REAL250004737049	0	35	-1.0	-54.83	303.12	2.73	-52.10
C=C1CCC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)CC1	REAL250004737050	0	38	-1.0	-51.24	320.86	4.52	-46.72
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C2CCCO2)C=C1	REAL250004737051	0	38	-1.0	-49.30	320.01	2.41	-46.89
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C3CC3)CCC2)C=C1	REAL250004737052	0	38	-1.0	-53.22	316.51	4.75	-48.47
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)C=C1	REAL250004737053	0	35	-1.0	-52.92	301.00	4.53	-48.39
COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004737054	0	34	-1.0	-58.36	312.05	2.97	-55.39
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CC[C@H]2C)C=C1	REAL250004737055	0	38	-1.0	-52.67	318.70	4.46	-48.21
C#CCSCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004737056	0	30	-1.0	-52.57	296.61	3.37	-49.20
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NC=CC=N2)C=C1	REAL250004737057	0	29	-1.0	-61.80	275.41	1.21	-60.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C3CCC(=O)C32)C=C1	REAL250004737058	0	34	-1.0	-51.15	295.06	3.08	-48.07
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004737059	0	38	-1.0	-57.64	325.74	3.12	-54.52
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CON=C2)C=C1	REAL250004737060	0	30	-1.0	-49.67	281.30	1.91	-47.76
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCN2C=NN=N2)C=C1	REAL250004737061	0	32	-1.0	-48.18	297.24	1.68	-46.50
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)C=C1	REAL250004737062	0	35	-1.0	-54.84	302.26	4.10	-50.74
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC=CCC2)C=C1	REAL250004737063	0	38	-1.0	-51.45	318.30	4.70	-46.75
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)C=CCC2)C=C1	REAL250004737064	0	35	-1.0	-52.68	301.70	3.83	-48.85
CCCCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)CC1	REAL250004737065	0	40	-1.0	-54.73	342.20	5.04	-49.69
CC1=CC(CC(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)=NO1	REAL250004737066	0	33	-1.0	-58.41	302.48	2.70	-55.71
CC1=NOC(CC(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)=C1	REAL250004737067	0	33	-1.0	-51.67	303.24	2.69	-48.98
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004737068	0	37	-1.0	-49.66	318.48	4.13	-45.53
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004737069	0	38	-1.0	-49.12	323.70	2.39	-46.73
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)N2C)C=C1	REAL250004737070	0	35	-1.0	-50.96	305.86	1.55	-49.41
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(F)O2)C=C1	REAL250004737071	0	28	-1.0	-49.06	272.79	1.93	-47.13
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCCC2F)C=C1	REAL250004737072	0	37	-1.0	-54.62	312.11	4.09	-50.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC=CC2)C=C1	REAL250004737073	0	35	-1.0	-51.85	301.47	3.82	-48.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C(C)C)COC2)C=C1	REAL250004737074	0	38	-1.0	-51.94	316.48	2.02	-49.92
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CN(C)N=N2)C=C1	REAL250004737075	0	33	-1.0	-63.39	302.35	1.06	-62.33
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)N2C=NN=N2)C=C1	REAL250004737076	0	32	-1.0	-41.94	292.59	1.17	-40.77
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004737077	0	34	-1.0	-51.71	305.92	-0.16	-51.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3CCCO[C@H]32)C=C1	REAL250004737078	0	36	-1.0	-52.51	308.27	2.37	-50.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CC2(C)C)C=C1	REAL250004737079	0	40	-1.0	-50.71	339.44	5.00	-45.71
COC1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004737080	0	38	-1.0	-53.87	323.69	2.41	-51.46
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3CCCC32)C=C1	REAL250004737081	0	38	-1.0	-53.72	312.42	4.46	-49.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCCOCC2)C=C1	REAL250004737082	0	36	-1.0	-53.20	306.86	2.44	-50.76
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2(C)CC2)C=C1	REAL250004737083	0	37	-1.0	-50.66	315.77	4.22	-46.44
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC2F)C=C1	REAL250004737084	0	31	-1.0	-51.01	279.69	2.89	-48.12
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004737085	0	33	-1.0	-50.59	303.13	2.50	-48.09
COC1(CC(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)CC1	REAL250004737086	0	35	-1.0	-54.83	306.96	3.17	-51.66
CC1=NSC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)=C1	REAL250004737087	0	30	-1.0	-49.09	291.70	2.04	-47.05
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)C=C1	REAL250004737088	0	31	-1.0	-54.67	284.85	3.12	-51.55
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)CF)C=C1	REAL250004737089	0	33	-1.0	-46.04	291.73	2.80	-43.24
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC=CCO2)C=C1	REAL250004737090	0	33	-1.0	-54.09	292.37	2.78	-51.31
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC(F)C2)C=C1	REAL250004737091	0	34	-1.0	-49.38	300.88	3.68	-45.70
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004737092	0	37	-1.0	-50.44	323.73	4.30	-46.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)C=C1	REAL250004737093	0	29	-1.0	-46.57	277.82	2.73	-43.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(=O)N(C)C)C=C1	REAL250004737094	0	37	-1.0	-51.92	324.10	1.78	-50.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-])C=C1	REAL250004737095	0	32	-1.0	-52.10	296.90	2.70	-49.40
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)C=C1	REAL250004737096	0	29	-1.0	-59.34	273.79	2.61	-56.73
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004737097	0	34	-1.0	-50.11	302.26	3.52	-46.59
CCC(C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1)C(C)C	REAL250004737098	0	39	-1.0	-50.97	316.54	4.43	-46.54
CC(=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1)C(C)C	REAL250004737099	0	37	-1.0	-52.60	314.29	4.09	-48.51
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2=CON=C2)C=C1	REAL250004737100	0	33	-1.0	-49.25	302.70	2.71	-46.54
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C3CCOCC32)C=C1	REAL250004737101	0	36	-1.0	-56.04	300.86	3.63	-52.41
CC(C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1)=C1CC1	REAL250004737102	0	32	-1.0	-54.42	291.21	3.85	-50.57
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)OC=N1	REAL250004737103	0	33	-1.0	-52.40	300.55	-0.14	-52.54
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)N=CS1	REAL250004737104	0	30	-1.0	-57.49	286.69	1.52	-55.97
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC(C)(C)C2)C=C1	REAL250004737105	0	40	-1.0	-53.97	327.21	4.28	-49.69
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(F)C2)C=C1	REAL250004737106	0	31	-1.0	-47.85	279.24	2.90	-44.95
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004737107	0	30	-1.0	-49.14	274.27	2.33	-46.81
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC(C)C2)C=C1	REAL250004737108	0	37	-1.0	-53.47	307.05	3.79	-49.68
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004737109	0	35	-1.0	-60.71	311.07	3.15	-57.56
C#CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)CCCC1	REAL250004737110	0	36	-1.0	-53.77	314.51	4.32	-49.45
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC(C#N)C2)C=C1	REAL250004737111	0	35	-1.0	-64.89	308.15	3.50	-61.39
CCC(CCOC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004737112	0	40	-1.0	-52.03	334.79	3.12	-48.91
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CC=NN2C)C=C1	REAL250004737113	0	34	-1.0	-51.66	306.58	2.02	-49.64
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)CCO1	REAL250004737114	0	33	-1.0	-52.57	290.97	2.20	-50.37
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004737115	0	35	-1.0	-55.86	308.94	4.73	-51.13
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(N)=O)C=C1	REAL250004737116	0	31	-1.0	-51.33	283.99	-1.65	-52.98
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2NC(=O)CC2C)C=C1	REAL250004737117	0	35	-1.0	-50.89	309.23	0.03	-50.86
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2F)C=C1	REAL250004737118	0	28	-1.0	-47.51	263.63	2.40	-45.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)CN2N=CN=N2)C=C1	REAL250004737119	0	29	-1.0	-51.47	276.63	0.69	-50.78
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004737120	0	37	-1.0	-50.57	319.60	4.27	-46.30
CC(=O)OCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004737121	0	36	-1.0	-52.27	324.83	3.26	-49.01
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC(=O)C2)C=C1	REAL250004737122	0	36	-1.0	-47.54	311.43	2.99	-44.55
CCCC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004737123	0	42	-1.0	-51.31	342.29	4.92	-46.39
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2CC2)C=C1	REAL250004737124	0	32	-1.0	-53.09	291.87	3.71	-49.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2COC(=O)N2)C=C1	REAL250004737125	0	33	-1.0	-51.29	297.74	-1.09	-52.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN(C)C(F)=C2)C=C1	REAL250004737126	0	31	-1.0	-53.81	294.29	1.51	-52.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)CC2CC2)C=C1	REAL250004737127	0	34	-1.0	-49.30	305.86	3.88	-45.42
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COC(=O)N2)C=C1	REAL250004737128	0	30	-1.0	-48.99	278.70	-1.88	-50.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2COC(=O)N2)C=C1	REAL250004737129	0	30	-1.0	-49.02	278.73	-1.89	-50.91
CCC(CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1)C1CC1	REAL250004737130	0	40	-1.0	-50.49	332.00	4.92	-45.57
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004737131	0	35	-1.0	-54.12	308.24	4.41	-49.71
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCOC2CC2)C=C1	REAL250004737132	0	35	-1.0	-48.48	312.20	2.34	-46.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@](O)(C#N)C2)C=C1	REAL250004737133	0	33	-1.0	-48.99	304.39	-0.31	-49.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC(F)C2)C=C1	REAL250004737134	0	34	-1.0	-49.25	296.14	3.37	-45.88
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC(C)C2)C=C1	REAL250004737135	0	40	-1.0	-53.58	328.97	4.54	-49.04
CCSC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004737136	0	34	-1.0	-52.91	309.38	3.41	-49.50
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2COCCO2)C=C1	REAL250004737137	0	36	-1.0	-54.69	311.30	1.50	-53.19
CCC1(C)CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)C1	REAL250004737138	0	40	-1.0	-52.61	330.61	4.54	-48.07
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C(F)F)C=C1	REAL250004737139	0	33	-1.0	-48.24	295.48	3.12	-45.12
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004737140	0	31	-1.0	-52.56	278.22	2.98	-49.58
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)C=NS1	REAL250004737141	0	30	-1.0	-47.56	287.09	2.32	-45.24
CCN1C=NC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)=N1	REAL250004737142	0	33	-1.0	-64.94	304.09	3.04	-61.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)CC(C)C)C=C1	REAL250004737143	0	36	-1.0	-49.48	312.97	3.61	-45.87
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004737144	0	31	-1.0	-48.52	297.64	3.38	-45.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CC2CCC2)C=C1	REAL250004737145	0	40	-1.0	-51.67	332.93	4.88	-46.79
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC2CCC2)C=C1	REAL250004737146	0	40	-1.0	-50.63	337.56	5.15	-45.48
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[N@@H+](C)C2)C=C1	REAL250004737147	0	40	0.0	-55.37	327.43	3.84	-51.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[N@H+](C)C2)C=C1	REAL250004737147	1	40	0.0	-43.79	321.21	4.05	-39.74
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004737148	0	40	-1.0	-48.85	328.66	4.51	-44.34
CCC(CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1)OC	REAL250004737149	0	37	-1.0	-51.72	314.90	2.80	-48.92
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(=O)C2(C)C)C=C1	REAL250004737150	0	36	-1.0	-45.46	311.87	3.00	-42.46
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C(C)C)C=C1	REAL250004737151	0	37	-1.0	-53.05	318.67	4.30	-48.75
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)OC3)C=C1	REAL250004737152	0	36	-1.0	-50.43	312.25	1.97	-48.46
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C2)CO3)C=C1	REAL250004737153	0	33	-1.0	-55.31	290.47	1.46	-53.85
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)C=C1	REAL250004737154	0	35	-1.0	-51.44	300.33	3.94	-47.50
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC(=O)C2)C=C1	REAL250004737155	0	33	-1.0	-50.93	296.96	2.67	-48.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C(C)C)C2)C=C1	REAL250004737156	0	40	-1.0	-52.39	334.81	4.77	-47.62
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CN=CN=C2)C=C1	REAL250004737157	0	32	-1.0	-49.52	295.97	2.52	-47.00
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)CC#N)C=C1	REAL250004737158	0	34	-1.0	-43.90	303.75	2.92	-40.98
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)CO3)C=C1	REAL250004737159	0	36	-1.0	-55.05	312.48	1.95	-53.10
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)(F)C2)C=C1	REAL250004737160	0	34	-1.0	-48.70	300.48	3.50	-45.20
CCSCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004737161	0	31	-1.0	-51.54	290.83	2.85	-48.69
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(C)O2)C=C1	REAL250004737162	0	35	-1.0	-55.22	303.69	2.91	-52.31
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)=C1	REAL250004737163	0	33	-1.0	-56.71	311.22	5.11	-51.60
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CCC(CO2)C3)C=C1	REAL250004737164	0	36	-1.0	-55.91	306.67	2.04	-53.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3(CC3F)C2)C=C1	REAL250004737165	0	35	-1.0	-51.82	311.76	4.26	-47.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C#N)CC2(C)C)C=C1	REAL250004737166	0	35	-1.0	-48.65	312.21	3.72	-44.93
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]2CC=CCC2)C=C1	REAL250004737167	0	38	-1.0	-51.45	318.24	4.70	-46.75
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC=C(C)CC2)C=C1	REAL250004737168	0	38	-1.0	-51.56	321.16	4.57	-46.99
CC[C@H](CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1)C(C)C	REAL250004737169	0	42	-1.0	-51.04	334.67	4.54	-46.50
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC23CC(C2)C3)C=C1	REAL250004737170	0	35	-1.0	-52.16	300.09	4.23	-47.93
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2CCCO2)C=C1	REAL250004737171	0	36	-1.0	-54.51	316.47	2.39	-52.12
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004737172	0	35	-1.0	-53.12	316.16	4.34	-48.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC=CC2)C=C1	REAL250004737173	0	35	-1.0	-51.35	302.35	4.05	-47.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCCCF)C=C1	REAL250004737174	0	36	-1.0	-51.39	317.39	3.99	-47.40
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(=O)CO2)C=C1	REAL250004737175	0	31	-1.0	-51.51	285.20	1.17	-50.34
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004737176	0	32	-1.0	-51.89	296.27	0.90	-50.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CN=NN2C)C=C1	REAL250004737177	0	33	-1.0	-51.44	300.70	0.83	-50.61
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](F)C3)C=C1	REAL250004737178	0	32	-1.0	-55.42	291.88	3.59	-51.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NC=C(F)C=N2)C=C1	REAL250004737179	0	29	-1.0	-54.18	281.86	1.28	-52.90
CC1=NN(CC(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)N=N1	REAL250004737180	0	32	-1.0	-52.56	298.62	0.55	-52.01
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC3CC3C2)C=C1	REAL250004737181	0	38	-1.0	-51.38	319.84	4.91	-46.47
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCCOC2)C=C1	REAL250004737182	0	33	-1.0	-52.80	291.00	1.74	-51.06
C=CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)CCC1	REAL250004737183	0	35	-1.0	-53.83	301.34	4.11	-49.72
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CCC(C2)OC3)C=C1	REAL250004737184	0	36	-1.0	-51.00	306.38	1.92	-49.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H](C)C3)C=C1	REAL250004737185	0	35	-1.0	-54.31	304.93	4.11	-50.20
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COC(=O)O2)C=C1	REAL250004737186	0	29	-1.0	-50.36	274.89	1.96	-48.40
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C2CCOC2)C=C1	REAL250004737187	0	38	-1.0	-49.00	318.90	2.17	-46.83
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004737188	0	31	-1.0	-52.97	279.26	1.61	-51.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)C=C1	REAL250004737189	0	35	-1.0	-53.45	295.60	3.96	-49.49
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC=N2)C=C1	REAL250004737190	0	33	-1.0	-59.15	301.27	2.68	-56.47
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2OCCC2C)C=C1	REAL250004737191	0	38	-1.0	-56.50	316.78	2.96	-53.54
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)=NN1C	REAL250004737192	0	34	-1.0	-62.91	307.13	2.05	-60.86
CCCOCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004737193	0	40	-1.0	-51.67	344.83	3.13	-48.54
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CC=C(C)C=C3)C[C@@H]12	REAL250004737194	0	36	-1.0	-57.95	318.67	2.48	-55.47
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C)CCCO2)C=C1	REAL250004737195	0	38	-1.0	-55.52	317.46	3.31	-52.21
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC3(CC3)C2)C=C1	REAL250004737196	0	38	-1.0	-51.48	326.58	4.98	-46.50
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004737197	0	42	-1.0	-51.45	341.86	4.74	-46.71
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)C=C1	REAL250004737198	0	28	-1.0	-50.48	268.31	2.52	-47.96
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)C=C1	REAL250004737199	0	28	-1.0	-50.09	269.84	2.46	-47.63
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](C)C3)C=C1	REAL250004737200	0	35	-1.0	-54.89	306.24	4.15	-50.74
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)O2)C=C1	REAL250004737201	0	31	-1.0	-54.81	284.81	2.89	-51.92
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)C2CCC2)C=C1	REAL250004737202	0	34	-1.0	-49.72	296.39	3.58	-46.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C2)OC3)C=C1	REAL250004737203	0	33	-1.0	-50.35	290.68	1.31	-49.04
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)C=C1	REAL250004737204	0	34	-1.0	-51.69	289.54	3.62	-48.07
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCO[C@H]2C)C=C1	REAL250004737205	0	35	-1.0	-51.29	296.94	1.49	-49.80
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C(F)F)C=C1	REAL250004737206	0	31	-1.0	-57.62	279.99	3.23	-54.39
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C#N)CC(=O)C2)C=C1	REAL250004737207	0	31	-1.0	-48.79	295.02	2.07	-46.72
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC(=O)C2)C=C1	REAL250004737209	0	36	-1.0	-54.02	312.89	3.26	-50.76
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)C=CCCC2)C=C1	REAL250004737210	0	38	-1.0	-53.16	316.54	4.36	-48.80
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C3CCC3)CC2)C=C1	REAL250004737211	0	38	-1.0	-54.58	318.95	4.79	-49.79
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)F)C=C1	REAL250004737212	0	36	-1.0	-50.30	311.84	3.61	-46.69
CC1=CC=C(S(=O)(=O)[N-]C(=O)CN2C=NC=N2)C=C1	REAL250004737213	0	30	-1.0	-55.38	281.28	3.39	-51.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]([NH+](C)C)C2)C=C1	REAL250004737214	0	40	0.0	-58.06	331.44	3.98	-54.08
C#CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004737215	0	30	-1.0	-54.69	286.67	2.40	-52.29
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004737216	0	30	-1.0	-53.73	279.69	3.47	-50.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)C=C1	REAL250004737217	0	29	-1.0	-49.63	270.76	-2.12	-51.75
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC(Cl)=C2)C=C1	REAL250004737218	0	28	-1.0	-49.34	283.76	2.43	-46.91
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C3C4CC2CC43)C=C1	REAL250004737219	0	36	-1.0	-54.35	303.88	4.46	-49.89
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2CCC2)C=C1	REAL250004737220	0	35	-1.0	-53.03	308.32	4.24	-48.79
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)=CN1C	REAL250004737221	0	35	-1.0	-62.41	312.29	3.90	-58.51
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)O1	REAL250004737222	0	30	-1.0	-52.40	283.07	-0.74	-53.14
O=C([N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-])C1=CC=CO1	REAL250004737223	0	27	-1.0	-65.10	263.50	2.80	-62.30
O=C([N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-])C1CC1	REAL250004737224	0	27	-1.0	-60.65	256.51	3.34	-57.31
CC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004737225	0	32	-1.0	-59.18	281.67	3.87	-55.31
O=C([N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-])C1=COC=C1	REAL250004737226	0	27	-1.0	-63.68	266.37	2.85	-60.83
O=C([N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-])C1CCC1	REAL250004737227	0	30	-1.0	-61.18	270.16	3.79	-57.39
O=C([N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-])C1CCCC1	REAL250004737228	0	33	-1.0	-60.70	287.81	4.39	-56.31
CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004737229	0	30	-1.0	-62.33	278.02	2.85	-59.48
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004737230	0	30	-1.0	-62.19	273.00	3.81	-58.38
CC1CC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004737231	0	30	-1.0	-61.93	275.34	3.96	-57.97
CSCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004737232	0	27	-1.0	-60.63	266.51	2.93	-57.70
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004737233	0	32	-1.0	-59.70	282.12	3.80	-55.90
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004737234	0	32	-1.0	-59.92	283.88	3.71	-56.21
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004737235	0	29	-1.0	-59.62	263.99	3.17	-56.45
CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004737236	0	32	-1.0	-59.71	286.44	4.05	-55.66
CCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004737237	0	29	-1.0	-59.72	264.94	3.27	-56.45
O=C(CC1CC1)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004737238	0	30	-1.0	-59.38	276.95	4.08	-55.30
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004737239	0	30	-1.0	-61.96	276.39	2.60	-59.36
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004737240	0	30	-1.0	-61.96	276.39	2.60	-59.36
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004737241	0	33	-1.0	-63.10	294.30	4.70	-58.40
O=C([N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-])C1=COC=N1	REAL250004737242	0	26	-1.0	-65.27	260.88	-0.64	-65.91
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004737243	0	30	-1.0	-59.37	277.75	3.83	-55.54
O=C(CCC1CC1)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004737244	0	33	-1.0	-59.73	296.56	4.83	-54.90
O=C([N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-])C1CC=CC1	REAL250004737245	0	31	-1.0	-60.14	278.99	4.28	-55.86
O=C(CC1CCC1)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004737246	0	33	-1.0	-60.40	291.35	4.57	-55.83
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004737247	0	30	-1.0	-62.49	278.12	3.88	-58.61
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2[N+](=O)[O-])CC1	REAL250004737248	0	33	-1.0	-62.29	299.01	4.50	-57.79
O=C([N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-])C1=COCC1	REAL250004737249	0	29	-1.0	-62.18	271.20	2.38	-59.80
CC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-])C1CC1	REAL250004737250	0	33	-1.0	-59.23	293.94	4.63	-54.60
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2[N+](=O)[O-])CCC1	REAL250004737251	0	33	-1.0	-61.08	291.24	4.38	-56.70
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004737252	0	33	-1.0	-59.59	299.25	4.61	-54.98
O=C([N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-])C1=CCCC1	REAL250004737253	0	31	-1.0	-64.17	281.49	4.40	-59.77
O=C(C=C1CCC1)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004737254	0	31	-1.0	-63.42	285.17	4.56	-58.86
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004737255	0	30	-1.0	-63.14	273.88	3.88	-59.26
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2[N+](=O)[O-])C1	REAL250004737256	0	33	-1.0	-60.52	292.46	4.44	-56.08
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2[N+](=O)[O-])CC1	REAL250004737257	0	30	-1.0	-60.75	276.21	4.02	-56.73
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004737258	0	33	-1.0	-61.18	290.57	4.50	-56.68
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004737259	0	33	-1.0	-61.18	290.57	4.50	-56.68
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004737260	0	31	-1.0	-60.93	292.22	4.57	-56.36
CC1(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2[N+](=O)[O-])CC1	REAL250004737261	0	33	-1.0	-58.93	297.08	4.57	-54.36
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004737262	0	30	-1.0	-62.08	275.34	3.96	-58.12
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004737263	0	30	-1.0	-62.09	275.34	3.96	-58.13
CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004737264	0	26	-1.0	-59.10	243.44	2.50	-56.60
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004737265	0	33	-1.0	-63.29	294.83	4.60	-58.69
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004737266	0	33	-1.0	-62.30	296.74	4.72	-57.58
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004737267	0	33	-1.0	-62.07	294.51	4.57	-57.50
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004737268	0	33	-1.0	-59.64	292.64	4.11	-55.53
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004737269	0	33	-1.0	-61.21	291.27	4.73	-56.48
N#CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004737270	0	30	-1.0	-61.99	285.80	3.79	-58.20
CC1CC1CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004737271	0	33	-1.0	-59.70	296.26	4.72	-54.98
O=C([N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-])C1CC12CC2	REAL250004737272	0	31	-1.0	-62.31	286.41	4.75	-57.56
O=C([N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-])C1(F)CC1	REAL250004737273	0	27	-1.0	-59.87	263.18	3.39	-56.48
CCCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004737274	0	33	-1.0	-62.41	299.62	4.65	-57.76
CC(CF)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004737275	0	29	-1.0	-54.22	269.79	3.28	-50.94
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004737276	0	28	-1.0	-54.25	274.96	3.71	-50.54
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004737277	0	28	-1.0	-66.93	273.48	3.64	-63.29
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004737278	0	33	-1.0	-59.58	299.37	4.49	-55.09
CC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-])=C1CC1	REAL250004737279	0	31	-1.0	-63.72	288.34	4.83	-58.89
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004737280	0	29	-1.0	-58.17	271.41	3.31	-54.86
O=C([N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-])C1CC1F	REAL250004737281	0	27	-1.0	-65.76	260.17	3.34	-62.42
O=C(C=CC1CC1)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004737282	0	31	-1.0	-62.80	289.01	4.69	-58.11
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004737283	0	30	-1.0	-62.08	275.34	3.96	-58.12
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004737284	0	30	-1.0	-61.17	278.96	2.65	-58.52
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2[N+](=O)[O-])[C@H]1C	REAL250004737285	0	33	-1.0	-59.89	289.59	4.47	-55.42
C#CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004737286	0	29	-1.0	-63.78	283.80	3.38	-60.40
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004737287	0	29	-1.0	-62.13	279.38	4.50	-57.63
O=C([N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-])[C@H]1CC(=O)N1	REAL250004737288	0	28	-1.0	-57.10	270.46	-1.09	-58.19
CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C([N+](=O)[O-])=C1	REAL250004737289	0	23	-1.0	-42.17	245.28	1.09	-41.08
CCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C([N+](=O)[O-])=C1	REAL250004737290	0	26	-1.0	-42.48	265.59	1.90	-40.58
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)O1	REAL250004737291	0	28	-1.0	-50.10	277.07	2.72	-47.38
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCOCC1	REAL250004737292	0	35	-1.0	-51.67	293.62	1.77	-49.90
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CCCCC1	REAL250004737293	0	40	-1.0	-51.43	320.24	4.91	-46.52
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC2CCC1C2	REAL250004737294	0	38	-1.0	-53.75	305.80	4.65	-49.10
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1	REAL250004737295	0	31	-1.0	-49.50	284.42	4.10	-45.40
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004737296	0	30	-1.0	-52.23	272.99	2.27	-49.96
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1=CC=CS1	REAL250004737297	0	31	-1.0	-50.40	290.63	3.73	-46.67
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004737298	0	28	-1.0	-55.37	260.02	2.11	-53.26
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)SC=C1	REAL250004737299	0	31	-1.0	-53.34	286.11	3.64	-49.70
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)S1	REAL250004737300	0	31	-1.0	-54.92	290.59	3.93	-50.99
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C=CC1=CC=CO1	REAL250004737301	0	32	-1.0	-54.79	292.97	3.33	-51.46
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1F	REAL250004737302	0	31	-1.0	-59.69	282.58	4.10	-55.59
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004737303	0	31	-1.0	-55.62	278.03	4.03	-51.59
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)C	REAL250004737304	0	33	-1.0	-50.12	278.61	3.01	-47.11
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCCCC1	REAL250004737305	0	37	-1.0	-52.45	302.15	4.36	-48.09
CCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737306	0	36	-1.0	-50.50	304.89	3.96	-46.54
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CSC=C1	REAL250004737307	0	28	-1.0	-54.49	269.19	2.89	-51.60
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)C=CO1	REAL250004737308	0	31	-1.0	-54.37	278.35	2.91	-51.46
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004737309	0	35	-1.0	-52.99	295.33	4.35	-48.64
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004737310	0	28	-1.0	-55.18	260.76	1.92	-53.26
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC1	REAL250004737311	0	31	-1.0	-52.03	267.12	2.93	-49.10
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004737312	0	34	-1.0	-52.41	283.04	3.70	-48.71
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737313	0	34	-1.0	-54.43	294.05	4.70	-49.73
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC1CCCC1	REAL250004737314	0	40	-1.0	-51.01	326.09	5.02	-45.99
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1	REAL250004737315	0	31	-1.0	-53.31	284.43	4.10	-49.21
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CS1	REAL250004737316	0	28	-1.0	-53.63	269.21	2.96	-50.67
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C	REAL250004737317	0	36	-1.0	-48.94	293.58	3.53	-45.41
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)C=NN1C	REAL250004737318	0	34	-1.0	-54.39	297.97	2.21	-52.18
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)=N1	REAL250004737319	0	33	-1.0	-59.17	295.46	2.74	-56.43
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)=C1	REAL250004737320	0	34	-1.0	-56.30	299.43	4.70	-51.60
CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737321	0	31	-1.0	-52.97	274.96	1.98	-50.99
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737322	0	31	-1.0	-52.73	269.55	2.94	-49.79
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC(C)C	REAL250004737323	0	36	-1.0	-50.54	300.95	3.70	-46.84
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1	REAL250004737324	0	31	-1.0	-53.92	282.43	1.71	-52.21
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004737325	0	35	-1.0	-51.35	294.41	4.07	-47.28
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)=C(C)O1	REAL250004737326	0	34	-1.0	-54.96	300.25	3.74	-51.22
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CSCC#N	REAL250004737327	0	29	-1.0	-53.08	284.26	2.70	-50.38
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CN1C	REAL250004737328	0	32	-1.0	-55.61	282.09	3.88	-51.73
COC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737329	0	32	-1.0	-46.65	289.89	-1.26	-47.91
CSC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737330	0	31	-1.0	-52.70	282.00	2.64	-50.06
CCSCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737331	0	34	-1.0	-48.47	306.59	3.76	-44.71
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)O1	REAL250004737332	0	34	-1.0	-55.97	303.42	3.72	-52.25
CCC1=NNC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)=C1	REAL250004737333	0	34	-1.0	-49.18	302.12	1.82	-47.36
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC1CCCO1	REAL250004737334	0	38	-1.0	-52.77	318.30	2.72	-50.05
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1COCCO1	REAL250004737335	0	33	-1.0	-51.96	285.51	1.04	-50.92
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC(C)(F)F	REAL250004737336	0	33	-1.0	-48.63	294.50	3.32	-45.31
COCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737337	0	34	-1.0	-52.13	295.56	1.47	-50.66
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737338	0	34	-1.0	-53.62	295.19	2.69	-50.93
CCOCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737339	0	37	-1.0	-52.03	317.41	2.44	-49.59
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCOC(C)C	REAL250004737340	0	37	-1.0	-48.91	316.19	2.42	-46.49
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737341	0	32	-1.0	-60.07	283.37	2.50	-57.57
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)COCC1CC1	REAL250004737342	0	35	-1.0	-53.56	306.64	3.57	-49.99
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)C=C1	REAL250004737343	0	34	-1.0	-55.64	299.42	4.71	-50.93
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CCCC1	REAL250004737344	0	37	-1.0	-51.35	303.58	4.27	-47.08
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1=CSC=C1	REAL250004737345	0	31	-1.0	-50.09	290.39	3.57	-46.52
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC1C	REAL250004737346	0	31	-1.0	-52.63	272.28	3.09	-49.54
CCCCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737347	0	42	-1.0	-50.28	337.91	5.74	-44.54
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737348	0	36	-1.0	-50.27	291.07	4.02	-46.25
CCCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737349	0	39	-1.0	-50.21	326.38	4.75	-45.46
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737350	0	34	-1.0	-57.76	301.20	-0.05	-57.81
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CCCO1	REAL250004737351	0	35	-1.0	-57.05	296.07	2.87	-54.18
CCOC1CC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737352	0	35	-1.0	-50.58	306.47	2.32	-48.26
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CN=CN=C1C	REAL250004737353	0	32	-1.0	-46.22	284.39	2.69	-43.53
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737354	0	34	-1.0	-48.95	299.32	0.15	-48.80
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)O1	REAL250004737355	0	31	-1.0	-56.20	281.94	2.93	-53.27
C=CCSCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737356	0	32	-1.0	-51.64	297.73	3.52	-48.12
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)OC=C1	REAL250004737357	0	31	-1.0	-55.73	277.91	2.79	-52.94
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)N1C	REAL250004737358	0	35	-1.0	-56.56	301.84	4.56	-52.00
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC1=CC=CO1	REAL250004737359	0	34	-1.0	-50.68	302.55	3.54	-47.14
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737360	0	33	-1.0	-49.77	299.12	2.77	-47.00
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)COC1CCCC1	REAL250004737361	0	38	-1.0	-53.78	319.91	4.03	-49.75
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737362	0	37	-1.0	-48.79	319.92	0.97	-47.82
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCN1C=CC=N1	REAL250004737363	0	34	-1.0	-50.29	302.80	2.60	-47.69
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737364	0	34	-1.0	-60.07	296.66	1.65	-58.42
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CSC(C)C	REAL250004737365	0	34	-1.0	-51.96	303.19	3.59	-48.37
CSCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737366	0	28	-1.0	-51.50	263.45	2.07	-49.43
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737367	0	33	-1.0	-51.05	279.06	2.94	-48.11
CSCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737368	0	31	-1.0	-48.28	285.12	2.88	-45.40
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004737369	0	33	-1.0	-51.39	280.82	2.84	-48.55
CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737370	0	33	-1.0	-50.42	283.39	3.18	-47.24
CCCCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737371	0	42	-1.0	-50.07	347.88	5.53	-44.54
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CC1	REAL250004737372	0	31	-1.0	-51.28	270.90	3.35	-47.93
CCCSCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737373	0	34	-1.0	-51.42	306.42	3.76	-47.66
CC(=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C)C1CC1	REAL250004737374	0	35	-1.0	-52.78	297.31	4.39	-48.39
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C=C1CCCC1	REAL250004737375	0	35	-1.0	-54.83	295.40	4.43	-50.40
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737376	0	31	-1.0	-53.25	273.33	1.73	-51.52
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)=C1	REAL250004737377	0	34	-1.0	-50.23	298.89	2.75	-47.48
CCOC(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737378	0	37	-1.0	-54.05	311.66	3.34	-50.71
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)OCC(C)C	REAL250004737379	0	40	-1.0	-53.93	336.79	4.17	-49.76
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737380	0	37	-1.0	-52.43	312.90	4.50	-47.93
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CS(C)(=O)=O	REAL250004737381	0	30	-1.0	-65.65	281.92	-1.32	-66.97
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)OCC1CC1	REAL250004737382	0	38	-1.0	-54.05	326.62	4.29	-49.76
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737383	0	31	-1.0	-53.25	273.33	1.73	-51.52
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)C1CC1	REAL250004737384	0	37	-1.0	-50.23	308.28	4.46	-45.77
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)COC(C)C	REAL250004737385	0	34	-1.0	-53.30	295.24	2.72	-50.58
C=CCCOCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737386	0	35	-1.0	-52.61	309.28	3.35	-49.26
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CNC(=O)C1	REAL250004737387	0	32	-1.0	-47.01	280.94	-0.78	-47.79
CCCOCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737388	0	34	-1.0	-52.96	296.46	2.78	-50.18
CCCCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737389	0	40	-1.0	-53.51	338.19	4.26	-49.25
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)COCCC(C)C	REAL250004737390	0	40	-1.0	-52.67	335.53	4.08	-48.59
COCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737391	0	37	-1.0	-49.90	317.06	2.25	-47.65
C=CCCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737392	0	38	-1.0	-53.22	329.50	4.04	-49.18
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)S1	REAL250004737393	0	30	-1.0	-53.17	285.69	1.99	-51.18
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737394	0	34	-1.0	-53.29	294.41	2.56	-50.73
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=NN1C	REAL250004737395	0	31	-1.0	-49.38	276.95	2.17	-47.21
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1=CN(C)N=C1	REAL250004737396	0	34	-1.0	-53.93	303.22	2.41	-51.52
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737397	0	36	-1.0	-52.19	295.05	3.33	-48.86
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCCCCC1	REAL250004737398	0	40	-1.0	-52.37	313.29	4.84	-47.53
COC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737399	0	34	-1.0	-52.47	293.20	2.27	-50.20
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCOCC1	REAL250004737400	0	38	-1.0	-50.53	307.41	2.19	-48.34
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737401	0	39	-1.0	-50.24	318.34	4.43	-45.81
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)CC(C)C	REAL250004737402	0	42	-1.0	-50.38	335.50	4.94	-45.44
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCCOC1	REAL250004737403	0	35	-1.0	-49.52	293.57	1.80	-47.72
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CSC=N1	REAL250004737404	0	27	-1.0	-57.93	263.31	1.02	-56.91
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737405	0	34	-1.0	-53.72	291.40	3.82	-49.90
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)N=CO1	REAL250004737406	0	30	-1.0	-56.29	272.84	-0.56	-56.85
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCCC1	REAL250004737407	0	37	-1.0	-53.06	302.77	4.03	-49.03
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004737408	0	27	-1.0	-56.30	254.85	-1.39	-57.69
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1=CCCCC1	REAL250004737409	0	38	-1.0	-51.82	316.28	4.85	-46.97
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCCC(C)(C)C	REAL250004737410	0	42	-1.0	-50.89	338.62	4.87	-46.02
CCC(CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C)C(C)C	REAL250004737411	0	42	-1.0	-50.95	328.59	4.63	-46.32
COCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737412	0	34	-1.0	-48.59	293.77	1.40	-47.19
C=CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737413	0	32	-1.0	-53.25	287.87	2.56	-50.69
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737414	0	34	-1.0	-55.00	300.56	2.32	-52.68
CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)C=N1	REAL250004737415	0	34	-1.0	-53.99	303.94	2.58	-51.41
CCCCOCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737416	0	37	-1.0	-52.77	317.96	3.57	-49.20
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CCOCC1	REAL250004737417	0	38	-1.0	-49.89	311.30	2.51	-47.38
CSCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737418	0	34	-1.0	-48.61	303.53	3.43	-45.18
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737419	0	31	-1.0	-50.01	274.70	2.96	-47.05
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCCC(C)C1	REAL250004737420	0	40	-1.0	-52.24	323.40	4.79	-47.45
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004737421	0	34	-1.0	-50.54	293.50	3.97	-46.57
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)C(C)C	REAL250004737422	0	36	-1.0	-50.47	294.96	3.50	-46.97
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCSCC1	REAL250004737423	0	35	-1.0	-48.93	301.96	3.92	-45.01
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)C(C)(C)C	REAL250004737424	0	39	-1.0	-49.60	306.87	3.86	-45.74
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737425	0	34	-1.0	-54.50	286.84	2.18	-52.32
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC2CCC1O2	REAL250004737426	0	36	-1.0	-48.97	294.01	1.96	-47.01
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737427	0	36	-1.0	-51.29	300.56	3.69	-47.60
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)N=NN1C	REAL250004737428	0	33	-1.0	-56.77	293.95	0.75	-56.02
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC(C)(C)C	REAL250004737429	0	39	-1.0	-50.84	317.12	4.09	-46.75
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004737430	0	32	-1.0	-51.60	275.50	3.59	-48.01
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)N=CO1	REAL250004737431	0	33	-1.0	-56.48	294.76	0.04	-56.44
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CCOC1	REAL250004737432	0	35	-1.0	-51.09	294.18	1.87	-49.22
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC(C)CC1	REAL250004737433	0	40	-1.0	-52.59	316.87	4.63	-47.96
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)C1=CC=CO1	REAL250004737434	0	34	-1.0	-53.98	301.24	3.81	-50.17
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004737435	0	34	-1.0	-51.30	288.29	3.70	-47.60
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737436	0	39	-1.0	-49.08	307.81	4.01	-45.07
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737437	0	31	-1.0	-52.82	275.07	3.02	-49.80
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737438	0	33	-1.0	-51.96	288.81	3.12	-48.84
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)C1CCCC1	REAL250004737439	0	40	-1.0	-52.48	320.18	4.94	-47.54
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)CC1	REAL250004737440	0	34	-1.0	-53.74	293.30	3.59	-50.15
CC1=CSC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737441	0	31	-1.0	-53.58	286.08	3.57	-50.01
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)O1	REAL250004737442	0	34	-1.0	-56.70	299.83	3.62	-53.08
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC1CCC1	REAL250004737443	0	37	-1.0	-50.85	310.11	4.49	-46.36
C=CCOCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737444	0	38	-1.0	-52.02	330.32	3.01	-49.01
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004737445	0	30	-1.0	-52.92	268.15	1.51	-51.41
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC(F)(F)F	REAL250004737446	0	30	-1.0	-45.19	280.02	2.80	-42.39
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)C1CC1	REAL250004737447	0	34	-1.0	-50.80	290.88	3.78	-47.02
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC1=COC=C1	REAL250004737448	0	34	-1.0	-51.47	302.54	3.38	-48.09
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)CC(C)C	REAL250004737449	0	42	-1.0	-52.49	329.49	4.59	-47.90
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=NC=CC=C1C	REAL250004737450	0	33	-1.0	-57.87	289.90	2.81	-55.06
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)CCC1	REAL250004737451	0	37	-1.0	-53.82	304.08	3.93	-49.89
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1C(C)(C)C1(C)C	REAL250004737452	0	40	-1.0	-53.15	319.90	4.81	-48.34
CCOCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737453	0	34	-1.0	-48.57	295.92	1.67	-46.90
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC1CCOC1	REAL250004737454	0	38	-1.0	-51.76	315.84	2.42	-49.34
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCC1	REAL250004737455	0	34	-1.0	-52.85	285.64	3.46	-49.39
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737456	0	34	-1.0	-50.44	296.20	3.75	-46.69
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)COC1CCOC1	REAL250004737457	0	36	-1.0	-52.57	310.39	1.43	-51.14
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC12CCCC2	REAL250004737458	0	38	-1.0	-53.85	312.98	5.12	-48.73
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC(F)(F)C1	REAL250004737459	0	31	-1.0	-46.14	280.35	3.09	-43.05
CCCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)CC1	REAL250004737460	0	37	-1.0	-54.55	314.46	4.55	-50.00
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-])=C1	REAL250004741308	0	30	-1.0	-49.76	296.33	2.41	-47.35
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741310	0	32	-1.0	-47.37	301.65	3.23	-44.14
CCC(C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1)C(C)C	REAL250004741311	0	37	-1.0	-46.67	316.16	4.40	-42.27
CC(=CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1)C(C)C	REAL250004741312	0	35	-1.0	-49.57	313.75	3.80	-45.77
CC(C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1)=C1CC1	REAL250004741313	0	30	-1.0	-51.45	290.65	3.56	-47.89
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC(F)C2)=C1	REAL250004741314	0	29	-1.0	-49.56	279.12	2.63	-46.93
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741315	0	28	-1.0	-46.61	273.72	2.05	-44.56
CC1CC(C)(C(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)C1	REAL250004741316	0	35	-1.0	-50.47	306.47	3.50	-46.97
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)CCO1	REAL250004741317	0	31	-1.0	-49.61	290.41	1.91	-47.70
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC(N)=O)=C1	REAL250004741318	0	29	-1.0	-48.64	283.42	-1.93	-50.57
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC2F)=C1	REAL250004741319	0	26	-1.0	-44.95	263.05	2.12	-42.83
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)CN2N=CN=N2)=C1	REAL250004741320	0	27	-1.0	-49.28	276.07	0.40	-48.88
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741321	0	35	-1.0	-47.77	319.44	4.01	-43.76
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C=CC2CC2)=C1	REAL250004741322	0	30	-1.0	-50.19	291.30	3.43	-46.76
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(F)CC2CC2)=C1	REAL250004741323	0	32	-1.0	-47.18	305.61	3.61	-43.57
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2COC(=O)N2)=C1	REAL250004741324	0	28	-1.0	-47.37	278.17	-2.17	-49.54
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2COC(=O)N2)=C1	REAL250004741325	0	28	-1.0	-47.34	278.12	-2.17	-49.51
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741326	0	33	-1.0	-51.26	307.12	4.13	-47.13
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCOC2CC2)=C1	REAL250004741327	0	33	-1.0	-45.99	311.64	2.06	-43.93
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)CC(F)C1	REAL250004741328	0	32	-1.0	-55.16	295.84	3.14	-52.02
CCSC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741329	0	32	-1.0	-49.95	308.72	3.14	-46.81
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741330	0	29	-1.0	-49.89	277.64	2.70	-47.19
CC(C)CC(F)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741331	0	34	-1.0	-47.07	310.67	3.29	-43.78
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741332	0	29	-1.0	-46.05	297.06	3.10	-42.95
CCC(CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1)OC	REAL250004741333	0	35	-1.0	-50.17	313.92	2.81	-47.36
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741334	0	35	-1.0	-50.05	318.09	4.02	-46.03
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C23CC(C2)CO3)=C1	REAL250004741335	0	31	-1.0	-52.30	289.90	1.18	-51.12
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)=C1	REAL250004741336	0	33	-1.0	-48.51	299.73	3.68	-44.83
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CC(=O)C2)=C1	REAL250004741337	0	31	-1.0	-48.44	296.38	2.39	-46.05
CC(C)(CC#N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741338	0	32	-1.0	-41.71	303.21	2.63	-39.08
CC1(F)CC(C(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)C1	REAL250004741339	0	32	-1.0	-45.85	299.91	3.21	-42.64
CCSCC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741340	0	29	-1.0	-48.91	290.26	2.57	-46.34
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)O1	REAL250004741341	0	33	-1.0	-53.04	302.99	2.60	-50.44
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC23CC(C2)C3)=C1	REAL250004741342	0	33	-1.0	-49.13	299.97	3.95	-45.18
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741343	0	33	-1.0	-50.13	315.57	4.06	-46.07
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CC=CC2)=C1	REAL250004741344	0	33	-1.0	-48.46	301.77	3.76	-44.70
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCCCCF)=C1	REAL250004741345	0	34	-1.0	-48.68	316.82	3.71	-44.97
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC(=O)CO2)=C1	REAL250004741346	0	29	-1.0	-47.74	284.84	0.89	-46.85
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](F)C3)=C1	REAL250004741347	0	30	-1.0	-52.38	291.32	3.31	-49.07
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CCCOC2)=C1	REAL250004741348	0	31	-1.0	-49.86	290.43	1.45	-48.41
C=CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)CCC1	REAL250004741349	0	33	-1.0	-50.88	300.85	3.81	-47.07
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=CC=CC(C#N)=C3)C[C@H]12	REAL250004741350	0	33	-1.0	-51.20	304.35	3.82	-47.38
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2COC(=O)O2)=C1	REAL250004741351	0	27	-1.0	-48.74	274.32	1.68	-47.06
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741352	0	29	-1.0	-50.60	278.69	1.32	-49.28
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)=C1	REAL250004741353	0	33	-1.0	-49.57	298.73	3.77	-45.80
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)=C1	REAL250004741354	0	26	-1.0	-47.77	267.75	2.22	-45.55
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)=C1	REAL250004741355	0	26	-1.0	-48.28	267.77	2.22	-46.06
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CC=CC(C#N)=C3)C[C@@H]12	REAL250004741356	0	33	-1.0	-51.76	305.71	3.86	-47.90
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)O2)=C1	REAL250004741357	0	29	-1.0	-53.95	284.12	2.59	-51.36
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(F)C2CCC2)=C1	REAL250004741358	0	32	-1.0	-47.50	296.57	3.30	-44.20
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C23CC(C2)OC3)=C1	REAL250004741359	0	31	-1.0	-47.40	290.01	1.03	-46.37
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)[C@H]1C	REAL250004741360	0	32	-1.0	-47.88	288.33	3.84	-44.04
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741361	0	33	-1.0	-48.53	296.32	1.22	-47.31
CC(C)(F)CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741362	0	34	-1.0	-47.44	311.23	3.33	-44.11
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)CN2C=NC=N2)=C1	REAL250004741363	0	28	-1.0	-52.94	280.71	3.10	-49.84
C#CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741364	0	28	-1.0	-52.11	286.11	2.12	-49.99
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741365	0	28	-1.0	-51.13	279.12	3.19	-47.94
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)=C1	REAL250004741366	0	27	-1.0	-47.67	270.20	-2.40	-50.07
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C=CC2CCC2)=C1	REAL250004741367	0	33	-1.0	-50.15	307.74	3.96	-46.19
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)O1	REAL250004741368	0	28	-1.0	-49.69	282.51	-1.03	-50.72
CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1Br	REAL250004741369	0	21	-1.0	-49.63	221.08	0.80	-48.83
CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1Br	REAL250004741370	0	24	-1.0	-49.90	241.40	1.61	-48.29
O=C([N-]S(=O)(=O)C1=CC=C2CCCC2=C1)C1=CC=CO1	REAL250004741371	0	32	-1.0	-56.01	290.48	3.05	-52.96
O=C([N-]S(=O)(=O)C1=CC=C2CCCC2=C1)C1CC1	REAL250004741372	0	32	-1.0	-53.09	280.97	3.54	-49.55
CC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741373	0	37	-1.0	-51.17	308.64	4.13	-47.04
CCCCCC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741374	0	40	-1.0	-51.37	334.91	5.09	-46.28
O=C([N-]S(=O)(=O)C1=CC=C2CCCC2=C1)C1=COC=C1	REAL250004741375	0	32	-1.0	-55.92	290.79	3.04	-52.88
O=C([N-]S(=O)(=O)C1=CC=C2CCCC2=C1)C1CCC1	REAL250004741376	0	35	-1.0	-53.06	297.19	4.05	-49.01
O=C([N-]S(=O)(=O)C1=CC=C2CCCC2=C1)C1CCCC1	REAL250004741377	0	38	-1.0	-53.07	313.52	4.64	-48.43
CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741378	0	40	-1.0	-50.11	323.65	4.65	-45.46
CCOCC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741379	0	35	-1.0	-53.68	305.03	3.10	-50.58
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741380	0	35	-1.0	-53.87	299.90	4.07	-49.80
CC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741381	0	40	-1.0	-51.56	330.98	4.82	-46.74
CSC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741382	0	35	-1.0	-53.49	311.93	3.76	-49.73
COCCCC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741383	0	38	-1.0	-52.89	325.59	2.59	-50.30
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741384	0	38	-1.0	-54.45	325.22	3.80	-50.65
CC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741385	0	35	-1.0	-53.62	302.31	4.21	-49.41
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741386	0	40	-1.0	-51.20	324.94	5.33	-45.87
CSCC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741387	0	32	-1.0	-52.19	293.48	3.19	-49.00
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741388	0	37	-1.0	-52.13	309.09	4.06	-48.07
CSCCC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741389	0	35	-1.0	-49.28	315.19	4.00	-45.28
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741390	0	37	-1.0	-52.53	310.89	3.95	-48.58
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741391	0	34	-1.0	-51.59	290.96	3.42	-48.17
CCCCC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741392	0	37	-1.0	-51.46	313.41	4.30	-47.16
CCCC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741393	0	34	-1.0	-51.28	291.95	3.52	-47.76
O=C(CC1CC1)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741394	0	35	-1.0	-51.87	301.36	4.30	-47.57
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741395	0	35	-1.0	-53.94	303.36	2.84	-51.10
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741396	0	35	-1.0	-53.94	303.36	2.84	-51.10
CC(C)OCC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741397	0	38	-1.0	-54.08	325.26	3.84	-50.24
CCCOCC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741398	0	38	-1.0	-53.65	326.53	3.91	-49.74
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741399	0	38	-1.0	-54.10	324.44	3.68	-50.42
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741400	0	40	-1.0	-53.35	325.07	4.44	-48.91
COC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741401	0	38	-1.0	-53.42	323.23	3.38	-50.04
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741402	0	38	-1.0	-54.82	321.43	4.94	-49.88
O=C([N-]S(=O)(=O)C1=CC=C2CCCC2=C1)C1=COC=N1	REAL250004741403	0	31	-1.0	-57.38	285.31	-0.44	-57.82
COCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741404	0	38	-1.0	-49.58	323.80	2.52	-47.06
C=CCOCC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741405	0	36	-1.0	-53.94	317.90	3.68	-50.26
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741406	0	35	-1.0	-51.08	304.76	4.08	-47.00
O=C(CCC1CC1)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741407	0	38	-1.0	-51.47	323.57	5.09	-46.38
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741408	0	40	-1.0	-51.69	324.99	4.62	-47.07
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741409	0	38	-1.0	-55.30	316.86	3.29	-52.01
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741410	0	40	-1.0	-52.36	330.59	4.81	-47.55
O=C([N-]S(=O)(=O)C1=CC=C2CCCC2=C1)C1CC=CC1	REAL250004741411	0	36	-1.0	-52.38	305.97	4.54	-47.84
O=C(CC1CCC1)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741412	0	38	-1.0	-52.37	318.33	4.82	-47.55
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741413	0	35	-1.0	-53.87	305.09	4.12	-49.75
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C3CCCC3=C2)CC1	REAL250004741414	0	38	-1.0	-55.00	323.48	4.74	-50.26
O=C([N-]S(=O)(=O)C1=CC=C2CCCC2=C1)C1=COCC1	REAL250004741415	0	34	-1.0	-54.06	298.21	2.63	-51.43
CC(C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1)C1CC1	REAL250004741416	0	38	-1.0	-51.92	320.91	4.88	-47.04
CCOCCC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741417	0	38	-1.0	-49.43	325.98	2.80	-46.63
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C3CCCC3=C2)CCC1	REAL250004741418	0	38	-1.0	-54.10	315.67	4.59	-49.51
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741419	0	38	-1.0	-51.35	326.22	4.87	-46.48
O=C([N-]S(=O)(=O)C1=CC=C2CCCC2=C1)C1=CCCC1	REAL250004741420	0	36	-1.0	-55.79	308.49	4.64	-51.15
O=C(C=C1CCC1)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741421	0	36	-1.0	-55.56	309.60	4.76	-50.80
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741422	0	35	-1.0	-54.98	300.85	4.12	-50.86
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=C3CCCC3=C2)C1	REAL250004741423	0	38	-1.0	-53.00	316.90	4.64	-48.36
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C3CCCC3=C2)CC1	REAL250004741424	0	35	-1.0	-53.77	300.67	4.21	-49.56
CSC=CC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741425	0	33	-1.0	-52.87	306.07	3.67	-49.20
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741426	0	38	-1.0	-53.17	317.54	4.75	-48.42
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741427	0	38	-1.0	-53.24	317.57	4.75	-48.49
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C3CCCC3=C2)COC1	REAL250004741428	0	36	-1.0	-49.11	307.67	1.88	-47.23
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741429	0	35	-1.0	-49.28	309.10	0.44	-48.84
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741430	0	36	-1.0	-52.87	319.20	4.82	-48.05
CC1(CC(=O)[N-]S(=O)(=O)C2=CC=C3CCCC3=C2)CC1	REAL250004741431	0	38	-1.0	-51.77	321.36	4.80	-46.97
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741432	0	40	-1.0	-51.37	326.87	4.79	-46.58
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741433	0	35	-1.0	-53.71	302.32	4.21	-49.50
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741434	0	37	-1.0	-51.66	317.72	4.06	-47.60
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741435	0	35	-1.0	-53.64	302.32	4.21	-49.43
O=C([N-]S(=O)(=O)C1=CC=C2CCCC2=C1)C1(F)CCC1	REAL250004741436	0	35	-1.0	-51.72	303.61	4.08	-47.64
CCC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741437	0	31	-1.0	-50.98	270.45	2.76	-48.22
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741438	0	38	-1.0	-55.35	321.82	4.82	-50.53
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741439	0	38	-1.0	-53.85	323.74	4.98	-48.87
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741440	0	38	-1.0	-53.70	321.43	4.83	-48.87
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741441	0	38	-1.0	-52.15	319.61	4.35	-47.80
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741442	0	38	-1.0	-53.32	318.24	4.98	-48.34
N#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741443	0	35	-1.0	-54.79	312.77	4.04	-50.75
CC1CC1CC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741444	0	38	-1.0	-52.11	320.69	4.93	-47.18
O=C([N-]S(=O)(=O)C1=CC=C2CCCC2=C1)C1CC12CC2	REAL250004741445	0	36	-1.0	-54.17	313.38	5.01	-49.16
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C3CCCC3=C2)CC1F	REAL250004741446	0	35	-1.0	-48.93	306.84	4.29	-44.64
O=C([N-]S(=O)(=O)C1=CC=C2CCCC2=C1)C1(F)CC1	REAL250004741447	0	32	-1.0	-51.44	287.61	3.59	-47.85
COC1(C(=O)[N-]S(=O)(=O)C2=CC=C3CCCC3=C2)CC1	REAL250004741448	0	36	-1.0	-52.06	311.28	2.72	-49.34
O=C([N-]S(=O)(=O)C1=CC=C2CCCC2=C1)C1(CF)CC1	REAL250004741449	0	35	-1.0	-56.99	304.86	4.61	-52.38
CCCC=CC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741450	0	38	-1.0	-53.65	326.59	4.90	-48.75
CC(CF)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741451	0	34	-1.0	-46.63	296.76	3.54	-43.09
COCC=CC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741452	0	36	-1.0	-54.63	317.36	2.40	-52.23
O=C(COC1CC1)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741453	0	36	-1.0	-54.59	315.36	3.89	-50.70
O=C([N-]S(=O)(=O)C1=CC=C2CCCC2=C1)C1CCC1F	REAL250004741454	0	35	-1.0	-52.07	303.78	4.14	-47.93
O=C([N-]S(=O)(=O)C1=CC=C2CCCC2=C1)[C@@H]1C[C@H]1CF	REAL250004741455	0	35	-1.0	-55.82	308.97	4.35	-51.47
CC(C)(CF)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741456	0	37	-1.0	-47.09	315.85	4.04	-43.05
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741457	0	33	-1.0	-47.64	301.93	3.96	-43.68
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741458	0	33	-1.0	-60.25	297.90	3.84	-56.41
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004741459	0	38	-1.0	-51.19	326.41	4.76	-46.43
CC(C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1)=C1CC1	REAL250004741460	0	36	-1.0	-55.50	315.32	5.08	-50.42
C=C(C)CCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757764	0	35	-1.0	-49.72	325.08	4.47	-45.25
CC(C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1)=C1CC1	REAL250004757765	0	33	-1.0	-53.83	313.98	4.81	-49.02
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CC(F)C2)=C1	REAL250004757766	0	32	-1.0	-48.44	302.45	3.85	-44.59
CCC(F)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757767	0	31	-1.0	-49.32	297.09	3.29	-46.03
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CCC(N)=O)=C1	REAL250004757768	0	32	-1.0	-50.67	306.78	-0.69	-51.36
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CC2F)=C1	REAL250004757769	0	29	-1.0	-55.32	285.83	3.32	-52.00
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C=CC2CC2)=C1	REAL250004757770	0	33	-1.0	-52.57	314.67	4.67	-47.90
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757771	0	32	-1.0	-51.91	301.00	3.93	-47.98
CCSCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757772	0	32	-1.0	-51.46	313.67	3.79	-47.67
CO[C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757773	0	32	-1.0	-53.04	302.06	2.44	-50.60
C[C@H]1C(C(=O)[N-]S(=O)(=O)CC2=CC=CC(C#N)=C2)[C@H]1C	REAL250004757774	0	35	-1.0	-50.91	311.83	4.60	-46.31
C#CCOCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757775	0	31	-1.0	-54.86	309.48	3.23	-51.63
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757776	0	31	-1.0	-53.10	302.50	4.38	-48.72
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)=C1	REAL250004757777	0	30	-1.0	-49.36	294.00	-1.07	-50.43
O=C([N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1)C1CC1	REAL250004757778	0	33	-1.0	-51.86	289.90	4.04	-47.82
CC(C)CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL250004757779	0	38	-1.0	-50.03	317.58	4.63	-45.40
O=C([N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1)C1CCC1	REAL250004757780	0	36	-1.0	-51.85	306.09	4.55	-47.30
CCOCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL250004757781	0	36	-1.0	-52.67	313.93	3.61	-49.06
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL250004757782	0	36	-1.0	-52.68	308.69	4.57	-48.11
CC1CC1C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL250004757783	0	36	-1.0	-52.45	311.25	4.72	-47.73
CSCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL250004757784	0	33	-1.0	-51.09	302.42	3.69	-47.40
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL250004757785	0	38	-1.0	-51.04	318.03	4.56	-46.48
CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL250004757786	0	29	-1.0	-49.52	259.07	2.45	-47.07
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL250004757787	0	38	-1.0	-51.26	319.81	4.45	-46.81
CC(C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL250004757788	0	35	-1.0	-50.41	299.90	3.92	-46.49
CCCCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL250004757789	0	38	-1.0	-50.32	322.35	4.81	-45.51
CCCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL250004757790	0	35	-1.0	-50.17	300.85	4.03	-46.14
O=C(CC1CC1)[N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL250004757791	0	36	-1.0	-50.73	310.31	4.80	-45.93
COC(C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL250004757792	0	36	-1.0	-52.86	312.06	3.39	-49.47
COC(C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL250004757793	0	36	-1.0	-52.86	312.06	3.39	-49.47
C=CCCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL250004757794	0	36	-1.0	-49.85	313.67	4.59	-45.26
CCC=CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL250004757795	0	36	-1.0	-52.65	314.03	4.62	-48.03
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL250004757796	0	36	-1.0	-53.78	309.79	4.62	-49.16
CC1(C(=O)[N-]S(=O)(=O)C2=CC3=CC=CC=C3CC2)CC1	REAL250004757797	0	36	-1.0	-52.52	309.60	4.70	-47.82
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL250004757798	0	36	-1.0	-52.47	311.33	4.72	-47.75
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL250004757799	0	36	-1.0	-52.45	311.29	4.71	-47.74
CCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL250004757800	0	32	-1.0	-49.79	279.36	3.26	-46.53
O=C([N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1)C1(F)CC1	REAL250004757801	0	33	-1.0	-50.15	296.58	4.08	-46.07
CC(CF)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL250004757802	0	35	-1.0	-45.61	305.88	4.04	-41.57
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL250004757803	0	35	-1.0	-48.95	307.33	4.07	-44.88
O=C([N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1)C1CC1F	REAL250004757804	0	33	-1.0	-55.92	296.11	4.10	-51.82
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL250004757805	0	36	-1.0	-52.47	311.33	4.72	-47.75
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL250004757806	0	36	-1.0	-52.93	312.32	3.33	-49.60
CC(=O)[N-]S(=O)(=O)C1=CC=C(CNC(C)=O)S1	REAL250004757807	0	28	-1.0	-49.66	279.23	-1.80	-51.46
CCC(=O)[N-]S(=O)(=O)C1=CC=C(CNC(C)=O)S1	REAL250004757808	0	31	-1.0	-49.99	299.50	-0.97	-50.96
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CC=CO2)=C1Cl	REAL250004757809	0	25	-1.0	-61.05	262.43	0.72	-60.33
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC2)=C1Cl	REAL250004757810	0	25	-1.0	-57.89	252.89	1.22	-56.67
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2)=C1Cl	REAL250004757811	0	28	-1.0	-61.91	281.04	2.76	-59.15
CC(C)CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004757812	0	30	-1.0	-56.20	281.61	1.74	-54.46
CCCCCC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004757813	0	33	-1.0	-56.39	307.88	2.70	-53.69
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=COC=C2)=C1Cl	REAL250004757814	0	25	-1.0	-60.89	262.74	0.72	-60.17
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CCC2)=C1Cl	REAL250004757815	0	28	-1.0	-57.96	269.08	1.72	-56.24
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CCCC2)=C1Cl	REAL250004757816	0	31	-1.0	-58.08	286.46	2.25	-55.83
CN1C=NC(S(=O)(=O)[N-]C(=O)CC(C)(C)C)=C1Cl	REAL250004757817	0	33	-1.0	-55.19	296.58	2.26	-52.93
CCOCC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004757818	0	28	-1.0	-58.75	277.96	0.72	-58.03
CC(C)=CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004757819	0	28	-1.0	-59.18	272.82	1.67	-57.51
CC(C)CCC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004757820	0	33	-1.0	-56.64	303.95	2.43	-54.21
CSC(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004757821	0	28	-1.0	-58.60	285.00	1.37	-57.23
COCCCC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004757822	0	31	-1.0	-57.86	298.56	0.20	-57.66
CCOC(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004757823	0	31	-1.0	-59.43	298.18	1.41	-58.02
CC1CC1C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004757824	0	28	-1.0	-58.62	274.26	1.89	-56.73
CCC(CC)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004757825	0	33	-1.0	-56.09	297.91	2.94	-53.15
CSCC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004757826	0	25	-1.0	-57.35	266.45	0.80	-56.55
CCC(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004757827	0	30	-1.0	-57.16	282.05	1.67	-55.49
CSCCC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004757828	0	28	-1.0	-54.25	288.12	1.61	-52.64
CN1C=NC(S(=O)(=O)[N-]C(=O)C(C)(C)C)=C1Cl	REAL250004757829	0	30	-1.0	-57.48	283.82	1.56	-55.92
CC(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004757830	0	27	-1.0	-56.56	263.93	1.03	-55.53
CCCCC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004757831	0	30	-1.0	-56.53	286.38	1.91	-54.62
CCCC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004757832	0	27	-1.0	-56.49	264.88	1.13	-55.36
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2CC2)=C1Cl	REAL250004757833	0	28	-1.0	-56.90	273.31	1.97	-54.93
COC(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004757834	0	28	-1.0	-59.15	276.33	0.45	-58.70
COC(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004757835	0	28	-1.0	-59.15	276.33	0.45	-58.70
CC(C)OCC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004757836	0	31	-1.0	-59.08	298.23	1.45	-57.63
CCCOCC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004757837	0	31	-1.0	-58.64	299.46	1.52	-57.12
CCC(OC)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004757838	0	31	-1.0	-59.30	292.99	1.14	-58.16
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004757839	0	33	-1.0	-58.23	298.04	2.05	-56.18
COC(C)CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004757840	0	31	-1.0	-58.66	296.20	0.99	-57.67
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004757841	0	31	-1.0	-59.78	294.39	2.56	-57.22
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=COC=N2)=C1Cl	REAL250004757842	0	24	-1.0	-62.11	257.25	-2.77	-64.88
COCC(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004757843	0	31	-1.0	-54.74	296.76	0.13	-54.61
C=CCOCC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004757844	0	29	-1.0	-58.71	290.86	1.29	-57.42
C=CCCC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004757845	0	28	-1.0	-56.06	277.70	1.70	-54.36
CN1C=NC(S(=O)(=O)[N-]C(=O)CCC2CC2)=C1Cl	REAL250004757846	0	31	-1.0	-56.35	295.49	2.76	-53.59
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004757847	0	33	-1.0	-56.72	297.95	2.23	-54.49
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004757848	0	31	-1.0	-60.19	289.83	0.90	-59.29
CCCC(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004757849	0	33	-1.0	-57.38	303.56	2.42	-54.96
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC=CC2)=C1Cl	REAL250004757850	0	29	-1.0	-56.95	277.87	2.22	-54.73
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2CCC2)=C1Cl	REAL250004757851	0	31	-1.0	-57.19	290.27	2.50	-54.69
CCC=CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004757852	0	28	-1.0	-58.90	278.06	1.73	-57.17
CCC1(C(=O)[N-]S(=O)(=O)C2=C(Cl)N(C)C=N2)CC1	REAL250004757853	0	31	-1.0	-59.96	296.29	2.34	-57.62
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=COCC2)=C1Cl	REAL250004757854	0	27	-1.0	-59.21	271.14	0.24	-58.97
CC(C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1)C1CC1	REAL250004757855	0	31	-1.0	-56.63	292.87	2.57	-54.06
CCOCCC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004757856	0	31	-1.0	-54.57	298.91	0.41	-54.16
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C)CCC2)=C1Cl	REAL250004757857	0	31	-1.0	-58.97	288.27	2.27	-56.70
C=CCCCC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004757858	0	31	-1.0	-56.36	299.19	2.48	-53.88
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CCCC2)=C1Cl	REAL250004757859	0	29	-1.0	-60.67	280.42	2.32	-58.35
CN1C=NC(S(=O)(=O)[N-]C(=O)C=C2CCC2)=C1Cl	REAL250004757860	0	29	-1.0	-60.40	281.54	2.43	-57.97
CC=C(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004757861	0	28	-1.0	-60.11	273.82	1.73	-58.38
CC1CC(C(=O)[N-]S(=O)(=O)C2=C(Cl)N(C)C=N2)C1	REAL250004757862	0	31	-1.0	-57.86	288.84	2.32	-55.54
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C)CC2)=C1Cl	REAL250004757863	0	28	-1.0	-58.72	273.66	1.83	-56.89
CSC=CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004757864	0	26	-1.0	-57.87	279.04	1.28	-56.59
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)=C1Cl	REAL250004757865	0	31	-1.0	-57.99	289.50	2.43	-55.56
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC2(C)C)=C1Cl	REAL250004757866	0	31	-1.0	-57.98	289.49	2.43	-55.55
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C)COC2)=C1Cl	REAL250004757867	0	29	-1.0	-54.03	279.55	-0.43	-54.46
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004757868	0	28	-1.0	-54.59	282.06	-1.95	-56.54
C#CCCCC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004757869	0	29	-1.0	-57.56	292.16	2.43	-55.13
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2(C)CC2)=C1Cl	REAL250004757870	0	31	-1.0	-56.59	293.30	2.47	-54.12
CCC(C)CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004757871	0	33	-1.0	-56.43	299.84	2.40	-54.03
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004757872	0	28	-1.0	-58.89	275.30	1.82	-57.07
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004757873	0	30	-1.0	-54.47	285.86	1.77	-52.70
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004757874	0	28	-1.0	-58.63	274.27	1.89	-56.74
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(F)CCC2)=C1Cl	REAL250004757875	0	28	-1.0	-56.37	275.56	1.75	-54.62
CCC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004757876	0	24	-1.0	-56.05	243.39	0.37	-55.68
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004757877	0	31	-1.0	-60.29	294.79	2.43	-57.86
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004757878	0	31	-1.0	-58.66	295.67	2.65	-56.01
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC2(F)F)=C1Cl	REAL250004757879	0	25	-1.0	-56.39	265.88	1.37	-55.02
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004757880	0	31	-1.0	-58.87	294.40	2.44	-56.43
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004757881	0	31	-1.0	-57.06	292.58	1.96	-55.10
CCC1CC1C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004757882	0	31	-1.0	-57.97	290.20	2.66	-55.31
CN1C=NC(S(=O)(=O)[N-]C(=O)CCCC#N)=C1Cl	REAL250004757883	0	28	-1.0	-59.42	285.74	1.65	-57.77
CC1CC1CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004757884	0	31	-1.0	-57.26	295.70	2.58	-54.68
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC23CC3)=C1Cl	REAL250004757885	0	29	-1.0	-59.22	285.33	2.68	-56.54
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C)CC2F)=C1Cl	REAL250004757886	0	28	-1.0	-53.88	278.80	1.96	-51.92
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(F)CC2)=C1Cl	REAL250004757887	0	25	-1.0	-56.49	259.55	1.27	-55.22
COC1(C(=O)[N-]S(=O)(=O)C2=C(Cl)N(C)C=N2)CC1	REAL250004757888	0	29	-1.0	-58.13	285.08	0.11	-58.02
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(CF)CC2)=C1Cl	REAL250004757889	0	28	-1.0	-61.91	277.85	2.22	-59.69
CCCC=CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004757890	0	31	-1.0	-58.85	299.56	2.51	-56.34
CC(CF)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004757891	0	27	-1.0	-51.96	269.91	1.15	-50.81
COCC=CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004757892	0	29	-1.0	-59.49	290.33	0.01	-59.48
CN1C=NC(S(=O)(=O)[N-]C(=O)COC2CC2)=C1Cl	REAL250004757893	0	29	-1.0	-59.40	287.31	1.56	-57.84
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CCC2F)=C1Cl	REAL250004757894	0	28	-1.0	-61.69	274.87	1.76	-59.93
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)=C1Cl	REAL250004757895	0	28	-1.0	-60.53	280.91	2.02	-58.51
CN1C=NC(S(=O)(=O)[N-]C(=O)C(C)(C)CF)=C1Cl	REAL250004757896	0	30	-1.0	-52.07	288.82	1.65	-50.42
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)=C1Cl	REAL250004757897	0	26	-1.0	-52.87	274.94	1.57	-51.30
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)=C1Cl	REAL250004757898	0	26	-1.0	-65.02	269.87	1.52	-63.50
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004757899	0	31	-1.0	-56.24	299.34	2.37	-53.87
CC(C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1)=C1CC1	REAL250004757900	0	29	-1.0	-60.41	287.26	2.75	-57.66
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC(F)C2)=C1Cl	REAL250004757901	0	28	-1.0	-53.97	275.18	1.80	-52.17
CCC(F)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004757902	0	27	-1.0	-55.52	271.35	1.18	-54.34
CN1C=NC(S(=O)(=O)[N-]C(=O)CCC(N)=O)=C1Cl	REAL250004757903	0	28	-1.0	-57.59	281.07	-2.80	-60.39
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC2F)=C1Cl	REAL250004757904	0	25	-1.0	-62.17	259.09	1.27	-60.90
CN1C=NC(S(=O)(=O)[N-]C(=O)C=CC2CC2)=C1Cl	REAL250004757905	0	29	-1.0	-58.77	287.93	2.61	-56.16
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004757906	0	28	-1.0	-58.89	275.30	1.82	-57.07
CCSCC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004757907	0	28	-1.0	-57.45	287.91	1.69	-55.76
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004757908	0	28	-1.0	-59.02	275.31	0.51	-58.51
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)=C1Cl	REAL250004757909	0	25	-1.0	-56.18	264.38	1.41	-54.77
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)=C1Cl	REAL250004757910	0	25	-1.0	-56.40	265.42	1.35	-55.05
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2=C(Cl)N(C)C=N2)[C@H]1C	REAL250004757911	0	31	-1.0	-57.28	282.55	2.42	-54.86
C#CCOCC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004757912	0	27	-1.0	-60.41	283.75	1.25	-59.16
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004757913	0	27	-1.0	-59.72	275.76	2.38	-57.34
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)=C1Cl	REAL250004757914	0	26	-1.0	-55.23	266.77	-2.98	-58.21
CC(=O)[N-]S(=O)(=O)C1=CC=C(CCNC(C)=O)S1	REAL250004757915	0	31	-1.0	-56.80	300.69	-1.02	-57.82
O=C([N-]S(=O)(=O)CC1CCCCC1)C1CCOCC1	REAL250004757916	0	41	-1.0	-50.37	320.41	2.60	-47.77
O=C([N-]S(=O)(=O)CC1CCCCC1)C1CC2CCC1C2	REAL250004757917	0	44	-1.0	-52.16	333.22	5.31	-46.85
O=C([N-]S(=O)(=O)CC1CCCCC1)C1=CC=C(F)C=C1	REAL250004757918	0	37	-1.0	-48.65	311.22	4.95	-43.70
O=C([N-]S(=O)(=O)CC1CCCCC1)C1=CC=CN=C1	REAL250004757919	0	36	-1.0	-51.06	299.80	3.11	-47.95
O=C([N-]S(=O)(=O)CC1CCCCC1)C1=CC=CO1	REAL250004757920	0	34	-1.0	-53.45	287.24	2.78	-50.67
O=C(C=CC1=CC=CO1)[N-]S(=O)(=O)CC1CCCCC1	REAL250004757921	0	38	-1.0	-53.33	319.78	4.16	-49.17
O=C([N-]S(=O)(=O)CC1CCCCC1)C1=CC=CC=C1F	REAL250004757922	0	37	-1.0	-58.78	309.38	4.93	-53.85
O=C([N-]S(=O)(=O)CC1CCCCC1)C1=CC=CC=C1	REAL250004757923	0	37	-1.0	-54.52	304.83	4.88	-49.64
CC(C)CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004757924	0	39	-1.0	-48.40	305.41	3.81	-44.59
O=C([N-]S(=O)(=O)CC1CCCCC1)C1CCCCC1	REAL250004757925	0	43	-1.0	-50.68	329.36	5.02	-45.66
CCCCCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004757926	0	42	-1.0	-48.95	331.69	4.81	-44.14
O=C([N-]S(=O)(=O)CC1CCCCC1)C1=CSC=C1	REAL250004757927	0	34	-1.0	-53.28	295.99	3.75	-49.53
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCCCC2)C=CO1	REAL250004757928	0	37	-1.0	-52.61	305.57	3.54	-49.07
O=C(CC1C=CCC1)[N-]S(=O)(=O)CC1CCCCC1	REAL250004757929	0	41	-1.0	-51.08	322.55	4.98	-46.10
O=C([N-]S(=O)(=O)CC1CCCCC1)C1=COC=C1	REAL250004757930	0	34	-1.0	-54.23	287.56	2.78	-51.45
O=C([N-]S(=O)(=O)CC1CCCCC1)C1CCC1	REAL250004757931	0	37	-1.0	-50.48	293.92	3.76	-46.72
O=C([N-]S(=O)(=O)CC1CCCCC1)C1CCCC1	REAL250004757932	0	40	-1.0	-50.43	310.97	4.36	-46.07
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004757933	0	40	-1.0	-53.18	320.84	5.50	-47.68
O=C([N-]S(=O)(=O)CC1CCCCC1)C1=CC=CC(F)=C1	REAL250004757934	0	37	-1.0	-52.60	311.24	4.94	-47.66
O=C([N-]S(=O)(=O)CC1CCCCC1)C1=CC=CS1	REAL250004757935	0	34	-1.0	-52.44	296.01	3.80	-48.64
CC(C)(C)CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004757936	0	42	-1.0	-47.20	320.38	4.27	-42.93
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCCCC2)C=NN1C	REAL250004757937	0	40	-1.0	-53.24	324.76	3.02	-50.22
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CCCCC2)=N1	REAL250004757938	0	39	-1.0	-57.65	322.27	3.59	-54.06
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CCCCC2)=C1	REAL250004757939	0	40	-1.0	-55.31	326.23	5.54	-49.77
CCOCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004757940	0	37	-1.0	-51.76	301.77	2.70	-49.06
CC(C)=CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004757941	0	37	-1.0	-51.00	296.89	3.74	-47.26
CC(C)CCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004757942	0	42	-1.0	-49.19	327.75	4.54	-44.65
CN1C=C(C(=O)[N-]S(=O)(=O)CC2CCCCC2)C=N1	REAL250004757943	0	37	-1.0	-52.81	309.23	2.57	-50.24
O=C([N-]S(=O)(=O)CC1CCCCC1)C1CC=CCC1	REAL250004757944	0	41	-1.0	-50.05	321.20	4.91	-45.14
CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCCCC2)=C(C)O1	REAL250004757945	0	40	-1.0	-53.15	327.47	4.36	-48.79
N#CCSCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004757946	0	35	-1.0	-52.01	311.07	3.54	-48.47
CN1C=CC=C1C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004757947	0	38	-1.0	-55.02	308.90	4.73	-50.29
COC(=O)NCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004757948	0	38	-1.0	-45.26	316.69	-0.43	-45.69
CSC(C)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004757949	0	37	-1.0	-51.30	308.80	3.49	-47.81
CCSCCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004757950	0	40	-1.0	-46.88	333.39	4.60	-42.28
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCCCC2)O1	REAL250004757951	0	40	-1.0	-54.08	330.64	4.39	-49.69
CCC1=NNC(C(=O)[N-]S(=O)(=O)CC2CCCCC2)=C1	REAL250004757952	0	40	-1.0	-47.95	329.34	2.50	-45.45
O=C([N-]S(=O)(=O)CC1CCCCC1)C1COCCO1	REAL250004757953	0	39	-1.0	-51.00	312.31	1.75	-49.25
CC(F)(F)CCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004757954	0	39	-1.0	-47.09	321.30	4.16	-42.93
COCCCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004757955	0	40	-1.0	-50.69	322.36	2.31	-48.38
CCOC(C)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004757956	0	40	-1.0	-52.57	321.99	3.40	-49.17
CCOCCCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004757957	0	43	-1.0	-50.60	344.22	3.28	-47.32
CC(C)OCCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004757958	0	43	-1.0	-47.35	342.99	3.26	-44.09
CC1=CNC=C1C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004757959	0	38	-1.0	-59.04	310.18	3.33	-55.71
O=C(COCC1CC1)[N-]S(=O)(=O)CC1CCCCC1	REAL250004757960	0	41	-1.0	-52.32	333.43	4.28	-48.04
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCCCC2)C=C1	REAL250004757961	0	40	-1.0	-54.80	326.22	5.55	-49.25
O=C(CC1CCCC1)[N-]S(=O)(=O)CC1CCCCC1	REAL250004757962	0	43	-1.0	-49.93	330.38	5.07	-44.86
CC1CC1C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004757963	0	37	-1.0	-51.11	299.08	3.94	-47.17
CCC(CC)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004757964	0	42	-1.0	-49.20	321.99	5.01	-44.19
CCCCCCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004757965	0	45	-1.0	-48.77	353.18	5.59	-43.18
CC(=O)NCCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004757966	0	40	-1.0	-56.41	327.98	0.80	-55.61
O=C(CC1CCCO1)[N-]S(=O)(=O)CC1CCCCC1	REAL250004757967	0	41	-1.0	-55.16	323.28	3.49	-51.67
CCOC1CC1C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004757968	0	41	-1.0	-48.97	333.28	3.16	-45.81
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004757969	0	38	-1.0	-45.15	311.22	3.47	-41.68
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004757970	0	40	-1.0	-47.46	326.41	1.01	-46.45
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCCCC2)O1	REAL250004757971	0	37	-1.0	-54.24	309.16	3.60	-50.64
C=CCSCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004757972	0	38	-1.0	-50.20	324.53	4.36	-45.84
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCCCC2)OC=C1	REAL250004757973	0	37	-1.0	-53.68	305.13	3.42	-50.26
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCCCC2)N1C	REAL250004757974	0	41	-1.0	-55.65	328.20	5.21	-50.44
O=C(CCC1=CC=CO1)[N-]S(=O)(=O)CC1CCCCC1	REAL250004757975	0	40	-1.0	-49.10	329.35	4.38	-44.72
O=C(CCN1C=CC=N1)[N-]S(=O)(=O)CC1CCCCC1	REAL250004757976	0	40	-1.0	-48.54	329.60	3.44	-45.10
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004757977	0	40	-1.0	-49.73	323.26	2.46	-47.27
CC(C)SCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004757978	0	40	-1.0	-50.66	329.99	4.43	-46.23
CSCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004757979	0	34	-1.0	-49.93	290.25	2.91	-47.02
CCC(C)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004757980	0	39	-1.0	-49.67	305.86	3.78	-45.89
CSCCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004757981	0	37	-1.0	-46.80	311.92	3.72	-43.08
CC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004757982	0	39	-1.0	-50.01	307.62	3.68	-46.33
CCCCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004757983	0	39	-1.0	-49.09	310.19	4.02	-45.07
O=C(CC1CC1)[N-]S(=O)(=O)CC1CCCCC1	REAL250004757984	0	37	-1.0	-49.38	298.13	4.01	-45.37
CCCSCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004757985	0	40	-1.0	-50.03	333.22	4.60	-45.43
CC(=CC(=O)[N-]S(=O)(=O)CC1CCCCC1)C1CC1	REAL250004757986	0	41	-1.0	-51.20	324.78	5.18	-46.02
O=C(C=C1CCCC1)[N-]S(=O)(=O)CC1CCCCC1	REAL250004757987	0	41	-1.0	-53.04	322.62	5.05	-47.99
COC(C)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004757988	0	37	-1.0	-52.04	300.13	2.44	-49.60
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)CC2CCCCC2)=C1	REAL250004757989	0	40	-1.0	-49.94	325.71	3.61	-46.33
CCOC(CC)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004757990	0	43	-1.0	-51.61	343.32	4.22	-47.39
CCCC(C)=CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004757991	0	43	-1.0	-50.86	339.70	5.28	-45.58
CS(=O)(=O)CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004757992	0	36	-1.0	-64.29	308.72	-0.42	-64.71
COC(C)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004757993	0	37	-1.0	-52.04	300.13	2.44	-49.60
CC(CC(=O)[N-]S(=O)(=O)CC1CCCCC1)C1CC1	REAL250004757994	0	43	-1.0	-48.76	335.08	5.26	-43.50
CC(C)OCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004757995	0	40	-1.0	-52.06	322.04	3.44	-48.62
C=CCCOCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004757996	0	41	-1.0	-51.29	336.08	4.06	-47.23
O=C([N-]S(=O)(=O)CC1CCCCC1)C1CNC(=O)C1	REAL250004757997	0	38	-1.0	-47.07	307.73	0.06	-47.01
CCCOCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004757998	0	40	-1.0	-51.69	323.26	3.50	-48.19
COCCCCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004757999	0	43	-1.0	-48.35	343.86	3.10	-45.25
CCC(OC)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758000	0	40	-1.0	-50.87	321.47	3.26	-47.61
CN1N=CC=C1C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758001	0	37	-1.0	-48.98	303.75	3.04	-45.94
CN1C=C(CC(=O)[N-]S(=O)(=O)CC2CCCCC2)C=N1	REAL250004758002	0	40	-1.0	-52.33	330.02	3.25	-49.08
CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758003	0	42	-1.0	-50.93	321.85	4.17	-46.76
COC(C)CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758004	0	40	-1.0	-50.81	320.00	3.02	-47.79
CCCC(C)CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758005	0	45	-1.0	-48.57	345.14	5.23	-43.34
O=C([N-]S(=O)(=O)CC1CCCCC1)C1CCCOC1	REAL250004758006	0	41	-1.0	-48.18	320.38	2.64	-45.54
O=C([N-]S(=O)(=O)CC1CCCCC1)C1=CSC=N1	REAL250004758007	0	33	-1.0	-55.83	290.53	1.70	-54.13
CCC=C(C)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758008	0	40	-1.0	-52.52	318.20	4.67	-47.85
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCCCC2)N=CO1	REAL250004758009	0	36	-1.0	-54.19	301.65	0.12	-54.07
CC1(C(=O)[N-]S(=O)(=O)CC2CCCCC2)CCCC1	REAL250004758010	0	43	-1.0	-51.73	329.57	4.87	-46.86
O=C([N-]S(=O)(=O)CC1CCCCC1)C1=COC=N1	REAL250004758011	0	33	-1.0	-54.15	282.07	-0.70	-54.85
O=C(CC1=CCCCC1)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758012	0	44	-1.0	-50.25	343.09	5.69	-44.56
COCC(C)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758013	0	40	-1.0	-47.29	320.57	2.24	-45.05
C=CCOCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758014	0	38	-1.0	-52.04	314.67	3.27	-48.77
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758015	0	40	-1.0	-54.09	327.36	3.14	-50.95
CCN1C=C(C(=O)[N-]S(=O)(=O)CC2CCCCC2)C=N1	REAL250004758016	0	40	-1.0	-52.82	330.75	3.45	-49.37
CCCCOCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758017	0	43	-1.0	-51.52	344.76	4.28	-47.24
CSCC(C)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758018	0	40	-1.0	-47.27	330.34	4.28	-42.99
C=CCCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758019	0	37	-1.0	-48.60	301.50	3.80	-44.80
O=C(CCC1CC1)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758020	0	40	-1.0	-49.07	320.30	4.81	-44.26
CC(C)C(C)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758021	0	42	-1.0	-49.00	321.76	4.30	-44.70
CC(C(=O)[N-]S(=O)(=O)CC1CCCCC1)C(C)(C)C	REAL250004758022	0	45	-1.0	-48.00	333.65	4.62	-43.38
COC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758023	0	40	-1.0	-53.49	313.64	2.89	-50.60
CCCC(C)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758024	0	42	-1.0	-49.96	327.36	4.53	-45.43
CC(C)(C)CCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758025	0	45	-1.0	-49.41	343.92	4.93	-44.48
O=C([N-]S(=O)(=O)CC1CCCCC1)C1CC=CC1	REAL250004758026	0	38	-1.0	-49.87	302.73	4.25	-45.62
O=C(CC1CCOC1)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758027	0	41	-1.0	-49.16	322.15	2.59	-46.57
CC(C(=O)[N-]S(=O)(=O)CC1CCCCC1)C1=CC=CO1	REAL250004758028	0	40	-1.0	-52.76	328.04	4.67	-48.09
O=C(CC1CCC1)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758029	0	40	-1.0	-49.77	315.11	4.54	-45.23
CCC(C)(C)CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758030	0	45	-1.0	-47.39	334.61	4.76	-42.63
CCC=CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758031	0	37	-1.0	-51.42	301.86	3.85	-47.57
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758032	0	39	-1.0	-50.26	316.02	3.73	-46.53
CCC1(C(=O)[N-]S(=O)(=O)CC2CCCCC2)CC1	REAL250004758033	0	40	-1.0	-52.27	320.25	4.46	-47.81
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)CC2CCCCC2)O1	REAL250004758034	0	40	-1.0	-54.69	327.05	4.25	-50.44
O=C(CCC1CCC1)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758035	0	43	-1.0	-49.40	336.92	5.33	-44.07
O=C([N-]S(=O)(=O)CC1CCCCC1)C1=COCC1	REAL250004758036	0	36	-1.0	-51.45	294.95	2.35	-49.10
CC(C(=O)[N-]S(=O)(=O)CC1CCCCC1)C1CC1	REAL250004758037	0	40	-1.0	-49.25	317.68	4.59	-44.66
O=C(CCC1=COC=C1)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758038	0	40	-1.0	-50.08	329.34	4.22	-45.86
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758039	0	39	-1.0	-56.14	316.69	3.60	-52.54
CCC1(C(=O)[N-]S(=O)(=O)CC2CCCCC2)CCC1	REAL250004758040	0	43	-1.0	-52.56	332.82	4.91	-47.65
CCOCCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758041	0	40	-1.0	-47.03	322.72	2.52	-44.51
CC1(C(=O)[N-]S(=O)(=O)CC2CCCCC2)CCC1	REAL250004758042	0	40	-1.0	-51.63	313.10	4.33	-47.30
C=CCCCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758043	0	40	-1.0	-48.95	323.00	4.59	-44.36
O=C([N-]S(=O)(=O)CC1CCCCC1)C1CC12CCCC2	REAL250004758044	0	44	-1.0	-51.94	340.21	5.73	-46.21
O=C([N-]S(=O)(=O)CC1CCCCC1)C1CC(F)(F)C1	REAL250004758045	0	37	-1.0	-44.79	307.17	3.93	-40.86
CCCC1(C(=O)[N-]S(=O)(=O)CC2CCCCC2)CC1	REAL250004758046	0	43	-1.0	-52.81	341.59	5.22	-47.59
O=C([N-]S(=O)(=O)CC1CCCCC1)C1=CCCC1	REAL250004758047	0	38	-1.0	-53.22	305.23	4.39	-48.83
CN1C=CC(C(=O)[N-]S(=O)(=O)CC2CCCCC2)=C1	REAL250004758048	0	38	-1.0	-59.05	314.00	4.40	-54.65
O=C(C=C1CCC1)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758049	0	38	-1.0	-52.92	306.36	4.47	-48.45
CC1(C(=O)[N-]S(=O)(=O)CC2CCCCC2)CCCO1	REAL250004758050	0	41	-1.0	-52.68	321.89	2.65	-50.03
CCC1(C(=O)[N-]S(=O)(=O)CC2CCCCC2)COC1	REAL250004758051	0	41	-1.0	-51.14	322.39	2.39	-48.75
COCC(C)CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758052	0	43	-1.0	-49.83	338.36	2.92	-46.91
O=C(CC1=CC=CN=C1)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758053	0	39	-1.0	-50.06	322.03	3.68	-46.38
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758054	0	39	-1.0	-50.56	316.07	3.68	-46.88
CCC1(C)CC1C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758055	0	43	-1.0	-50.68	331.38	5.06	-45.62
CC=C(C)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758056	0	37	-1.0	-52.55	297.62	3.85	-48.70
O=C([N-]S(=O)(=O)CC1CCCCC1)C1CC12CCC2	REAL250004758057	0	41	-1.0	-51.78	325.02	5.19	-46.59
CCC(CC)CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758058	0	45	-1.0	-49.44	337.78	4.98	-44.46
CCC(=CC(=O)[N-]S(=O)(=O)CC1CCCCC1)CC	REAL250004758059	0	43	-1.0	-50.43	336.95	5.20	-45.23
CC1=CN=CC(C(=O)[N-]S(=O)(=O)CC2CCCCC2)=C1	REAL250004758060	0	39	-1.0	-51.61	321.25	3.74	-47.87
CC1CCC(=CC(=O)[N-]S(=O)(=O)CC2CCCCC2)C1	REAL250004758061	0	44	-1.0	-52.22	342.50	5.68	-46.54
CC(C)C1(C(=O)[N-]S(=O)(=O)CC2CCCCC2)CC1	REAL250004758062	0	43	-1.0	-52.54	332.69	5.04	-47.50
O=C([N-]S(=O)(=O)CC1CCCCC1)C1CCSC1	REAL250004758063	0	38	-1.0	-45.45	310.03	4.07	-41.38
CC1CC(C(=O)[N-]S(=O)(=O)CC2CCCCC2)C1	REAL250004758064	0	40	-1.0	-51.35	314.33	4.39	-46.96
CC1(C(=O)[N-]S(=O)(=O)CC2CCCCC2)CC1	REAL250004758065	0	37	-1.0	-51.12	297.40	3.94	-47.18
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)CC2CCCCC2)=C1	REAL250004758066	0	40	-1.0	-55.26	330.26	4.27	-50.99
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758067	0	44	-1.0	-49.00	348.23	6.13	-42.87
CSC=CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758068	0	35	-1.0	-50.38	302.84	3.39	-46.99
O=C([N-]S(=O)(=O)CC1CCCCC1)C(C1CC1)C1CC1	REAL250004758069	0	44	-1.0	-50.48	341.76	5.82	-44.66
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758070	0	40	-1.0	-50.45	314.32	4.42	-46.03
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCCCC2)N=C1	REAL250004758071	0	39	-1.0	-56.93	322.10	3.63	-53.30
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CC2CCCCC2)O1	REAL250004758072	0	40	-1.0	-52.46	329.87	4.42	-48.04
COCC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758073	0	43	-1.0	-47.93	339.22	2.88	-45.05
O=C(CC1=CC=CO1)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758074	0	37	-1.0	-51.23	307.95	3.60	-47.63
CSC(C)CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758075	0	40	-1.0	-51.05	327.75	4.26	-46.79
CCC(SC)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758076	0	40	-1.0	-47.86	330.42	4.23	-43.63
O=C([N-]S(=O)(=O)CC1CCCCC1)C1CCCCO1	REAL250004758077	0	41	-1.0	-53.79	321.44	3.75	-50.04
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCCCC2)CCC1	REAL250004758078	0	41	-1.0	-53.37	323.47	5.06	-48.31
CCC(C)OCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758079	0	43	-1.0	-52.46	342.81	4.24	-48.22
CC1(C)CC1C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758080	0	40	-1.0	-50.41	314.31	4.42	-45.99
O=C([N-]S(=O)(=O)CC1CCCCC1)C12CCC(CC1)C2	REAL250004758081	0	44	-1.0	-53.10	335.80	5.29	-47.81
CC1(C(=O)[N-]S(=O)(=O)CC2CCCCC2)COC1	REAL250004758082	0	38	-1.0	-52.33	304.16	1.59	-50.74
CC1CCCC1C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758083	0	43	-1.0	-50.80	326.30	4.82	-45.98
CC(C)(C)OCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758084	0	43	-1.0	-52.69	336.07	3.83	-48.86
C#CCCCCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758085	0	41	-1.0	-48.78	337.47	5.33	-43.45
COCC1(C(=O)[N-]S(=O)(=O)CC2CCCCC2)CC1	REAL250004758086	0	41	-1.0	-54.25	328.26	3.70	-50.55
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCCCC2)OC=N1	REAL250004758087	0	36	-1.0	-50.43	299.93	0.06	-50.37
CC(C(=O)[N-]S(=O)(=O)CC1CCCCC1)=C1CCCC1	REAL250004758088	0	44	-1.0	-53.43	340.03	5.84	-47.59
C#CCOCCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758089	0	39	-1.0	-47.68	328.50	3.06	-44.62
CC1CCC(C(=O)[N-]S(=O)(=O)CC2CCCCC2)C1	REAL250004758090	0	43	-1.0	-50.97	330.86	4.97	-46.00
O=C([N-]S(=O)(=O)CC1CCCCC1)C1=CC=[N+]([O-])C=C1	REAL250004758091	0	37	-1.0	-49.18	312.24	3.48	-45.70
O=C([N-]S(=O)(=O)CC1CCCCC1)C1=CN=CN=C1	REAL250004758092	0	35	-1.0	-46.07	294.73	2.90	-43.17
CCC(C)(CC)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758093	0	45	-1.0	-51.68	337.78	4.64	-47.04
O=C([N-]S(=O)(=O)CC1CCCCC1)C1=CCOCC1	REAL250004758094	0	39	-1.0	-52.04	311.89	2.66	-49.38
CC#CCCCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758095	0	41	-1.0	-51.46	337.80	5.50	-45.96
CC1(C(=O)[N-]S(=O)(=O)CC2CCCCC2)CCOC1	REAL250004758096	0	41	-1.0	-47.66	320.66	2.28	-45.38
O=C([N-]S(=O)(=O)CC1CCCCC1)C1C=CCCC1	REAL250004758097	0	41	-1.0	-50.60	320.81	4.92	-45.68
COC1(C(=O)[N-]S(=O)(=O)CC2CCCCC2)CCC1	REAL250004758098	0	41	-1.0	-50.55	323.28	2.58	-47.97
CC(=O)NCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758099	0	37	-1.0	-46.74	305.87	0.16	-46.58
C#CCCCCCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758100	0	44	-1.0	-50.51	358.97	6.11	-44.40
COC(C)CCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758101	0	43	-1.0	-50.34	341.90	3.09	-47.25
CCC(C)C(C)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758102	0	45	-1.0	-49.54	339.94	4.94	-44.60
C=CCC1(C(=O)[N-]S(=O)(=O)CC2CCCCC2)CCC1	REAL250004758103	0	44	-1.0	-50.22	341.72	6.21	-44.01
C#CCCCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758104	0	38	-1.0	-50.54	315.97	4.54	-46.00
CC1(CC(=O)[N-]S(=O)(=O)CC2CCCCC2)CC1	REAL250004758105	0	40	-1.0	-48.92	318.12	4.48	-44.44
CCC(C)CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758106	0	42	-1.0	-48.73	323.65	4.48	-44.25
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758107	0	37	-1.0	-51.11	299.08	3.94	-47.17
O=C(C=CC1=CC=CN1)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758108	0	39	-1.0	-54.01	322.25	3.87	-50.14
CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCCCC2)=CO1	REAL250004758109	0	37	-1.0	-54.61	309.47	3.61	-51.00
O=C(CC1=NNC=C1)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758110	0	37	-1.0	-56.93	306.28	1.91	-55.02
CC1CC(C(=O)[N-]S(=O)(=O)CC2CCCCC2)CO1	REAL250004758111	0	41	-1.0	-50.19	322.36	2.59	-47.60
CC(C)C(F)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758112	0	39	-1.0	-49.67	314.45	3.81	-45.86
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758113	0	40	-1.0	-49.45	325.57	3.89	-45.56
O=C([N-]S(=O)(=O)CC1CCCCC1)C1=CCCCCC1	REAL250004758114	0	44	-1.0	-53.79	335.81	5.68	-48.11
O=C(CC1=COC=C1)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758115	0	37	-1.0	-50.51	307.94	3.42	-47.09
COC(C(=O)[N-]S(=O)(=O)CC1CCCCC1)C(C)C	REAL250004758116	0	43	-1.0	-50.69	336.60	4.42	-46.27
O=C([N-]S(=O)(=O)CC1CCCCC1)C1(F)CCCC1	REAL250004758117	0	40	-1.0	-49.08	317.67	4.39	-44.69
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758118	0	37	-1.0	-51.13	299.09	3.94	-47.19
O=C(CC1C=CCCC1)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758119	0	44	-1.0	-51.53	339.32	5.61	-45.92
CC(=O)CCCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758120	0	41	-1.0	-58.21	333.39	3.94	-54.27
O=C([N-]S(=O)(=O)CC1CCCCC1)C1=CC=NC=N1	REAL250004758121	0	35	-1.0	-50.61	295.66	2.79	-47.82
O=C([N-]S(=O)(=O)CC1CCCCC1)C1CCC(F)C1	REAL250004758122	0	40	-1.0	-47.42	317.59	4.45	-42.97
O=C([N-]S(=O)(=O)CC1CCCCC1)C1(F)CCC1	REAL250004758123	0	37	-1.0	-48.70	300.35	3.81	-44.89
O=C([N-]S(=O)(=O)CC1CCCCC1)[C@H]1C[C@@H]1C(F)F	REAL250004758124	0	37	-1.0	-49.77	310.32	4.16	-45.61
CCCCC(C)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758125	0	45	-1.0	-49.84	348.86	5.31	-44.53
CN1N=NC=C1C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758126	0	36	-1.0	-45.06	298.78	1.63	-43.43
COC(C)(C)CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758127	0	43	-1.0	-51.97	329.73	3.58	-48.39
O=C([N-]S(=O)(=O)CC1CCCCC1)C1=NC=CS1	REAL250004758128	0	33	-1.0	-51.90	291.26	1.83	-50.07
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758129	0	40	-1.0	-40.66	319.67	3.89	-36.77
CCC(C)(OC)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758130	0	43	-1.0	-54.04	332.07	3.48	-50.56
CCC1=C(C(=O)[N-]S(=O)(=O)CC2CCCCC2)C=CO1	REAL250004758131	0	40	-1.0	-53.19	327.03	4.32	-48.87
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCCCC2)C=CN1C	REAL250004758132	0	41	-1.0	-59.27	330.02	4.86	-54.41
O=C(CCC(F)F)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758133	0	36	-1.0	-47.90	301.35	3.52	-44.38
CC=C(CC)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758134	0	40	-1.0	-50.42	317.22	4.64	-45.78
O=C(CC1OCCO1)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758135	0	39	-1.0	-51.84	314.32	1.91	-49.93
COC(C(=O)[N-]S(=O)(=O)CC1CCCCC1)C1CC1	REAL250004758136	0	41	-1.0	-53.04	327.44	4.02	-49.02
CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCCCC2)=CC=N1	REAL250004758137	0	39	-1.0	-50.52	321.59	3.72	-46.80
CC(C)(C(=O)[N-]S(=O)(=O)CC1CCCCC1)C(F)F	REAL250004758138	0	39	-1.0	-46.15	317.24	3.87	-42.28
O=C(C[C@H]1CCOC1)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758139	0	41	-1.0	-49.24	321.90	2.58	-46.66
CSC1(C(=O)[N-]S(=O)(=O)CC2CCCCC2)CC1	REAL250004758140	0	38	-1.0	-50.05	322.23	4.33	-45.72
CCC(C)CCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758141	0	45	-1.0	-49.17	345.98	5.20	-43.97
CC1(C)CC(C(=O)[N-]S(=O)(=O)CC2CCCCC2)C1	REAL250004758142	0	43	-1.0	-50.93	334.21	4.87	-46.06
CC1=COC(C(=O)[N-]S(=O)(=O)CC2CCCCC2)=C1C	REAL250004758143	0	40	-1.0	-54.13	326.47	4.10	-50.03
O=C(COC(F)F)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758144	0	34	-1.0	-49.46	291.51	2.09	-47.37
CN1N=CC(C(=O)[N-]S(=O)(=O)CC2CCCCC2)=N1	REAL250004758145	0	36	-1.0	-51.95	303.57	0.91	-51.04
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758146	0	40	-1.0	-55.25	331.11	4.21	-51.04
CC1(C(=O)[N-]S(=O)(=O)CC2CCCCC2)CC=CCC1	REAL250004758147	0	44	-1.0	-50.15	337.58	5.27	-44.88
O=C(CC1CCC2CC21)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758148	0	44	-1.0	-49.64	338.79	5.76	-43.88
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758149	0	40	-1.0	-51.36	320.49	4.70	-46.66
O=C([N-]S(=O)(=O)CC1CCCCC1)C1CC1(F)F	REAL250004758150	0	34	-1.0	-48.34	290.70	3.42	-44.92
CC(C)CCCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758151	0	45	-1.0	-49.13	349.25	5.31	-43.82
O=C([N-]S(=O)(=O)CC1CCCCC1)C1=NSC=C1	REAL250004758152	0	33	-1.0	-54.06	289.81	2.23	-51.83
C#CCOC(C)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758153	0	39	-1.0	-54.50	327.54	3.98	-50.52
CCC(C)=CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758154	0	40	-1.0	-50.91	318.20	4.51	-46.40
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758155	0	40	-1.0	-49.72	316.38	4.08	-45.64
O=C(CSC1CC1)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758156	0	38	-1.0	-50.44	322.30	4.61	-45.83
O=C([N-]S(=O)(=O)CC1CCCCC1)[C@H]1C[C@@H]1C1CC1	REAL250004758157	0	41	-1.0	-51.72	331.39	5.51	-46.21
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758158	0	43	-1.0	-50.61	336.78	4.78	-45.83
CCC1CC1C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758159	0	40	-1.0	-51.36	320.49	4.70	-46.66
CC(C(=O)[N-]S(=O)(=O)CC1CCCCC1)C(C)(F)F	REAL250004758160	0	39	-1.0	-54.96	315.29	3.90	-51.06
N#CCCCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758161	0	37	-1.0	-52.60	309.54	3.76	-48.84
N#CC1(CC(=O)[N-]S(=O)(=O)CC2CCCCC2)CC1	REAL250004758162	0	38	-1.0	-57.11	315.17	4.06	-53.05
CCCC(OC)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758163	0	43	-1.0	-50.97	342.96	4.04	-46.93
CN1C=CC(C(=O)[N-]S(=O)(=O)CC2CCCCC2)=N1	REAL250004758164	0	37	-1.0	-60.53	308.68	2.54	-57.99
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758165	0	43	-1.0	-51.20	341.98	5.48	-45.72
O=C([N-]S(=O)(=O)CC1CCCCC1)C1=CN=CS1	REAL250004758166	0	33	-1.0	-50.74	290.97	1.94	-48.80
O=C(CCCC1CC1)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758167	0	43	-1.0	-49.10	341.80	5.59	-43.51
CC1CC1CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758168	0	40	-1.0	-49.72	319.50	4.69	-45.03
CN1C=C(C(=O)[N-]S(=O)(=O)CC2CCCCC2)N=N1	REAL250004758169	0	36	-1.0	-54.28	304.18	1.07	-53.21
CN1C=NC=C1C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758170	0	37	-1.0	-53.09	303.96	4.40	-48.69
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758171	0	41	-1.0	-49.14	331.08	4.77	-44.37
O=C([N-]S(=O)(=O)CC1CCCCC1)C1(F)CCOC1	REAL250004758172	0	38	-1.0	-45.93	308.19	1.81	-44.12
O=C([N-]S(=O)(=O)CC1CCCCC1)C1(CCF)CC1	REAL250004758173	0	40	-1.0	-49.16	326.68	4.59	-44.57
CC(C)(C(=O)[N-]S(=O)(=O)CC1CCCCC1)C1CC1	REAL250004758174	0	43	-1.0	-51.38	331.16	4.93	-46.45
CC1CC=C(C(=O)[N-]S(=O)(=O)CC2CCCCC2)CC1	REAL250004758175	0	44	-1.0	-53.13	341.42	5.69	-47.44
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCCCC2)N=N1	REAL250004758176	0	38	-1.0	-55.04	317.34	2.48	-52.56
CC(C(=O)[N-]S(=O)(=O)CC1CCCCC1)C1CCC1	REAL250004758177	0	43	-1.0	-50.11	334.05	5.11	-45.00
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758178	0	40	-1.0	-60.59	327.14	3.19	-57.40
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCCCC2)N(C)N=C1	REAL250004758179	0	40	-1.0	-49.24	322.14	3.69	-45.55
O=C([N-]S(=O)(=O)CC1CCCCC1)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004758180	0	36	-1.0	-44.91	306.67	3.62	-41.29
O=C([N-]S(=O)(=O)CC1CCCCC1)C1CC2C=CC1C2	REAL250004758181	0	42	-1.0	-51.36	323.93	5.22	-46.14
O=C([N-]S(=O)(=O)CC1CCCCC1)C1CCC2CC2C1	REAL250004758182	0	44	-1.0	-50.52	336.49	5.67	-44.85
O=C([N-]S(=O)(=O)CC1CCCCC1)C1CC12CC2	REAL250004758183	0	38	-1.0	-51.59	310.16	4.73	-46.86
CC1(C(=O)[N-]S(=O)(=O)CC2CCCCC2)CC1(F)F	REAL250004758184	0	37	-1.0	-49.90	308.32	4.12	-45.78
O=C([N-]S(=O)(=O)CC1CCCCC1)C(F)=C1CCC1	REAL250004758185	0	38	-1.0	-50.62	312.67	4.54	-46.08
CC1(C(=O)[N-]S(=O)(=O)CC2CCCCC2)CC1F	REAL250004758186	0	37	-1.0	-46.54	303.62	4.02	-42.52
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758187	0	43	-1.0	-49.18	332.73	4.61	-44.57
O=C([N-]S(=O)(=O)CC1CCCCC1)C1CC2(CCC2)C1	REAL250004758188	0	44	-1.0	-50.99	342.77	5.61	-45.38
CCN1C=CC(C(=O)[N-]S(=O)(=O)CC2CCCCC2)=N1	REAL250004758189	0	40	-1.0	-60.75	329.99	3.40	-57.35
O=C([N-]S(=O)(=O)CC1CCCCC1)C1(F)CC1	REAL250004758190	0	34	-1.0	-48.27	284.37	3.32	-44.95
O=C(C=CC1CCCC1)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758191	0	44	-1.0	-51.77	346.10	5.75	-46.02
COC1(C(=O)[N-]S(=O)(=O)CC2CCCCC2)CC1	REAL250004758192	0	38	-1.0	-50.19	309.70	2.20	-47.99
O=C([N-]S(=O)(=O)CC1CCCCC1)C1CCC(=O)C1	REAL250004758193	0	39	-1.0	-48.41	313.96	3.43	-44.98
CN1C=CC(CC(=O)[N-]S(=O)(=O)CC2CCCCC2)=N1	REAL250004758194	0	40	-1.0	-59.11	329.23	3.22	-55.89
O=C([N-]S(=O)(=O)CC1CCCCC1)C1(CF)CCC1	REAL250004758195	0	40	-1.0	-53.41	317.92	4.67	-48.74
N#CCCCCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758196	0	40	-1.0	-49.28	331.04	4.54	-44.74
O=C([N-]S(=O)(=O)CC1CCCCC1)C1(CF)CC1	REAL250004758197	0	37	-1.0	-46.87	302.13	4.03	-42.84
O=C([N-]S(=O)(=O)CC1CCCCC1)[C@@H]1C[C@H]1C1CCC1	REAL250004758198	0	44	-1.0	-52.04	347.97	6.03	-46.01
O=C([N-]S(=O)(=O)CC1CCCCC1)[C@]12C[C@H]1COC2	REAL250004758199	0	39	-1.0	-52.60	314.00	2.48	-50.12
CCCC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758200	0	45	-1.0	-51.18	343.35	4.94	-46.24
O=C([N-]S(=O)(=O)CC1CCCCC1)C1CC2CC2C1	REAL250004758201	0	41	-1.0	-50.72	321.44	5.09	-45.63
O=C([N-]S(=O)(=O)CC1CCCCC1)C1CCCC2CC21	REAL250004758202	0	44	-1.0	-51.91	335.89	5.60	-46.31
CC1=C(CC(=O)[N-]S(=O)(=O)CC2CCCCC2)OC=C1	REAL250004758203	0	40	-1.0	-52.08	328.50	4.24	-47.84
CC1(C)CCC1C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758204	0	43	-1.0	-51.74	330.65	4.70	-47.04
O=C(COCC(F)F)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758205	0	37	-1.0	-57.31	314.78	3.00	-54.31
CCCC=CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758206	0	40	-1.0	-51.25	323.36	4.63	-46.62
CC1=COC=C1C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758207	0	37	-1.0	-54.05	306.42	3.43	-50.62
COCC(OC)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758208	0	41	-1.0	-50.33	330.64	1.89	-48.44
COC1CC(C(=O)[N-]S(=O)(=O)CC2CCCCC2)C1	REAL250004758209	0	41	-1.0	-53.10	327.36	2.73	-50.37
CC(CF)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758210	0	36	-1.0	-44.29	293.72	3.26	-41.03
O=C([N-]S(=O)(=O)CC1CCCCC1)[C@@H]1COC(=O)N1	REAL250004758211	0	36	-1.0	-48.46	299.62	-0.93	-49.39
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758212	0	40	-1.0	-49.53	329.12	5.04	-44.49
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758212	1	41	0.0	-44.43	332.54	5.55	-38.88
O=C([N-]S(=O)(=O)CC1CCCCC1)[C@H]1[C@@H]2COC[C@@H]21	REAL250004758213	0	39	-1.0	-49.88	313.70	2.60	-47.28
O=C([N-]S(=O)(=O)CC1CCCCC1)[C@H]1C[C@H]2C[C@H]2C1	REAL250004758214	0	41	-1.0	-50.67	321.45	5.09	-45.58
O=C([N-]S(=O)(=O)CC1CCCCC1)C1CC2(CC2)C1	REAL250004758215	0	41	-1.0	-50.45	326.29	5.15	-45.30
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758216	0	40	-1.0	-53.14	329.17	3.38	-49.76
CC1=NOC=C1C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758217	0	36	-1.0	-47.65	301.31	2.80	-44.85
O=C([N-]S(=O)(=O)CC1CCCCC1)[C@H]1CCC(=O)O1	REAL250004758218	0	37	-1.0	-51.44	305.53	3.63	-47.81
O=C([N-]S(=O)(=O)CC1CCCCC1)C12CC1CCCC2	REAL250004758219	0	44	-1.0	-53.38	336.77	5.60	-47.78
CCOC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758220	0	43	-1.0	-54.01	335.50	3.82	-50.19
O=C([N-]S(=O)(=O)CC1CCCCC1)C1CC(C2CC2)C1	REAL250004758221	0	44	-1.0	-51.01	347.13	5.96	-45.05
CC1C(C(=O)[N-]S(=O)(=O)CC2CCCCC2)C1C1CC1	REAL250004758222	0	44	-1.0	-50.75	344.92	6.00	-44.75
O=C([N-]S(=O)(=O)CC1CCCCC1)C1CCCC12CC2	REAL250004758223	0	44	-1.0	-52.40	340.93	5.54	-46.86
O=C([N-]S(=O)(=O)CC1CCCCC1)C1=CC=CN=N1	REAL250004758224	0	35	-1.0	-54.53	295.70	1.88	-52.65
COCC=CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758225	0	38	-1.0	-52.40	314.13	2.13	-50.27
N#CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCCCC2)=CO1	REAL250004758226	0	35	-1.0	-46.81	308.37	3.31	-43.50
CC1=CON=C1C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758227	0	36	-1.0	-55.32	300.55	2.67	-52.65
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758228	0	44	-1.0	-52.20	346.81	5.96	-46.24
CN1N=NC(C(=O)[N-]S(=O)(=O)CC2CCCCC2)=N1	REAL250004758229	0	35	-1.0	-53.41	298.49	0.47	-52.94
CC1=COC(C(=O)[N-]S(=O)(=O)CC2CCCCC2)=C1	REAL250004758230	0	37	-1.0	-53.80	309.14	3.47	-50.33
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCCCC2)NC=N1	REAL250004758231	0	37	-1.0	-51.31	303.95	2.80	-48.51
CCCC(CC)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758232	0	45	-1.0	-49.46	343.49	5.78	-43.68
O=C([N-]S(=O)(=O)CC1CCCCC1)C1C2(CC2)C12CC2	REAL250004758233	0	42	-1.0	-53.22	342.64	6.22	-47.00
O=C([N-]S(=O)(=O)CC1CCCCC1)C1CCC=CCC1	REAL250004758234	0	44	-1.0	-49.94	335.39	5.52	-44.42
O=C(C[C@@H]1C[C@H]1C1CC1)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758235	0	44	-1.0	-49.84	351.70	6.28	-43.56
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758236	0	43	-1.0	-46.77	329.04	4.67	-42.10
O=C(COC1CC1)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758237	0	38	-1.0	-52.74	312.13	3.48	-49.26
CC1COC(C(=O)[N-]S(=O)(=O)CC2CCCCC2)C1	REAL250004758238	0	41	-1.0	-53.97	323.75	3.53	-50.44
C=C1CCC(C(=O)[N-]S(=O)(=O)CC2CCCCC2)CC1	REAL250004758239	0	44	-1.0	-50.01	341.73	5.46	-44.55
O=C([N-]S(=O)(=O)CC1CCCCC1)C1(C2CC2)CCC1	REAL250004758240	0	44	-1.0	-51.61	337.38	5.71	-45.90
O=C([N-]S(=O)(=O)CC1CCCCC1)C1(C2CC2)CC1	REAL250004758241	0	41	-1.0	-51.19	321.88	5.42	-45.77
C[C@@H]1CC=CC[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758242	0	44	-1.0	-51.15	339.48	5.35	-45.80
C#CCSCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758243	0	36	-1.0	-51.41	317.49	4.33	-47.08
O=C([N-]S(=O)(=O)CC1CCCCC1)C1=NC=CC=N1	REAL250004758244	0	35	-1.0	-60.29	296.29	2.18	-58.11
O=C([N-]S(=O)(=O)CC1CCCCC1)C1C2CCC(=O)C21	REAL250004758245	0	40	-1.0	-48.33	315.53	4.03	-44.30
O=C(CC1=CON=C1)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758246	0	36	-1.0	-48.26	302.18	2.87	-45.39
O=C([N-]S(=O)(=O)CC1CCCCC1)[C@]12C[C@H]1CCC2	REAL250004758247	0	41	-1.0	-53.31	323.15	5.06	-48.25
O=C(CC1CC=CCC1)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758248	0	44	-1.0	-50.04	339.16	5.62	-44.42
CC1(C(=O)[N-]S(=O)(=O)CC2CCCCC2)C=CCC1	REAL250004758249	0	41	-1.0	-51.20	322.59	4.79	-46.41
C=CC(CC)CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758250	0	43	-1.0	-47.77	337.07	5.00	-42.77
O=C([N-]S(=O)(=O)CC1CCCCC1)C1=CC=C(F)O1	REAL250004758251	0	34	-1.0	-47.09	293.67	2.89	-44.20
CC1(C(=O)[N-]S(=O)(=O)CC2CCCCC2)CC=CC1	REAL250004758252	0	41	-1.0	-50.36	322.19	4.78	-45.58
CNC(=O)CCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758253	0	40	-1.0	-49.95	326.80	0.79	-49.16
O=C([N-]S(=O)(=O)CC1CCCCC1)C1CC2CCCC21	REAL250004758254	0	44	-1.0	-50.82	331.74	5.45	-45.37
CC1(CCC(=O)[N-]S(=O)(=O)CC2CCCCC2)CC1	REAL250004758255	0	43	-1.0	-49.37	336.65	5.17	-44.20
O=C([N-]S(=O)(=O)CC1CCCCC1)C1CCC1F	REAL250004758256	0	37	-1.0	-49.65	300.58	3.85	-45.80
COC1(CC(=O)[N-]S(=O)(=O)CC2CCCCC2)CC1	REAL250004758257	0	41	-1.0	-53.30	327.84	3.96	-49.34
O=C([N-]S(=O)(=O)CC1CCCCC1)[C@@H]1C[C@H]1CF	REAL250004758258	0	37	-1.0	-53.25	305.74	4.07	-49.18
CC(C)(CF)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758259	0	39	-1.0	-44.76	312.62	3.77	-40.99
O=C([N-]S(=O)(=O)CC1CCCCC1)C1CC=CCO1	REAL250004758260	0	39	-1.0	-53.17	313.26	3.62	-49.55
O=C(CC1CC(F)C1)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758261	0	40	-1.0	-51.98	321.62	4.63	-47.35
C=C(C)CCCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758262	0	43	-1.0	-49.09	344.64	5.26	-43.83
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758263	0	35	-1.0	-45.17	298.70	3.69	-41.48
O=C(CCC[N+](=O)[O-])[N-]S(=O)(=O)CC1CCCCC1	REAL250004758264	0	38	-1.0	-51.00	317.79	3.65	-47.35
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758265	0	35	-1.0	-57.82	294.68	3.52	-54.30
C=C(C)CCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758266	0	40	-1.0	-48.76	323.11	4.47	-44.29
CCC(C(=O)[N-]S(=O)(=O)CC1CCCCC1)C(C)C	REAL250004758267	0	45	-1.0	-48.34	336.01	4.83	-43.51
CC(=CC(=O)[N-]S(=O)(=O)CC1CCCCC1)C(C)C	REAL250004758268	0	43	-1.0	-50.98	334.75	4.98	-46.00
CC(C(=O)[N-]S(=O)(=O)CC1CCCCC1)=C1CC1	REAL250004758269	0	38	-1.0	-53.03	312.08	4.82	-48.21
O=C([N-]S(=O)(=O)CC1CCCCC1)C1CC(F)C1	REAL250004758270	0	37	-1.0	-50.75	300.58	3.86	-46.89
CCC(F)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758271	0	36	-1.0	-47.97	295.16	3.29	-44.68
CC1CC(C)(C(=O)[N-]S(=O)(=O)CC2CCCCC2)C1	REAL250004758272	0	43	-1.0	-52.04	327.92	4.74	-47.30
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758273	0	41	-1.0	-59.48	331.94	4.10	-55.38
C#CC1(C(=O)[N-]S(=O)(=O)CC2CCCCC2)CCCC1	REAL250004758274	0	42	-1.0	-52.20	335.38	5.28	-46.92
CC1(C(=O)[N-]S(=O)(=O)CC2CCCCC2)CC(C#N)C1	REAL250004758275	0	41	-1.0	-47.36	328.97	4.38	-42.98
CN1N=CC=C1CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758276	0	40	-1.0	-50.41	327.46	2.98	-47.43
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCCCC2)CCO1	REAL250004758277	0	39	-1.0	-50.94	311.85	3.11	-47.83
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758278	0	41	-1.0	-55.56	329.81	5.70	-49.86
NC(=O)CCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758279	0	37	-1.0	-49.55	304.87	-0.69	-50.24
O=C([N-]S(=O)(=O)CC1CCCCC1)C1CC1F	REAL250004758280	0	34	-1.0	-45.69	284.50	3.36	-42.33
O=C(CN1N=CN=N1)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758281	0	35	-1.0	-50.40	297.52	1.64	-48.76
CC(C)=CCCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758282	0	43	-1.0	-49.17	340.87	5.25	-43.92
O=C(C=CC1CC1)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758283	0	38	-1.0	-51.72	312.75	4.67	-47.05
O=C([N-]S(=O)(=O)CC1CCCCC1)C(F)CC1CC1	REAL250004758284	0	40	-1.0	-48.34	327.06	4.85	-43.49
O=C([N-]S(=O)(=O)CC1CCCCC1)C1COC(=O)N1	REAL250004758285	0	36	-1.0	-48.36	299.58	-0.92	-49.28
O=C([N-]S(=O)(=O)CC1CCCCC1)[C@H]1COC(=O)N1	REAL250004758286	0	36	-1.0	-48.44	299.62	-0.93	-49.37
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758287	0	41	-1.0	-53.01	328.54	5.38	-47.63
O=C(CCOC1CC1)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758288	0	41	-1.0	-47.08	333.08	3.29	-43.79
CC1(C(=O)[N-]S(=O)(=O)CC2CCCCC2)CC(F)C1	REAL250004758289	0	40	-1.0	-56.91	317.39	4.35	-52.56
CCSC(C)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758290	0	40	-1.0	-51.73	330.27	4.37	-47.36
CC(CC(=O)[N-]S(=O)(=O)CC1CCCCC1)C(F)F	REAL250004758291	0	39	-1.0	-46.67	316.37	4.03	-42.64
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758292	0	37	-1.0	-51.11	299.08	3.94	-47.17
CC(C)CC(F)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758293	0	42	-1.0	-48.34	333.86	4.57	-43.77
C=C(Cl)CCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758294	0	37	-1.0	-47.10	318.52	4.33	-42.77
CCC(CC(=O)[N-]S(=O)(=O)CC1CCCCC1)OC	REAL250004758295	0	43	-1.0	-50.32	335.89	3.66	-46.66
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758296	0	43	-1.0	-51.66	339.56	5.25	-46.41
O=C([N-]S(=O)(=O)CC1CCCCC1)C12CC(C1)CO2	REAL250004758297	0	39	-1.0	-53.03	311.33	2.43	-50.60
O=C([N-]S(=O)(=O)CC1CCCCC1)[C@@H]1CC=CCC1	REAL250004758298	0	41	-1.0	-50.06	321.20	4.91	-45.15
O=C(CC1CC(=O)C1)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758299	0	39	-1.0	-49.51	317.83	3.62	-45.89
O=C(CC1=CN=CN=C1)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758300	0	38	-1.0	-48.17	316.83	3.47	-44.70
CC(C)(CC#N)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758301	0	40	-1.0	-42.44	324.66	3.88	-38.56
CC1(F)CC(C(=O)[N-]S(=O)(=O)CC2CCCCC2)C1	REAL250004758302	0	40	-1.0	-50.74	320.18	4.41	-46.33
CCSCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758303	0	37	-1.0	-50.42	311.72	3.80	-46.62
CC1CCC(C(=O)[N-]S(=O)(=O)CC2CCCCC2)O1	REAL250004758304	0	41	-1.0	-54.43	324.57	3.73	-50.70
CC1(C)CC1(C#N)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758305	0	41	-1.0	-46.26	333.07	4.62	-41.64
O=C(C[C@@H]1CC=CCC1)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758306	0	44	-1.0	-49.98	339.05	5.63	-44.35
CC1=CCC(C(=O)[N-]S(=O)(=O)CC2CCCCC2)CC1	REAL250004758307	0	44	-1.0	-50.33	342.12	5.54	-44.79
O=C(CC12CC(C1)C2)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758308	0	41	-1.0	-50.70	320.79	5.16	-45.54
CCC=CC=CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758309	0	41	-1.0	-51.72	337.04	5.29	-46.43
O=C(CC1CC=CC1)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758310	0	41	-1.0	-49.94	323.23	4.99	-44.95
O=C(CCCCCF)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758311	0	42	-1.0	-49.97	338.28	4.94	-45.03
O=C([N-]S(=O)(=O)CC1CCCCC1)C1CC(=O)CO1	REAL250004758312	0	37	-1.0	-50.67	306.08	2.00	-48.67
O=C([N-]S(=O)(=O)CC1CCCCC1)[C@]12C[C@H]1[C@H](F)C2	REAL250004758313	0	38	-1.0	-54.21	312.78	4.57	-49.64
O=C(CC1CC2CC2C1)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758314	0	44	-1.0	-50.02	340.73	5.83	-44.19
O=C([N-]S(=O)(=O)CC1CCCCC1)C1=CCCOC1	REAL250004758315	0	39	-1.0	-51.50	311.88	2.67	-48.83
C=CC1(C(=O)[N-]S(=O)(=O)CC2CCCCC2)CCC1	REAL250004758316	0	41	-1.0	-52.31	322.25	5.06	-47.25
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CC3CCCCC3)C[C@H]12	REAL250004758317	0	41	-1.0	-52.82	325.81	5.08	-47.74
O=C([N-]S(=O)(=O)CC1CCCCC1)C1COC(=O)O1	REAL250004758318	0	35	-1.0	-50.22	295.80	2.80	-47.42
CO[C@H](C)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758319	0	37	-1.0	-52.06	300.13	2.44	-49.62
O=C([N-]S(=O)(=O)CC1CCCCC1)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004758320	0	41	-1.0	-51.11	320.21	5.01	-46.10
CC1=CC=NC(C(=O)[N-]S(=O)(=O)CC2CCCCC2)=C1	REAL250004758321	0	39	-1.0	-57.43	322.15	3.65	-53.78
CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCCCC2)=NN1C	REAL250004758322	0	40	-1.0	-61.25	328.01	3.02	-58.23
O=C(CC1CC2(CC2)C1)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758323	0	44	-1.0	-50.13	347.47	5.93	-44.20
O=C([N-]S(=O)(=O)CC1CCCCC1)[C@@H]1CC1(F)F	REAL250004758324	0	34	-1.0	-48.35	290.70	3.42	-44.93
O=C([N-]S(=O)(=O)CC1CCCCC1)[C@H]1CC1(F)F	REAL250004758325	0	34	-1.0	-48.32	290.71	3.42	-44.90
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CC3CCCCC3)C[C@@H]12	REAL250004758326	0	41	-1.0	-53.42	327.12	5.12	-48.30
O=C([N-]S(=O)(=O)CC1CCCCC1)[C@@H]1CCC(=O)O1	REAL250004758327	0	37	-1.0	-55.82	305.57	3.70	-52.12
O=C([N-]S(=O)(=O)CC1CCCCC1)C(F)C1CCC1	REAL250004758328	0	40	-1.0	-48.69	319.44	4.53	-44.16
O=C([N-]S(=O)(=O)CC1CCCCC1)C12CC(C1)OC2	REAL250004758329	0	39	-1.0	-48.96	311.56	2.27	-46.69
C[C@H]1C(C(=O)[N-]S(=O)(=O)CC2CCCCC2)[C@H]1C	REAL250004758330	0	40	-1.0	-49.70	310.43	4.37	-45.33
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758331	0	41	-1.0	-52.24	319.38	2.42	-49.82
O=C([N-]S(=O)(=O)CC1CCCCC1)[C@@H]1C[C@@H]1C(F)F	REAL250004758332	0	37	-1.0	-48.50	304.70	4.18	-44.32
N#CC1(C(=O)[N-]S(=O)(=O)CC2CCCCC2)CC(=O)C1	REAL250004758333	0	37	-1.0	-47.06	315.93	3.03	-44.03
CC1(C(=O)[N-]S(=O)(=O)CC2CCCCC2)C=CCCC1	REAL250004758334	0	44	-1.0	-51.64	337.42	5.33	-46.31
O=C([N-]S(=O)(=O)CC1CCCCC1)C1(C2CCC2)CC1	REAL250004758335	0	44	-1.0	-53.34	339.80	5.76	-47.58
CC(C)(F)CCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758336	0	42	-1.0	-48.84	332.70	4.57	-44.27
O=C(CN1C=NC=N1)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758337	0	36	-1.0	-54.37	302.17	4.34	-50.03
C#CCOCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758338	0	36	-1.0	-53.84	307.55	3.23	-50.61
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758339	0	36	-1.0	-52.10	300.57	4.38	-47.72
O=C([N-]S(=O)(=O)CC1CCCCC1)[C@H]1CC(=O)N1	REAL250004758340	0	35	-1.0	-48.30	292.14	-0.80	-49.10
O=C([N-]S(=O)(=O)CC1CCCCC1)C1C2C3CC1CC32	REAL250004758341	0	42	-1.0	-52.79	324.76	5.41	-47.38
O=C(C=CC1CCC1)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758342	0	41	-1.0	-51.77	329.18	5.20	-46.57
CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCCCC2)=CN1C	REAL250004758343	0	41	-1.0	-61.75	333.18	4.88	-56.87
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC2CCCCC2)O1	REAL250004758344	0	36	-1.0	-50.98	303.95	0.23	-50.75
O=C([N-]S(=O)(=O)C1=C(Cl)N=C2C=CC=CN21)C1CC1	REAL250004758345	0	28	-1.0	-54.56	274.95	2.56	-52.00
CC(=O)[N-]S(=O)(=O)C1=C(Cl)N=C2C=CC=CN21	REAL250004758346	0	24	-1.0	-52.24	244.09	0.96	-51.28
CCC(=O)[N-]S(=O)(=O)C1=C(Cl)N=C2C=CC=CN21	REAL250004758347	0	27	-1.0	-52.51	264.40	1.77	-50.74
O=C([N-]S(=O)(=O)C1=CN(C2=CC=CC=C2)N=C1)C1CC1	REAL250004758348	0	32	-1.0	-50.11	295.98	2.77	-47.34
CC(=O)[N-]S(=O)(=O)C1=CN(C2=CC=CC=C2)N=C1	REAL250004758349	0	28	-1.0	-47.92	265.18	1.17	-46.75
CC(C)C(=O)[N-]S(=O)(=O)C1=CN(C2=CC=CC=C2)N=C1	REAL250004758350	0	34	-1.0	-48.80	306.02	2.65	-46.15
CCCC(=O)[N-]S(=O)(=O)C1=CN(C2=CC=CC=C2)N=C1	REAL250004758351	0	34	-1.0	-48.51	306.97	2.75	-45.76
CCC(=O)[N-]S(=O)(=O)C1=CN(C2=CC=CC=C2)N=C1	REAL250004758352	0	31	-1.0	-48.28	285.47	1.99	-46.29
CC(=O)[N-]S(=O)(=O)C1=C(Br)C=CS1	REAL250004758353	0	18	-1.0	-48.69	216.90	-0.36	-49.05
CCC(=O)[N-]S(=O)(=O)C1=C(Br)C=CS1	REAL250004758354	0	21	-1.0	-49.01	237.21	0.45	-48.56
O=C([N-]S(=O)(=O)CC1=CC=C(Cl)N=C1)C1CC1	REAL250004758355	0	27	-1.0	-48.91	270.48	1.52	-47.39
CC(C)CC(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)N=C1	REAL250004758356	0	32	-1.0	-46.86	298.18	2.06	-44.80
O=C([N-]S(=O)(=O)CC1=CC=C(Cl)N=C1)C1CCC1	REAL250004758357	0	30	-1.0	-49.02	286.25	2.00	-47.02
CCOCC(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)N=C1	REAL250004758358	0	30	-1.0	-50.35	294.53	0.95	-49.40
CC(C)=CC(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)N=C1	REAL250004758359	0	30	-1.0	-49.20	289.45	1.99	-47.21
CC1CC1C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)N=C1	REAL250004758360	0	30	-1.0	-49.35	291.85	2.19	-47.16
CSCC(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)N=C1	REAL250004758361	0	27	-1.0	-48.58	283.01	1.16	-47.42
CCC(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)N=C1	REAL250004758362	0	32	-1.0	-47.97	298.63	2.03	-45.94
CC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)N=C1	REAL250004758363	0	32	-1.0	-48.29	300.38	1.94	-46.35
CC(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)N=C1	REAL250004758364	0	29	-1.0	-47.60	280.50	1.39	-46.21
CCCCC(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)N=C1	REAL250004758365	0	32	-1.0	-47.40	302.95	2.28	-45.12
CCCC(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)N=C1	REAL250004758366	0	29	-1.0	-47.27	281.45	1.50	-45.77
O=C(CC1CC1)[N-]S(=O)(=O)CC1=CC=C(Cl)N=C1	REAL250004758367	0	30	-1.0	-47.85	290.89	2.27	-45.58
COC(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)N=C1	REAL250004758368	0	30	-1.0	-50.59	292.90	0.71	-49.88
COC(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)N=C1	REAL250004758369	0	30	-1.0	-50.59	292.90	0.71	-49.88
C=CCCC(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)N=C1	REAL250004758370	0	30	-1.0	-46.98	294.26	2.06	-44.92
CCC=CC(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)N=C1	REAL250004758371	0	30	-1.0	-49.64	294.63	2.11	-47.53
CC=C(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)N=C1	REAL250004758372	0	30	-1.0	-50.80	290.38	2.11	-48.69
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=C(Cl)N=C2)CC1	REAL250004758373	0	30	-1.0	-49.50	290.17	2.20	-47.30
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)N=C1	REAL250004758374	0	30	-1.0	-49.38	291.85	2.19	-47.19
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)N=C1	REAL250004758375	0	30	-1.0	-49.37	291.85	2.19	-47.18
CCC(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)N=C1	REAL250004758376	0	26	-1.0	-46.97	259.95	0.73	-46.24
O=C([N-]S(=O)(=O)CC1=CC=C(Cl)N=C1)C1(F)CC1	REAL250004758377	0	27	-1.0	-46.77	277.14	1.57	-45.20
CC(CF)C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)N=C1	REAL250004758378	0	29	-1.0	-43.13	286.29	1.51	-41.62
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)N=C1	REAL250004758379	0	28	-1.0	-43.94	291.47	1.94	-42.00
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)N=C1	REAL250004758380	0	28	-1.0	-56.36	287.44	1.78	-54.58
CCC(F)C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)N=C1	REAL250004758381	0	29	-1.0	-46.60	287.92	1.54	-45.06
O=C([N-]S(=O)(=O)CC1=CC=C(Cl)N=C1)C1CC1F	REAL250004758382	0	27	-1.0	-44.44	277.27	1.61	-42.83
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)N=C1	REAL250004758383	0	30	-1.0	-49.38	291.85	2.19	-47.19
CO[C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)N=C1	REAL250004758384	0	30	-1.0	-50.62	292.90	0.70	-49.92
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)N=C1	REAL250004758385	0	29	-1.0	-50.62	293.33	2.64	-47.98
O=C([N-]S(=O)(=O)C1CCOCC1)C1=CC=C(Cl)O1	REAL250004758386	0	29	-1.0	-48.20	278.03	0.28	-47.92
CN1C=C(C=CC(=O)[N-]S(=O)(=O)C2CCOCC2)C=N1	REAL250004758387	0	36	-1.0	-55.76	314.56	0.71	-55.05
O=C([N-]S(=O)(=O)C1CCOCC1)C1CCOCC1	REAL250004758388	0	36	-1.0	-50.77	294.14	-0.49	-51.26
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C2CCOCC2)O1	REAL250004758389	0	36	-1.0	-53.69	315.53	1.83	-51.86
N#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=C1	REAL250004758390	0	33	-1.0	-53.02	299.40	2.16	-50.86
O=C(CC1CCCCC1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758391	0	41	-1.0	-50.18	320.77	2.61	-47.57
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CCOCC2)C=C1	REAL250004758392	0	38	-1.0	-50.93	322.46	3.00	-47.93
O=C([N-]S(=O)(=O)C1CCOCC1)C1CC2CCC1C2	REAL250004758393	0	39	-1.0	-52.83	303.28	2.11	-50.72
O=C([N-]S(=O)(=O)C1CCOCC1)C1=CC=C(F)C=C1	REAL250004758394	0	32	-1.0	-49.04	284.95	1.84	-47.20
O=C([N-]S(=O)(=O)C1CCOCC1)C1=CC=CN=C1	REAL250004758395	0	31	-1.0	-51.24	273.53	0.01	-51.23
O=C(CC1=CC=CS1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758396	0	32	-1.0	-49.29	291.16	1.47	-47.82
O=C([N-]S(=O)(=O)C1CCOCC1)C1=CC=CO1	REAL250004758397	0	29	-1.0	-53.69	260.97	-0.33	-54.02
CC1=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)SC=C1	REAL250004758398	0	32	-1.0	-52.26	286.64	1.34	-50.92
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)S1	REAL250004758399	0	32	-1.0	-53.59	291.54	1.50	-52.09
O=C(C=CC1=CC=CO1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758400	0	33	-1.0	-53.43	293.50	1.05	-52.38
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)C=C1	REAL250004758401	0	36	-1.0	-53.02	307.96	1.09	-51.93
O=C([N-]S(=O)(=O)C1CCOCC1)C1=CC=CC=C1F	REAL250004758402	0	32	-1.0	-59.13	283.11	1.83	-57.30
O=C([N-]S(=O)(=O)C1CCOCC1)C1=CC=CC=C1	REAL250004758403	0	32	-1.0	-54.78	278.56	1.77	-53.01
O=C(CCC1=CC=CC=C1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758404	0	38	-1.0	-49.83	322.44	3.13	-46.70
O=C([N-]S(=O)(=O)C1CCOCC1)C1CCCCC1	REAL250004758405	0	38	-1.0	-50.91	303.09	1.91	-49.00
CCCCCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758406	0	37	-1.0	-49.23	305.53	1.66	-47.57
O=C([N-]S(=O)(=O)C1CCOCC1)C1=CSC=C1	REAL250004758407	0	29	-1.0	-53.65	269.72	0.65	-53.00
CC1=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)C=CO1	REAL250004758408	0	32	-1.0	-52.91	279.29	0.43	-52.48
O=C(CC1C=CCC1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758409	0	36	-1.0	-51.45	296.28	1.88	-49.57
O=C([N-]S(=O)(=O)C1CCOCC1)C1=COC=C1	REAL250004758410	0	29	-1.0	-54.81	261.29	-0.33	-55.14
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=C1	REAL250004758411	0	36	-1.0	-57.19	308.03	1.07	-56.12
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)C=C1	REAL250004758412	0	33	-1.0	-48.52	299.36	2.17	-46.35
O=C([N-]S(=O)(=O)C1CCOCC1)C1CCCC1	REAL250004758413	0	35	-1.0	-50.75	284.70	1.26	-49.49
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758414	0	35	-1.0	-53.40	294.61	2.40	-51.00
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C2CCOCC2)=C1	REAL250004758415	0	38	-1.0	-53.79	315.99	3.06	-50.73
CC1=CC(C)=CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=C1	REAL250004758416	0	38	-1.0	-55.93	321.36	3.10	-52.83
O=C(CCC1CCCC1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758417	0	41	-1.0	-49.82	326.75	2.72	-47.10
O=C([N-]S(=O)(=O)C1CCOCC1)C1=CC=CC(F)=C1	REAL250004758418	0	32	-1.0	-53.06	284.97	1.84	-51.22
O=C([N-]S(=O)(=O)C1CCOCC1)C1=CC=CS1	REAL250004758419	0	29	-1.0	-52.80	269.74	0.70	-52.10
CC(C)(C)CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758420	0	37	-1.0	-47.56	294.23	1.13	-46.43
CC1=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)C=NN1C	REAL250004758421	0	35	-1.0	-53.38	298.49	-0.09	-53.47
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=N1	REAL250004758422	0	34	-1.0	-57.45	296.00	0.48	-56.97
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)C=C1	REAL250004758423	0	38	-1.0	-54.35	321.44	3.22	-51.13
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)C(C)=C1	REAL250004758424	0	38	-1.0	-53.52	315.98	3.07	-50.45
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=C1	REAL250004758425	0	35	-1.0	-55.47	299.96	2.44	-53.03
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)C=C1C	REAL250004758426	0	38	-1.0	-56.07	316.93	2.98	-53.09
CCOCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758427	0	32	-1.0	-52.18	275.61	-0.44	-52.62
CC(C)CCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758428	0	37	-1.0	-49.51	301.60	1.40	-48.11
CN1C=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)C=N1	REAL250004758429	0	32	-1.0	-52.98	282.96	-0.54	-53.52
O=C([N-]S(=O)(=O)C1CCOCC1)C1CC=CCC1	REAL250004758430	0	36	-1.0	-50.35	294.94	1.81	-48.54
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=C(C)O1	REAL250004758431	0	35	-1.0	-53.34	301.20	1.26	-52.08
CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758432	0	38	-1.0	-50.89	317.70	2.85	-48.04
N#CCSCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758433	0	30	-1.0	-52.62	284.92	0.40	-52.22
CN1C=CC=C1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758434	0	33	-1.0	-55.57	282.63	1.62	-53.95
COC(=O)NCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758435	0	33	-1.0	-45.60	290.54	-3.57	-49.17
CSC(C)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758436	0	32	-1.0	-51.73	282.65	0.35	-51.38
CCSCCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758437	0	35	-1.0	-47.25	307.24	1.46	-45.79
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)O1	REAL250004758438	0	35	-1.0	-54.11	304.37	1.28	-52.83
CCC1=NNC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=C1	REAL250004758439	0	35	-1.0	-48.24	303.07	-0.60	-48.84
O=C(CCC1CCCO1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758440	0	39	-1.0	-51.27	318.84	0.47	-50.80
O=C([N-]S(=O)(=O)C1CCOCC1)C1COCCO1	REAL250004758441	0	34	-1.0	-51.35	286.04	-1.35	-52.70
CC(F)(F)CCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758442	0	34	-1.0	-47.31	295.15	1.02	-46.29
COCCCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758443	0	35	-1.0	-51.07	296.21	-0.83	-51.90
CCOC(C)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758444	0	35	-1.0	-52.94	295.84	0.25	-52.69
CCOCCCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758445	0	38	-1.0	-51.05	318.06	0.14	-50.91
CC(C)OCCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758446	0	38	-1.0	-47.66	316.84	0.12	-47.54
COC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758447	0	36	-1.0	-55.85	311.28	-0.67	-56.52
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758448	0	33	-1.0	-59.43	283.91	0.21	-59.22
CN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758449	0	36	-1.0	-50.38	313.41	0.47	-49.91
O=C(COCC1CC1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758450	0	36	-1.0	-52.72	307.17	1.18	-51.54
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)C=C1	REAL250004758451	0	35	-1.0	-54.90	299.95	2.45	-52.45
O=C(CC1CCCC1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758452	0	38	-1.0	-50.23	304.12	1.97	-48.26
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=C1C	REAL250004758453	0	38	-1.0	-54.07	311.43	2.94	-51.13
O=C(CC1=CSC=C1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758454	0	32	-1.0	-48.81	290.92	1.30	-47.51
CCCCC(CC)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758455	0	43	-1.0	-49.33	336.28	3.36	-45.97
CCC(CC)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758456	0	37	-1.0	-49.25	293.28	1.82	-47.43
CCCCCCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758457	0	40	-1.0	-49.05	327.03	2.45	-46.60
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758458	0	35	-1.0	-56.94	301.85	-2.35	-59.29
O=C(CC1CCCO1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758459	0	36	-1.0	-55.46	297.02	0.39	-55.07
COCCSCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758460	0	36	-1.0	-49.10	319.24	-0.27	-49.37
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)CCC(F)F)=C1	REAL250004802965	0	30	-1.0	-46.14	286.87	2.62	-43.52
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004802966	0	34	-1.0	-50.90	304.12	3.65	-47.25
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C2)=C1	REAL250004802967	0	37	-1.0	-48.99	314.08	3.82	-45.17
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)COC(F)F)=C1	REAL250004802968	0	28	-1.0	-47.71	277.04	1.32	-46.39
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2=NN(C)N=C2)=C1	REAL250004802969	0	30	-1.0	-50.35	289.10	0.00	-50.35
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004802970	0	34	-1.0	-49.53	306.02	3.80	-45.73
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2CC2(F)F)=C1	REAL250004802971	0	28	-1.0	-46.75	276.25	2.52	-44.23
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004802972	0	33	-1.0	-52.20	313.30	3.17	-49.03
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004802973	0	34	-1.0	-49.36	303.73	3.66	-45.70
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004802974	0	34	-1.0	-47.94	301.91	3.18	-44.76
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)=C1	REAL250004802975	0	35	-1.0	-49.79	316.92	4.61	-45.18
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004802976	0	37	-1.0	-48.64	322.31	3.87	-44.77
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004802977	0	34	-1.0	-48.87	300.54	3.81	-45.06
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)CCCC#N)=C1	REAL250004802978	0	31	-1.0	-50.83	295.05	2.87	-47.96
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)CC2(C#N)CC2)=C1	REAL250004802979	0	32	-1.0	-55.22	300.68	3.21	-52.01
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2)=C1	REAL250004802980	0	31	-1.0	-58.81	294.21	1.63	-57.18
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004802981	0	37	-1.0	-49.38	327.51	4.58	-44.80
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)CCCC2CC2)=C1	REAL250004802982	0	37	-1.0	-47.37	327.33	4.70	-42.67
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)CC2CC2C)=C1	REAL250004802983	0	34	-1.0	-47.74	302.99	3.75	-43.99
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2=CN(C)N=N2)=C1	REAL250004802984	0	30	-1.0	-53.25	289.71	0.15	-53.10
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2=CN=CN2C)=C1	REAL250004802985	0	31	-1.0	-50.20	289.47	3.48	-46.72
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004802986	0	35	-1.0	-47.16	316.61	3.86	-43.30
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C(C)(C)C2CC2)=C1	REAL250004802987	0	37	-1.0	-49.45	316.68	4.04	-45.41
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C(C)C2CCC2)=C1	REAL250004802988	0	37	-1.0	-48.47	319.59	4.23	-44.24
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2CC23CC3)=C1	REAL250004802989	0	32	-1.0	-49.85	295.68	3.84	-46.01
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2(C)CC2F)=C1	REAL250004802990	0	31	-1.0	-44.94	289.13	3.11	-41.83
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004802991	0	37	-1.0	-47.43	317.98	3.72	-43.71
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2(F)CC2)=C1	REAL250004802992	0	28	-1.0	-47.06	269.91	2.41	-44.65
COC1(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC(F)=C2)CC1	REAL250004802993	0	32	-1.0	-47.92	293.58	1.54	-46.38
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2CCC(=O)C2)=C1	REAL250004802994	0	33	-1.0	-45.58	299.74	2.57	-43.01
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)CCCCC#N)=C1	REAL250004802995	0	34	-1.0	-48.06	316.57	3.65	-44.41
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2(CF)CC2)=C1	REAL250004802996	0	31	-1.0	-45.28	287.67	3.12	-42.16
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC3)=C1	REAL250004802997	0	33	-1.0	-50.77	299.51	1.56	-49.21
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2CC3CC3C2)=C1	REAL250004802998	0	35	-1.0	-49.36	305.99	4.18	-45.18
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2CCC2(C)C)=C1	REAL250004802999	0	37	-1.0	-48.67	315.20	3.96	-44.71
CCCC=CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004803000	0	34	-1.0	-49.40	308.89	3.74	-45.66
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004803001	0	31	-1.0	-51.77	291.95	2.55	-49.22
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C(C)CF)=C1	REAL250004803002	0	30	-1.0	-42.65	279.06	2.36	-40.29
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3COC[C@@H]32)=C1	REAL250004803003	0	33	-1.0	-47.97	299.25	1.71	-46.26
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)=C1	REAL250004803004	0	35	-1.0	-48.74	306.98	4.20	-44.54
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)=C1	REAL250004803005	0	35	-1.0	-48.59	311.80	4.26	-44.33
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004803006	0	30	-1.0	-45.24	286.84	1.93	-43.31
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2=CC=CN=N2)=C1	REAL250004803007	0	29	-1.0	-53.49	281.22	0.98	-52.51
COCC=CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004803008	0	32	-1.0	-50.44	299.66	1.24	-49.20
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004803009	0	30	-1.0	-54.14	286.07	1.78	-52.36
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2=NN(C)N=N2)=C1	REAL250004803010	0	29	-1.0	-51.58	284.02	-0.44	-52.02
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC(F)=C2)=C1	REAL250004803011	0	31	-1.0	-51.99	294.67	2.56	-49.43
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC(F)=C2)NC=N1	REAL250004803012	0	31	-1.0	-49.17	289.47	1.93	-47.24
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004803013	0	37	-1.0	-45.42	314.57	3.87	-41.55
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)COC2CC2)=C1	REAL250004803014	0	32	-1.0	-50.51	297.67	2.71	-47.80
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)=C1	REAL250004803015	0	35	-1.0	-49.50	307.41	4.58	-44.92
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2=NC=CC=N2)=C1	REAL250004803016	0	29	-1.0	-58.42	281.82	1.27	-57.15
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)CC2=CON=C2)=C1	REAL250004803017	0	30	-1.0	-46.64	287.71	1.97	-44.67
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)=C1	REAL250004803018	0	35	-1.0	-51.46	308.67	4.16	-47.30
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2(C)C=CCC2)=C1	REAL250004803019	0	35	-1.0	-49.49	308.11	3.89	-45.60
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004803020	0	37	-1.0	-46.46	322.59	4.14	-42.32
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2(C)CC=CC2)=C1	REAL250004803021	0	35	-1.0	-48.52	307.71	3.89	-44.63
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)CCC2(C)CC2)=C1	REAL250004803022	0	37	-1.0	-47.45	322.19	4.27	-43.18
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2CCC2F)=C1	REAL250004803023	0	31	-1.0	-52.53	283.89	2.98	-49.55
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)=C1	REAL250004803024	0	31	-1.0	-51.32	291.27	3.17	-48.15
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C(C)(C)CF)=C1	REAL250004803025	0	33	-1.0	-43.04	298.14	2.86	-40.18
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2CC=CCO2)=C1	REAL250004803026	0	33	-1.0	-50.90	298.79	2.84	-48.06
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004803027	0	37	-1.0	-47.34	330.17	4.36	-42.98
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004803030	0	34	-1.0	-46.98	308.64	3.57	-43.41
CC(=CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1)C(C)C	REAL250004803031	0	37	-1.0	-49.40	320.28	4.13	-45.27
CC(C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1)=C1CC1	REAL250004803032	0	32	-1.0	-51.13	297.62	3.90	-47.23
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2CC(F)C2)=C1	REAL250004803033	0	31	-1.0	-45.70	286.06	2.96	-42.74
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004803034	0	30	-1.0	-46.27	280.69	2.39	-43.88
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2(C)CC(C)C2)=C1	REAL250004803035	0	37	-1.0	-50.24	313.44	3.85	-46.39
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC(F)=C2)CCO1	REAL250004803036	0	33	-1.0	-49.38	297.39	2.26	-47.12
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)CCC(N)=O)=C1	REAL250004803037	0	31	-1.0	-48.27	290.40	-1.59	-49.86
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2CC2F)=C1	REAL250004803038	0	28	-1.0	-52.75	269.44	2.42	-50.33
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)CN2N=CN=N2)=C1	REAL250004803039	0	29	-1.0	-48.59	283.06	0.74	-47.85
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004803040	0	37	-1.0	-47.42	326.42	4.35	-43.07
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C=CC2CC2)=C1	REAL250004803041	0	32	-1.0	-49.83	298.29	3.76	-46.07
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004803042	0	35	-1.0	-50.87	314.09	4.49	-46.38
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=C1	REAL250004803043	0	31	-1.0	-49.40	284.64	3.04	-46.36
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C(C)C)=C1	REAL250004803044	0	37	-1.0	-49.73	325.09	4.36	-45.37
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C23CC(C2)CO3)=C1	REAL250004803045	0	33	-1.0	-52.14	296.87	1.52	-50.62
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)=C1	REAL250004803046	0	35	-1.0	-48.16	306.74	4.03	-44.13
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)CC2CC(=O)C2)=C1	REAL250004803047	0	33	-1.0	-48.00	303.35	2.73	-45.27
CCSCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004803049	0	31	-1.0	-48.54	297.24	2.91	-45.63
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)CC23CC(C2)C3)=C1	REAL250004803050	0	35	-1.0	-48.95	306.49	4.28	-44.67
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004803051	0	35	-1.0	-49.84	322.57	4.39	-45.45
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)CC2CC=CC2)=C1	REAL250004803052	0	35	-1.0	-48.14	308.77	4.10	-44.04
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2=CCCOC2)=C1	REAL250004803053	0	33	-1.0	-49.58	297.41	1.79	-47.79
C=CC1(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC(F)=C2)CCC1	REAL250004803054	0	35	-1.0	-50.76	307.83	4.16	-46.60
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H](C)C3)=C1	REAL250004803055	0	35	-1.0	-50.98	311.35	4.17	-46.81
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004803056	0	31	-1.0	-49.81	285.66	1.67	-48.14
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)=C1	REAL250004803057	0	35	-1.0	-49.27	305.95	4.12	-45.15
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)=C1	REAL250004803058	0	28	-1.0	-47.60	274.74	2.56	-45.04
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)=C1	REAL250004803059	0	28	-1.0	-47.55	274.73	2.56	-44.99
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](C)C3)=C1	REAL250004803060	0	35	-1.0	-51.52	312.69	4.20	-47.32
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C23CC(C2)OC3)=C1	REAL250004803061	0	33	-1.0	-47.19	297.10	1.37	-45.82
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)=C1	REAL250004803062	0	34	-1.0	-50.26	304.11	3.68	-46.58
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)CN2C=NC=N2)=C1	REAL250004803063	0	30	-1.0	-52.69	287.73	3.44	-49.25
C#CCOCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004803064	0	30	-1.0	-51.68	293.08	2.46	-49.22
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004803065	0	30	-1.0	-50.56	286.11	3.53	-47.03
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)=C1	REAL250004803066	0	29	-1.0	-45.92	277.62	-1.96	-47.88
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C=CC2CCC2)=C1	REAL250004803067	0	35	-1.0	-49.82	314.71	4.29	-45.53
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC(F)=C2)O1	REAL250004803068	0	30	-1.0	-49.23	289.48	-0.68	-49.91
O=C([N-]S(=O)(=O)C1=CN=CC(Cl)=C1)C1=CC=CN=C1	REAL250004803069	0	26	-1.0	-44.33	269.26	0.16	-44.17
O=C([N-]S(=O)(=O)C1=CN=CC(Cl)=C1)C1=CC=CO1	REAL250004803070	0	24	-1.0	-46.47	256.72	-0.16	-46.63
O=C([N-]S(=O)(=O)C1=CN=CC(Cl)=C1)C1CC1	REAL250004803071	0	24	-1.0	-43.73	247.19	0.34	-43.39
O=C([N-]S(=O)(=O)C1=CN=CC(Cl)=C1)C1=CC=CC=C1	REAL250004803072	0	27	-1.0	-47.10	274.30	1.95	-45.15
CC(C)CC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803073	0	29	-1.0	-42.15	274.89	0.92	-41.23
CCCCCC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803074	0	32	-1.0	-42.18	301.16	1.88	-40.30
O=C([N-]S(=O)(=O)C1=CN=CC(Cl)=C1)C1=COC=C1	REAL250004803075	0	24	-1.0	-46.64	257.02	-0.17	-46.81
O=C([N-]S(=O)(=O)C1=CN=CC(Cl)=C1)C1CCC1	REAL250004803076	0	27	-1.0	-43.72	263.39	0.84	-42.88
O=C([N-]S(=O)(=O)C1=CN=CC(Cl)=C1)C1CCCC1	REAL250004803077	0	30	-1.0	-43.57	279.72	1.43	-42.14
CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803078	0	32	-1.0	-40.94	289.86	1.44	-39.50
CCOCC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803079	0	27	-1.0	-44.76	271.24	-0.10	-44.86
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803080	0	27	-1.0	-44.50	266.36	0.86	-43.64
CC(C)CCC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803081	0	32	-1.0	-42.38	297.22	1.61	-40.77
CN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803082	0	28	-1.0	-47.26	278.37	1.79	-45.47
CSC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803083	0	27	-1.0	-44.42	278.17	0.56	-43.86
COCCCC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803084	0	30	-1.0	-43.83	291.83	-0.61	-44.44
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803085	0	30	-1.0	-45.36	291.46	0.59	-44.77
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803086	0	28	-1.0	-51.50	279.65	0.41	-51.09
CC1CC1C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803087	0	27	-1.0	-44.34	268.55	1.01	-43.33
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803088	0	32	-1.0	-42.06	291.18	2.12	-39.94
CSCC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803089	0	24	-1.0	-43.11	259.72	-0.02	-43.13
CCC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803090	0	29	-1.0	-43.00	275.33	0.85	-42.15
CSCCC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803091	0	27	-1.0	-40.25	281.39	0.79	-39.46
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803092	0	29	-1.0	-43.20	277.09	0.75	-42.45
CC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803093	0	26	-1.0	-42.45	257.21	0.22	-42.23
CCCCC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803094	0	29	-1.0	-42.20	279.66	1.10	-41.10
CCCC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803095	0	26	-1.0	-42.26	258.16	0.32	-41.94
O=C(CC1CC1)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803096	0	27	-1.0	-42.82	267.60	1.09	-41.73
COC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803097	0	27	-1.0	-45.07	269.60	-0.37	-45.44
COC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803098	0	27	-1.0	-45.07	269.60	-0.37	-45.44
CC(C)OCC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803099	0	30	-1.0	-45.05	291.51	0.64	-44.41
CCCOCC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803100	0	30	-1.0	-44.67	292.73	0.70	-43.97
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803101	0	30	-1.0	-45.12	286.27	0.32	-44.80
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803102	0	32	-1.0	-43.93	291.32	1.23	-42.70
COC(C)CC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803103	0	30	-1.0	-44.19	289.47	0.19	-44.00
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803104	0	30	-1.0	-45.28	287.67	1.74	-43.54
O=C([N-]S(=O)(=O)C1=CN=CC(Cl)=C1)C1=COC=N1	REAL250004803105	0	23	-1.0	-47.80	251.55	-3.65	-51.45
COCC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803106	0	30	-1.0	-40.73	290.04	-0.69	-41.42
C=CCOCC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803107	0	28	-1.0	-44.81	284.14	0.47	-44.34
C=CCCC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803108	0	27	-1.0	-41.87	270.97	0.88	-40.99
O=C(CCC1CC1)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803109	0	30	-1.0	-42.23	289.78	1.88	-40.35
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803110	0	32	-1.0	-42.31	291.23	1.41	-40.90
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803111	0	30	-1.0	-46.14	283.11	0.08	-46.06
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803112	0	32	-1.0	-43.05	296.83	1.61	-41.44
O=C([N-]S(=O)(=O)C1=CN=CC(Cl)=C1)C1CC=CC1	REAL250004803113	0	28	-1.0	-43.14	272.20	1.33	-41.81
O=C(CC1CCC1)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803114	0	30	-1.0	-42.94	284.56	1.62	-41.32
CCC=CC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803115	0	27	-1.0	-44.40	271.33	0.93	-43.47
CCC1(C(=O)[N-]S(=O)(=O)C2=CN=CC(Cl)=C2)CC1	REAL250004803116	0	30	-1.0	-45.22	289.71	1.53	-43.69
O=C([N-]S(=O)(=O)C1=CN=CC(Cl)=C1)C1=COCC1	REAL250004803117	0	26	-1.0	-44.81	264.42	-0.58	-45.39
CC(C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1)C1CC1	REAL250004803118	0	30	-1.0	-43.38	286.51	1.65	-41.73
CCOCCC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803119	0	30	-1.0	-40.54	292.19	-0.41	-40.95
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC(Cl)=C2)CCC1	REAL250004803120	0	30	-1.0	-44.54	282.03	1.36	-43.18
C=CCCCC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803121	0	30	-1.0	-42.23	292.47	1.66	-40.57
O=C([N-]S(=O)(=O)C1=CN=CC(Cl)=C1)C1=CCCC1	REAL250004803122	0	28	-1.0	-46.15	274.70	1.44	-44.71
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=CN=CC(Cl)=C2)=C1	REAL250004803123	0	28	-1.0	-51.55	283.47	1.45	-50.10
O=C(C=C1CCC1)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803124	0	28	-1.0	-46.00	275.83	1.55	-44.45
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803125	0	27	-1.0	-45.57	267.09	0.93	-44.64
CC1CC(C(=O)[N-]S(=O)(=O)C2=CN=CC(Cl)=C2)C1	REAL250004803126	0	30	-1.0	-43.47	283.13	1.44	-42.03
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC(Cl)=C2)CC1	REAL250004803127	0	27	-1.0	-44.31	266.89	1.01	-43.30
CSC=CC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803128	0	25	-1.0	-43.50	272.32	0.46	-43.04
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803129	0	30	-1.0	-43.63	283.78	1.55	-42.08
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803130	0	30	-1.0	-43.68	283.78	1.55	-42.13
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC(Cl)=C2)COC1	REAL250004803131	0	28	-1.0	-40.35	273.83	-1.33	-41.68
O=C([N-]S(=O)(=O)C1=CN=CC(Cl)=C1)C1=CN=CN=C1	REAL250004803132	0	25	-1.0	-39.49	264.19	-0.04	-39.53
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803133	0	27	-1.0	-40.92	275.03	-2.75	-43.67
C#CCCCC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803134	0	28	-1.0	-43.62	285.44	1.62	-42.00
CC1(CC(=O)[N-]S(=O)(=O)C2=CN=CC(Cl)=C2)CC1	REAL250004803135	0	30	-1.0	-42.42	287.59	1.59	-40.83
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803136	0	32	-1.0	-42.06	293.11	1.59	-40.47
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803137	0	27	-1.0	-44.37	268.56	1.01	-43.36
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803138	0	29	-1.0	-40.66	279.14	0.95	-39.71
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803139	0	27	-1.0	-44.36	268.55	1.01	-43.35
O=C([N-]S(=O)(=O)C1=CN=CC(Cl)=C1)C1=CC=NC=N1	REAL250004803140	0	25	-1.0	-44.36	265.13	-0.15	-44.51
O=C([N-]S(=O)(=O)C1=CN=CC(Cl)=C1)C1(F)CCC1	REAL250004803141	0	27	-1.0	-42.42	269.86	0.87	-41.55
O=C(CCC(F)F)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803142	0	26	-1.0	-41.63	270.82	0.59	-41.04
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803143	0	30	-1.0	-45.71	288.06	1.62	-44.09
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803144	0	30	-1.0	-44.31	289.95	1.77	-42.54
O=C([N-]S(=O)(=O)C1=CN=CC(Cl)=C1)C1CC1(F)F	REAL250004803145	0	24	-1.0	-42.11	260.16	0.49	-41.62
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803146	0	30	-1.0	-44.15	287.68	1.63	-42.52
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803147	0	30	-1.0	-42.94	285.85	1.14	-41.80
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803148	0	30	-1.0	-43.60	284.47	1.78	-41.82
N#CCCCC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803149	0	27	-1.0	-45.90	279.01	0.83	-45.07
N#CC1(CC(=O)[N-]S(=O)(=O)C2=CN=CC(Cl)=C2)CC1	REAL250004803150	0	28	-1.0	-50.62	284.64	1.18	-49.44
CC1CC1CC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803151	0	30	-1.0	-42.89	288.96	1.77	-41.12
O=C([N-]S(=O)(=O)C1=CN=CC(Cl)=C1)C1CC12CC2	REAL250004803152	0	28	-1.0	-44.88	279.61	1.80	-43.08
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC(Cl)=C2)CC1F	REAL250004803153	0	27	-1.0	-40.16	273.09	1.08	-39.08
O=C([N-]S(=O)(=O)C1=CN=CC(Cl)=C1)C1(F)CC1	REAL250004803154	0	24	-1.0	-42.22	253.85	0.38	-41.84
COC1(C(=O)[N-]S(=O)(=O)C2=CN=CC(Cl)=C2)CC1	REAL250004803155	0	28	-1.0	-43.92	279.36	-0.77	-44.69
O=C([N-]S(=O)(=O)C1=CN=CC(Cl)=C1)C1(CF)CC1	REAL250004803156	0	27	-1.0	-40.49	271.61	1.09	-39.40
CCCC=CC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803157	0	30	-1.0	-44.20	292.83	1.71	-42.49
CC(CF)C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803158	0	26	-1.0	-38.24	263.19	0.33	-37.91
O=C([N-]S(=O)(=O)C1=CN=CC(Cl)=C1)C1=CC=CN=N1	REAL250004803159	0	25	-1.0	-48.43	265.17	-1.05	-49.48
COCC=CC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803160	0	28	-1.0	-45.12	283.60	-0.79	-45.91
O=C(COC1CC1)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803161	0	28	-1.0	-45.57	281.59	0.68	-44.89
O=C([N-]S(=O)(=O)C1=CN=CC(Cl)=C1)C1=NC=CC=N1	REAL250004803162	0	25	-1.0	-53.11	265.76	-0.76	-53.87
O=C([N-]S(=O)(=O)C1=CN=CC(Cl)=C1)C1CCC1F	REAL250004803163	0	27	-1.0	-47.38	267.82	0.95	-46.43
O=C([N-]S(=O)(=O)C1=CN=CC(Cl)=C1)[C@@H]1C[C@H]1CF	REAL250004803164	0	27	-1.0	-44.57	275.15	1.14	-43.43
CC(C)(CF)C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803165	0	29	-1.0	-38.52	282.09	0.83	-37.69
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803166	0	25	-1.0	-39.25	268.18	0.76	-38.49
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803167	0	25	-1.0	-51.11	264.15	0.64	-50.47
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803168	0	30	-1.0	-41.98	292.58	1.54	-40.44
CC(C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1)=C1CC1	REAL250004803169	0	28	-1.0	-46.10	281.56	1.87	-44.23
O=C([N-]S(=O)(=O)C1=CN=CC(Cl)=C1)C1CC(F)C1	REAL250004803170	0	27	-1.0	-43.98	270.04	0.94	-43.04
CCC(F)C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803171	0	26	-1.0	-41.38	264.63	0.36	-41.02
NC(=O)CCC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803172	0	27	-1.0	-43.54	274.34	-3.62	-47.16
O=C([N-]S(=O)(=O)C1=CN=CC(Cl)=C1)C1CC1F	REAL250004803173	0	24	-1.0	-47.67	253.37	0.39	-47.28
O=C(C=CC1CC1)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803174	0	28	-1.0	-44.56	282.21	1.73	-42.83
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803175	0	27	-1.0	-44.37	268.56	1.01	-43.36
CCSCC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803176	0	27	-1.0	-43.48	281.19	0.88	-42.60
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803177	0	27	-1.0	-45.09	269.60	-0.36	-45.45
O=C([N-]S(=O)(=O)C1=CN=CC(Cl)=C1)[C@@H]1CC1(F)F	REAL250004803178	0	24	-1.0	-42.56	258.67	0.53	-42.03
O=C([N-]S(=O)(=O)C1=CN=CC(Cl)=C1)[C@H]1CC1(F)F	REAL250004803179	0	24	-1.0	-42.55	258.66	0.53	-42.02
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2=CN=CC(Cl)=C2)[C@H]1C	REAL250004803180	0	30	-1.0	-44.98	288.03	1.65	-43.33
C#CCOCC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803181	0	26	-1.0	-46.59	277.02	0.43	-46.16
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004803182	0	26	-1.0	-45.69	270.03	1.50	-44.19
O=C([N-]S(=O)(=O)C1=CN=CC(Cl)=C1)[C@H]1CC(=O)N1	REAL250004803183	0	25	-1.0	-42.43	261.11	-4.10	-46.53
CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Br	REAL250004803184	0	24	-1.0	-49.20	244.74	1.85	-47.35
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2)N=C1C	REAL250004803185	0	33	-1.0	-60.42	303.05	1.27	-59.15
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=CO2)N=C1C	REAL250004803186	0	31	-1.0	-62.96	290.50	0.96	-62.00
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC2)N=C1C	REAL250004803187	0	31	-1.0	-59.88	281.03	1.44	-58.44
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2)N=C1C	REAL250004803188	0	34	-1.0	-63.77	308.08	3.07	-60.70
CCN1C=C(S(=O)(=O)[N-]C(=O)CC(C)C)N=C1C	REAL250004803189	0	36	-1.0	-58.06	308.70	2.04	-56.02
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CCCCC2)N=C1C	REAL250004803190	0	40	-1.0	-59.91	332.79	3.21	-56.70
CCCCCC(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004803191	0	39	-1.0	-58.16	334.97	3.00	-55.16
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CSC=C2)N=C1C	REAL250004803192	0	31	-1.0	-62.29	299.27	1.92	-60.37
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=C(C)OC=C2)N=C1C	REAL250004803193	0	34	-1.0	-62.01	309.02	1.75	-60.26
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2C=CCC2)N=C1C	REAL250004803194	0	38	-1.0	-60.89	325.81	3.21	-57.68
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=COC=C2)N=C1C	REAL250004803195	0	31	-1.0	-62.82	290.82	0.96	-61.86
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CCC2)N=C1C	REAL250004803196	0	34	-1.0	-60.42	296.59	1.95	-58.47
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CCCC2)N=C1C	REAL250004803197	0	37	-1.0	-59.76	313.68	2.55	-57.21
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=CS2)N=C1C	REAL250004803198	0	31	-1.0	-61.56	299.27	2.00	-59.56
CCN1C=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C)N=C1C	REAL250004803199	0	39	-1.0	-57.08	323.66	2.56	-54.52
CCOCC(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004803200	0	34	-1.0	-60.56	305.04	1.01	-59.55
CCN1C=C(S(=O)(=O)[N-]C(=O)C=C(C)C)N=C1C	REAL250004803201	0	34	-1.0	-60.76	300.17	1.97	-58.79
CCN1C=C(S(=O)(=O)[N-]C(=O)CCC(C)C)N=C1C	REAL250004803202	0	39	-1.0	-58.43	331.03	2.73	-55.70
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2)N=C1C	REAL250004803203	0	34	-1.0	-62.17	312.49	0.74	-61.43
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC=CCC2)N=C1C	REAL250004803204	0	38	-1.0	-59.47	324.56	3.09	-56.38
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=CN2C)N=C1C	REAL250004803205	0	35	-1.0	-63.32	312.14	2.91	-60.41
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)SC)N=C1C	REAL250004803206	0	34	-1.0	-60.44	311.98	1.68	-58.76
CCN1C=C(S(=O)(=O)[N-]C(=O)CCCOC)N=C1C	REAL250004803207	0	37	-1.0	-59.68	325.64	0.51	-59.17
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004803208	0	37	-1.0	-61.23	325.27	1.71	-59.52
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CNC=C2C)N=C1C	REAL250004803209	0	35	-1.0	-67.54	313.62	1.52	-66.02
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2CCCC2)N=C1C	REAL250004803210	0	40	-1.0	-59.19	333.81	3.30	-55.89
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC2C)N=C1C	REAL250004803211	0	34	-1.0	-60.68	302.34	2.13	-58.55
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004803212	0	39	-1.0	-58.31	325.28	3.20	-55.11
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C)O2)N=C1C	REAL250004803213	0	34	-1.0	-63.95	312.42	1.78	-62.17
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=C(C)C=CO2)N=C1C	REAL250004803214	0	34	-1.0	-63.61	308.39	1.65	-61.96
CCN1C=C(S(=O)(=O)[N-]C(=O)CSC)N=C1C	REAL250004803215	0	31	-1.0	-59.03	293.53	1.10	-57.93
CCC(C)C(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004803216	0	36	-1.0	-58.97	309.14	1.96	-57.01
CCN1C=C(S(=O)(=O)[N-]C(=O)CCSC)N=C1C	REAL250004803217	0	34	-1.0	-56.12	315.21	1.91	-54.21
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)(C)C)N=C1C	REAL250004803218	0	36	-1.0	-59.29	310.91	1.87	-57.42
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)C)N=C1C	REAL250004803219	0	33	-1.0	-58.40	291.02	1.33	-57.07
CCCCC(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004803220	0	36	-1.0	-58.29	313.47	2.22	-56.07
CCCC(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004803221	0	33	-1.0	-58.08	291.97	1.43	-56.65
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2CC2)N=C1C	REAL250004803222	0	34	-1.0	-58.91	301.38	2.22	-56.69
CCN1C=C(S(=O)(=O)[N-]C(=O)C=C(C)C2CC2)N=C1C	REAL250004803223	0	38	-1.0	-61.00	328.04	3.42	-57.58
CCN1C=C(S(=O)(=O)[N-]C(=O)C=C2CCCC2)N=C1C	REAL250004803224	0	38	-1.0	-62.45	326.07	3.27	-59.18
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)OC)N=C1C	REAL250004803225	0	34	-1.0	-60.73	303.42	0.75	-59.98
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004803226	0	40	-1.0	-60.37	343.14	3.52	-56.85
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)OC)N=C1C	REAL250004803227	0	34	-1.0	-60.73	303.42	0.75	-59.98
CCN1C=C(S(=O)(=O)[N-]C(=O)CC(C)C2CC2)N=C1C	REAL250004803228	0	40	-1.0	-58.31	338.34	3.50	-54.81
CCN1C=C(S(=O)(=O)[N-]C(=O)COC(C)C)N=C1C	REAL250004803229	0	37	-1.0	-60.90	325.32	1.75	-59.15
CCCOCC(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004803230	0	37	-1.0	-60.41	326.54	1.82	-58.59
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004803231	0	37	-1.0	-59.74	324.56	1.60	-58.14
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=NN2C)N=C1C	REAL250004803232	0	34	-1.0	-56.05	307.21	1.21	-54.84
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)(C)CC)N=C1C	REAL250004803233	0	39	-1.0	-60.18	325.13	2.35	-57.83
CCN1C=C(S(=O)(=O)[N-]C(=O)CC(C)OC)N=C1C	REAL250004803234	0	37	-1.0	-60.07	323.28	1.30	-58.77
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004803235	0	37	-1.0	-61.65	321.49	2.85	-58.80
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=C(C)OC=N2)N=C1C	REAL250004803236	0	33	-1.0	-64.49	304.90	-1.67	-66.16
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CCCC2)N=C1C	REAL250004803237	0	40	-1.0	-60.68	332.99	3.06	-57.62
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=COC=N2)N=C1C	REAL250004803238	0	30	-1.0	-64.29	285.33	-2.52	-66.81
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)COC)N=C1C	REAL250004803239	0	37	-1.0	-56.37	323.85	0.43	-55.94
C=CCOCC(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004803240	0	35	-1.0	-60.79	317.95	1.59	-59.20
C=CCCC(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004803241	0	34	-1.0	-57.91	304.78	2.00	-55.91
CCN1C=C(S(=O)(=O)[N-]C(=O)CCC2CC2)N=C1C	REAL250004803242	0	37	-1.0	-58.51	323.56	3.01	-55.50
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)C(C)C)N=C1C	REAL250004803243	0	39	-1.0	-58.52	325.04	2.53	-55.99
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)(C)OC)N=C1C	REAL250004803244	0	37	-1.0	-62.08	316.92	1.20	-60.88
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004803245	0	39	-1.0	-59.23	330.64	2.73	-56.50
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC=CC2)N=C1C	REAL250004803246	0	35	-1.0	-59.25	306.01	2.45	-56.80
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2CCC2)N=C1C	REAL250004803247	0	37	-1.0	-59.34	318.35	2.74	-56.60
CCC=CC(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004803248	0	34	-1.0	-60.76	305.14	2.03	-58.73
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(CC)CC2)N=C1C	REAL250004803249	0	37	-1.0	-61.87	323.36	2.63	-59.24
CCN1C=C(S(=O)(=O)[N-]C(=O)CCC2CCC2)N=C1C	REAL250004803250	0	40	-1.0	-58.38	340.34	3.51	-54.87
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=COCC2)N=C1C	REAL250004803251	0	33	-1.0	-60.85	298.23	0.54	-60.31
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)C2CC2)N=C1C	REAL250004803252	0	37	-1.0	-58.82	320.94	2.80	-56.02
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(CC)CCC2)N=C1C	REAL250004803253	0	40	-1.0	-61.64	334.38	2.96	-58.68
CCOCCC(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004803254	0	37	-1.0	-56.29	326.00	0.71	-55.58
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CCC2)N=C1C	REAL250004803255	0	37	-1.0	-60.99	315.76	2.49	-58.50
C=CCCCC(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004803256	0	37	-1.0	-58.19	326.28	2.78	-55.41
CCCC1(C(=O)[N-]S(=O)(=O)C2=CN(CC)C(C)=N2)CC1	REAL250004803257	0	40	-1.0	-62.06	345.08	3.39	-58.67
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CCCC2)N=C1C	REAL250004803258	0	35	-1.0	-62.76	308.49	2.56	-60.20
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CN(C)C=C2)N=C1C	REAL250004803259	0	35	-1.0	-68.61	317.28	2.57	-66.04
CCN1C=C(S(=O)(=O)[N-]C(=O)C=C2CCC2)N=C1C	REAL250004803260	0	35	-1.0	-62.56	309.62	2.67	-59.89
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC2(C)CC)N=C1C	REAL250004803261	0	40	-1.0	-60.47	334.64	3.32	-57.15
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004803262	0	34	-1.0	-61.79	300.90	2.02	-59.77
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC23CCC3)N=C1C	REAL250004803263	0	38	-1.0	-61.54	328.28	3.39	-58.15
CCC(=CC(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1)CC	REAL250004803264	0	40	-1.0	-60.42	340.25	3.47	-56.95
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(C(C)C)CC2)N=C1C	REAL250004803265	0	40	-1.0	-61.95	334.76	3.12	-58.83
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC(C)C2)N=C1C	REAL250004803266	0	37	-1.0	-59.85	316.98	2.56	-57.29
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CC2)N=C1C	REAL250004803267	0	34	-1.0	-60.20	300.89	2.11	-58.09
CCN1C=C(S(=O)(=O)[N-]C(=O)C=CSC)N=C1C	REAL250004803268	0	32	-1.0	-59.77	306.13	1.58	-58.19
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)N=C1C	REAL250004803269	0	37	-1.0	-60.04	317.63	2.67	-57.37
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2=CC=CO2)N=C1C	REAL250004803270	0	34	-1.0	-60.40	311.21	1.79	-58.61
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=C(C)CCC2)N=C1C	REAL250004803271	0	38	-1.0	-63.20	326.73	3.27	-59.93
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC2(C)C)N=C1C	REAL250004803272	0	37	-1.0	-60.24	317.57	2.67	-57.57
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(C)COC2)N=C1C	REAL250004803273	0	35	-1.0	-55.80	307.68	-0.22	-56.02
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CCCC2C)N=C1C	REAL250004803274	0	40	-1.0	-60.38	329.72	3.04	-57.34
C#CCCCCC(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004803275	0	38	-1.0	-58.23	340.75	3.52	-54.71
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=C(C)N=CO2)N=C1C	REAL250004803276	0	33	-1.0	-59.97	303.18	-1.72	-61.69
C#CCOCCC(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004803277	0	36	-1.0	-57.11	331.78	1.24	-55.87
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CCC(C)C2)N=C1C	REAL250004803278	0	40	-1.0	-60.22	334.19	3.17	-57.05
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2)N=C1C	REAL250004803279	0	32	-1.0	-54.82	297.99	1.07	-53.75
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CCOCC2)N=C1C	REAL250004803280	0	36	-1.0	-61.53	315.15	0.87	-60.66
CC#CCCCC(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004803281	0	38	-1.0	-60.59	341.07	3.69	-56.90
CCN1C=C(S(=O)(=O)[N-]C(=O)C2C=CCCC2)N=C1C	REAL250004803282	0	38	-1.0	-60.25	324.14	3.11	-57.14
CCN1C=C(S(=O)(=O)[N-]C(=O)CNC(C)=O)N=C1C	REAL250004803283	0	34	-1.0	-56.23	309.15	-1.65	-57.88
C#CCCCC(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004803284	0	35	-1.0	-59.68	319.25	2.73	-56.95
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2(C)CC2)N=C1C	REAL250004803285	0	37	-1.0	-58.69	321.65	2.69	-56.00
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004803286	0	39	-1.0	-58.20	326.92	2.69	-55.51
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)N=C1C	REAL250004803287	0	34	-1.0	-60.66	302.34	2.12	-58.54
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=COC(C)=C2)N=C1C	REAL250004803288	0	34	-1.0	-62.87	312.75	1.78	-61.09
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2=NNC=C2)N=C1C	REAL250004803289	0	34	-1.0	-66.02	309.52	0.11	-65.91
CCN1C=C(S(=O)(=O)[N-]C(=O)C(F)C(C)C)N=C1C	REAL250004803290	0	36	-1.0	-55.90	312.95	2.07	-53.83
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2=COC=C2)N=C1C	REAL250004803291	0	34	-1.0	-60.14	311.19	1.62	-58.52
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)N=C1C	REAL250004803292	0	34	-1.0	-60.47	302.41	2.13	-58.34
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=NC=N2)N=C1C	REAL250004803293	0	32	-1.0	-60.42	298.95	0.97	-59.45
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(F)CCC2)N=C1C	REAL250004803294	0	34	-1.0	-58.66	303.83	1.98	-56.68
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CN=NN2C)N=C1C	REAL250004803295	0	33	-1.0	-52.47	302.03	-0.20	-52.67
CCN1C=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C#N)N=C1C	REAL250004803296	0	37	-1.0	-50.42	322.96	2.17	-48.25
CCN1C=C(S(=O)(=O)[N-]C(=O)CCC(F)F)N=C1C	REAL250004803297	0	33	-1.0	-57.41	304.63	1.71	-55.70
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004803298	0	37	-1.0	-62.25	321.87	2.73	-59.52
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C2)N=C1C	REAL250004803299	0	40	-1.0	-60.58	337.47	3.06	-57.52
CCN1C=C(S(=O)(=O)[N-]C(=O)COC(F)F)N=C1C	REAL250004803300	0	31	-1.0	-58.42	294.79	0.41	-58.01
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=NN(C)N=C2)N=C1C	REAL250004803301	0	33	-1.0	-61.58	306.83	-0.91	-62.49
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004803302	0	37	-1.0	-60.75	323.80	2.88	-57.87
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC2(F)F)N=C1C	REAL250004803303	0	31	-1.0	-58.45	293.97	1.61	-56.84
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004803304	0	36	-1.0	-63.09	331.06	2.25	-60.84
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004803305	0	37	-1.0	-60.53	321.64	2.74	-57.79
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004803306	0	37	-1.0	-59.12	319.66	2.25	-56.87
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)N=C1C	REAL250004803307	0	38	-1.0	-61.16	334.64	3.71	-57.45
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004803308	0	40	-1.0	-59.82	340.06	2.96	-56.86
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004803309	0	37	-1.0	-60.27	318.27	2.90	-57.37
CCN1C=C(S(=O)(=O)[N-]C(=O)CCCC#N)N=C1C	REAL250004803310	0	34	-1.0	-61.63	312.81	1.95	-59.68
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2(C#N)CC2)N=C1C	REAL250004803311	0	35	-1.0	-67.11	318.43	2.30	-64.81
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2)N=C1C	REAL250004803312	0	34	-1.0	-70.40	311.94	0.72	-69.68
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004803313	0	40	-1.0	-60.60	345.24	3.67	-56.93
CCN1C=C(S(=O)(=O)[N-]C(=O)CCCC2CC2)N=C1C	REAL250004803314	0	40	-1.0	-58.44	345.06	3.79	-54.65
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2CC2C)N=C1C	REAL250004803315	0	37	-1.0	-59.11	320.72	2.85	-56.26
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=N2)N=C1C	REAL250004803316	0	33	-1.0	-64.66	307.47	-0.76	-65.42
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CN=CN2C)N=C1C	REAL250004803317	0	34	-1.0	-61.02	307.20	2.58	-58.44
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004803318	0	38	-1.0	-58.22	334.36	2.94	-55.28
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)(C)C2CC2)N=C1C	REAL250004803319	0	40	-1.0	-60.79	334.41	3.12	-57.67
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)C2CCC2)N=C1C	REAL250004803320	0	40	-1.0	-59.85	337.31	3.33	-56.52
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC23CC3)N=C1C	REAL250004803321	0	35	-1.0	-61.02	313.47	2.92	-58.10
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CC2F)N=C1C	REAL250004803322	0	34	-1.0	-64.77	305.35	2.23	-62.54
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004803323	0	40	-1.0	-58.78	337.42	2.78	-56.00
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(F)CC2)N=C1C	REAL250004803324	0	31	-1.0	-58.63	287.79	1.50	-57.13
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(OC)CC2)N=C1C	REAL250004803325	0	35	-1.0	-58.62	311.34	0.63	-57.99
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CCC(=O)C2)N=C1C	REAL250004803326	0	36	-1.0	-56.50	317.55	1.67	-54.83
CCN1C=C(S(=O)(=O)[N-]C(=O)CCCCC#N)N=C1C	REAL250004803327	0	37	-1.0	-58.90	334.31	2.74	-56.16
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(CF)CC2)N=C1C	REAL250004803328	0	34	-1.0	-55.52	305.62	2.21	-53.31
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC3)N=C1C	REAL250004803329	0	36	-1.0	-58.01	317.26	0.69	-57.32
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC3CC3C2)N=C1C	REAL250004803330	0	38	-1.0	-60.58	323.72	3.28	-57.30
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CCC2(C)C)N=C1C	REAL250004803331	0	40	-1.0	-61.39	333.97	2.88	-58.51
CCCC=CC(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004803332	0	37	-1.0	-60.52	326.65	2.80	-57.72
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=COC=C2C)N=C1C	REAL250004803333	0	34	-1.0	-62.34	309.87	1.63	-60.71
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)CF)N=C1C	REAL250004803334	0	33	-1.0	-53.45	296.80	1.45	-52.00
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3COC[C@@H]32)N=C1C	REAL250004803335	0	36	-1.0	-59.13	317.02	0.80	-58.33
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)N=C1C	REAL250004803336	0	38	-1.0	-59.78	325.11	3.27	-56.51
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)N=C1C	REAL250004803337	0	38	-1.0	-59.58	329.72	3.34	-56.24
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CON=C2C)N=C1C	REAL250004803338	0	33	-1.0	-55.92	304.55	1.02	-54.90
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=N2)N=C1C	REAL250004803339	0	32	-1.0	-64.90	298.96	0.06	-64.84
CCN1C=C(S(=O)(=O)[N-]C(=O)C=CCOC)N=C1C	REAL250004803340	0	35	-1.0	-61.54	317.41	0.31	-61.23
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=NOC=C2C)N=C1C	REAL250004803341	0	33	-1.0	-65.53	303.83	0.86	-64.67
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=NN(C)N=N2)N=C1C	REAL250004803342	0	32	-1.0	-62.74	301.75	-1.35	-64.09
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CC(C)=CO2)N=C1C	REAL250004803343	0	34	-1.0	-63.26	312.42	1.65	-61.61
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=C(C)N=CN2)N=C1C	REAL250004803344	0	34	-1.0	-59.39	307.40	1.01	-58.38
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004803345	0	40	-1.0	-56.67	332.33	2.96	-53.71
CCN1C=C(S(=O)(=O)[N-]C(=O)COC2CC2)N=C1C	REAL250004803346	0	35	-1.0	-61.58	315.39	1.81	-59.77
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)N=C1C	REAL250004803347	0	38	-1.0	-60.89	325.20	3.65	-57.24
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=NC=CC=N2)N=C1C	REAL250004803348	0	32	-1.0	-69.80	299.55	0.36	-69.44
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2=CON=C2)N=C1C	REAL250004803349	0	33	-1.0	-57.82	305.44	1.06	-56.76
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)N=C1C	REAL250004803350	0	38	-1.0	-62.89	326.39	3.24	-59.65
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(C)C=CCC2)N=C1C	REAL250004803351	0	38	-1.0	-59.88	325.90	2.97	-56.91
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004803352	0	40	-1.0	-58.35	341.35	3.26	-55.09
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CC=CC2)N=C1C	REAL250004803353	0	38	-1.0	-59.69	325.67	2.96	-56.73
CCN1C=C(S(=O)(=O)[N-]C(=O)CCC2(C)CC2)N=C1C	REAL250004803354	0	40	-1.0	-58.72	339.90	3.36	-55.36
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CCC2F)N=C1C	REAL250004803355	0	34	-1.0	-58.64	303.87	2.03	-56.61
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)N=C1C	REAL250004803356	0	34	-1.0	-60.76	308.93	2.26	-58.50
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)(C)CF)N=C1C	REAL250004803357	0	36	-1.0	-53.87	315.90	1.95	-51.92
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC=CCO2)N=C1C	REAL250004803358	0	36	-1.0	-61.89	316.54	1.93	-59.96
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004803359	0	40	-1.0	-58.26	347.89	3.43	-54.83
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)N=C1C	REAL250004803360	0	32	-1.0	-54.27	302.16	1.86	-52.41
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)N=C1C	REAL250004803361	0	32	-1.0	-67.08	298.00	1.74	-65.34
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004803362	0	37	-1.0	-58.06	326.39	2.66	-55.40
CCN1C=C(S(=O)(=O)[N-]C(=O)C=C(C)C(C)C)N=C1C	REAL250004803363	0	40	-1.0	-60.65	338.46	3.23	-57.42
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)=C2CC2)N=C1C	REAL250004803364	0	35	-1.0	-62.34	315.37	2.99	-59.35
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC(F)C2)N=C1C	REAL250004803365	0	34	-1.0	-57.21	303.79	2.05	-55.16
CCC(F)C(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004803366	0	33	-1.0	-57.31	298.44	1.48	-55.83
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CC(C)C2)N=C1C	REAL250004803367	0	40	-1.0	-61.11	331.36	2.93	-58.18
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=C(C)OCC2)N=C1C	REAL250004803368	0	36	-1.0	-60.70	315.10	1.35	-59.35
CCN1C=C(S(=O)(=O)[N-]C(=O)CCC(N)=O)N=C1C	REAL250004803369	0	34	-1.0	-59.34	308.15	-2.50	-61.84
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC2F)N=C1C	REAL250004803370	0	31	-1.0	-64.43	287.17	1.52	-62.91
CCN1C=C(S(=O)(=O)[N-]C(=O)CN2N=CN=N2)N=C1C	REAL250004803371	0	32	-1.0	-58.99	300.77	-0.16	-59.15
CCN1C=C(S(=O)(=O)[N-]C(=O)CCC=C(C)C)N=C1C	REAL250004803372	0	40	-1.0	-58.50	344.18	3.44	-55.06
CCN1C=C(S(=O)(=O)[N-]C(=O)C=CC2CC2)N=C1C	REAL250004803373	0	35	-1.0	-61.17	316.01	2.87	-58.30
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)=CC2CC2)N=C1C	REAL250004803374	0	38	-1.0	-62.32	331.80	3.58	-58.74
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)N=C1C	REAL250004803375	0	34	-1.0	-60.66	302.34	2.12	-58.54
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C(C)C)N=C1C	REAL250004803376	0	40	-1.0	-60.79	343.01	3.43	-57.36
CCN1C=C(S(=O)(=O)[N-]C(=O)C23CC(C2)CO3)N=C1C	REAL250004803377	0	36	-1.0	-63.76	314.83	0.60	-63.16
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)N=C1C	REAL250004803378	0	38	-1.0	-59.43	324.51	3.10	-56.33
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2CC(=O)C2)N=C1C	REAL250004803379	0	36	-1.0	-58.96	321.09	1.82	-57.14
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)(C)CC#N)N=C1C	REAL250004803380	0	37	-1.0	-51.82	327.94	2.06	-49.76
CCSCC(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004803381	0	34	-1.0	-59.44	315.00	1.99	-57.45
CCN1C=C(S(=O)(=O)[N-]C(=O)CC23CC(C2)C3)N=C1C	REAL250004803382	0	38	-1.0	-60.16	324.24	3.37	-56.79
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004803383	0	38	-1.0	-61.03	340.33	3.48	-57.55
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2CC=CC2)N=C1C	REAL250004803384	0	38	-1.0	-59.37	326.49	3.20	-56.17
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CCCOC2)N=C1C	REAL250004803385	0	36	-1.0	-60.63	315.14	0.88	-59.75
C=CC1(C(=O)[N-]S(=O)(=O)C2=CN(CC)C(C)=N2)CCC1	REAL250004803386	0	38	-1.0	-62.12	325.63	3.24	-58.88
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H](C)C3)N=C1C	REAL250004803387	0	38	-1.0	-62.39	329.13	3.24	-59.15
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H](C)OC)N=C1C	REAL250004803388	0	34	-1.0	-60.89	303.38	0.78	-60.11
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)N=C1C	REAL250004803389	0	38	-1.0	-60.20	323.63	3.19	-57.01
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)N=C1C	REAL250004803390	0	31	-1.0	-57.92	292.46	1.65	-56.27
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)N=C1C	REAL250004803391	0	31	-1.0	-57.76	292.52	1.65	-56.11
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](C)C3)N=C1C	REAL250004803392	0	38	-1.0	-62.89	330.37	3.30	-59.59
CCN1C=C(S(=O)(=O)[N-]C(=O)C23CC(C2)OC3)N=C1C	REAL250004803393	0	36	-1.0	-58.00	315.04	0.45	-57.55
CCN1C=C(S(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)N=C1C	REAL250004803394	0	37	-1.0	-61.74	321.84	2.77	-58.97
CCN1C=C(S(=O)(=O)[N-]C(=O)CN2C=NC=N2)N=C1C	REAL250004803395	0	33	-1.0	-62.94	305.47	2.52	-60.42
C#CCOCC(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004803396	0	33	-1.0	-62.40	310.83	1.54	-60.86
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004803397	0	33	-1.0	-61.82	303.82	2.61	-59.21
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)N=C1C	REAL250004803398	0	32	-1.0	-56.89	294.88	-2.76	-59.65
CCN1C=C(S(=O)(=O)[N-]C(=O)C=CC2CCC2)N=C1C	REAL250004803399	0	38	-1.0	-61.05	332.44	3.37	-57.68
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CN=C(C)O2)N=C1C	REAL250004803400	0	33	-1.0	-60.34	307.23	-1.60	-61.94
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)O1	REAL250004803401	0	27	-1.0	-49.81	281.09	0.91	-48.90
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CCOCC1	REAL250004803402	0	34	-1.0	-52.63	297.21	0.13	-52.50
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1	REAL250004803403	0	31	-1.0	-55.13	302.46	2.79	-52.34
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC1CCCCC1	REAL250004803404	0	39	-1.0	-52.03	323.84	3.23	-48.80
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CC2CCC1C2	REAL250004803405	0	37	-1.0	-54.06	310.01	2.83	-51.23
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1	REAL250004803406	0	30	-1.0	-50.95	288.02	2.47	-48.48
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004803407	0	29	-1.0	-53.19	276.59	0.63	-52.56
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC1=CC=CS1	REAL250004803408	0	30	-1.0	-51.16	294.22	2.10	-49.06
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004803409	0	27	-1.0	-55.26	264.04	0.30	-54.96
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C)C=CS1	REAL250004803410	0	30	-1.0	-54.01	289.71	1.96	-52.05
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(C)S1	REAL250004803411	0	30	-1.0	-55.23	294.60	2.12	-53.11
CCOC(=O)CS(=O)(=O)[N-]C(=O)C=CC1=CC=CO1	REAL250004803412	0	31	-1.0	-54.96	296.57	1.68	-53.28
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1F	REAL250004803413	0	30	-1.0	-60.72	286.17	2.46	-58.26
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004803414	0	30	-1.0	-56.41	281.62	2.40	-54.01
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC(C)C	REAL250004803415	0	32	-1.0	-50.81	282.21	1.34	-49.47
CCOC(=O)CS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1	REAL250004803416	0	36	-1.0	-51.61	325.39	3.79	-47.82
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CCCCC1	REAL250004803417	0	36	-1.0	-52.72	306.16	2.55	-50.17
CCCCCC(=O)[N-]S(=O)(=O)CC(=O)OCC	REAL250004803418	0	35	-1.0	-51.11	308.48	2.34	-48.77
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CSC=C1	REAL250004803419	0	27	-1.0	-55.47	272.78	1.27	-54.20
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C)OC=C1	REAL250004803420	0	30	-1.0	-54.54	282.36	1.07	-53.47
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004803421	0	34	-1.0	-53.18	299.35	2.51	-50.67
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004803422	0	27	-1.0	-56.72	264.36	0.30	-56.42
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1	REAL250004803423	0	31	-1.0	-50.64	302.42	2.81	-47.83
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004803424	0	33	-1.0	-52.69	287.04	1.88	-50.81
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C	REAL250004803425	0	33	-1.0	-55.17	297.67	3.02	-52.15
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1C	REAL250004803426	0	36	-1.0	-55.52	319.05	3.68	-51.84
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C)=C1	REAL250004803427	0	36	-1.0	-57.40	324.43	3.72	-53.68
CCOC(=O)CS(=O)(=O)[N-]C(=O)CCC1CCCC1	REAL250004803428	0	39	-1.0	-51.26	330.60	3.41	-47.85
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1	REAL250004803429	0	30	-1.0	-54.94	288.03	2.48	-52.46
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CS1	REAL250004803430	0	27	-1.0	-54.56	272.80	1.33	-53.23
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC(C)(C)C	REAL250004803431	0	35	-1.0	-49.56	297.18	1.79	-47.77
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=C1	REAL250004803432	0	33	-1.0	-55.26	301.56	0.54	-54.72
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(CC)C=C1	REAL250004803433	0	36	-1.0	-56.01	324.50	3.84	-52.17
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1C	REAL250004803434	0	36	-1.0	-55.31	319.05	3.70	-51.61
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1	REAL250004803435	0	33	-1.0	-57.11	303.02	3.07	-54.04
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C)=C1	REAL250004803436	0	36	-1.0	-57.66	319.99	3.60	-54.06
CCOCC(=O)[N-]S(=O)(=O)CC(=O)OCC	REAL250004803437	0	30	-1.0	-54.07	278.56	0.22	-53.85
CCOC(=O)CS(=O)(=O)[N-]C(=O)CCC(C)C	REAL250004803438	0	35	-1.0	-51.30	304.55	2.07	-49.23
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1	REAL250004803439	0	30	-1.0	-54.82	286.03	0.09	-54.73
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004803440	0	34	-1.0	-52.04	298.00	2.43	-49.61
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=C1	REAL250004803441	0	33	-1.0	-54.88	304.26	1.90	-52.98
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1C	REAL250004803442	0	36	-1.0	-52.72	320.75	3.47	-49.25
CCOC(=O)CS(=O)(=O)[N-]C(=O)CSCC#N	REAL250004803443	0	28	-1.0	-55.04	287.86	1.06	-53.98
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CN1C	REAL250004803444	0	31	-1.0	-57.40	285.69	2.25	-55.15
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(C)SC	REAL250004803445	0	30	-1.0	-53.62	285.60	1.01	-52.61
CCOC(=O)CS(=O)(=O)[N-]C(=O)CCSCC	REAL250004803446	0	33	-1.0	-49.08	310.18	2.13	-46.95
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(CC)O1	REAL250004803447	0	33	-1.0	-55.44	307.44	1.91	-53.53
CCOC(=O)CS(=O)(=O)[N-]C(=O)CCC1CCCO1	REAL250004803448	0	37	-1.0	-53.02	321.90	1.09	-51.93
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1COCCO1	REAL250004803449	0	32	-1.0	-53.20	289.10	-0.72	-53.92
CCOC(=O)CS(=O)(=O)[N-]C(=O)CCC(C)(F)F	REAL250004803450	0	32	-1.0	-49.12	298.10	1.69	-47.43
CCOC(=O)CS(=O)(=O)[N-]C(=O)CCCOC	REAL250004803451	0	33	-1.0	-53.08	299.16	-0.16	-53.24
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(C)OCC	REAL250004803452	0	33	-1.0	-54.80	298.78	0.92	-53.88
CCOCCCC(=O)[N-]S(=O)(=O)CC(=O)OCC	REAL250004803453	0	36	-1.0	-53.06	321.01	0.80	-52.26
CCOC(=O)CS(=O)(=O)[N-]C(=O)CCOC(C)C	REAL250004803454	0	36	-1.0	-49.51	319.78	0.78	-48.73
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CNC=C1C	REAL250004803455	0	31	-1.0	-61.22	286.96	0.85	-60.37
CCOC(=O)CS(=O)(=O)[N-]C(=O)COCC1CC1	REAL250004803456	0	34	-1.0	-54.59	310.23	1.80	-52.79
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1	REAL250004803457	0	33	-1.0	-56.53	303.02	3.07	-53.46
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC1CCCC1	REAL250004803458	0	36	-1.0	-52.00	307.18	2.59	-49.41
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1C	REAL250004803459	0	36	-1.0	-55.85	314.50	3.56	-52.29
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC1=CSC=C1	REAL250004803460	0	30	-1.0	-50.79	293.98	1.93	-48.86
N#CC1(CS(=O)(=O)[N-]C(=O)CC2=CC=CC(F)=C2)CC1	REAL250004807052	0	32	-1.0	-57.90	303.33	3.81	-54.09
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CCCCC2)CC1	REAL250004807053	0	38	-1.0	-58.58	316.75	3.98	-54.60
CC1=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=C(C)S1	REAL250004807054	0	32	-1.0	-61.82	305.67	3.58	-58.24
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C=C1	REAL250004807055	0	35	-1.0	-59.15	318.29	4.42	-54.73
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C=C1F	REAL250004807056	0	32	-1.0	-59.44	301.23	3.86	-55.58
COC1=CC=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C=N1	REAL250004807057	0	32	-1.0	-57.50	301.63	-0.12	-57.62
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC3CCC2C3)CC1	REAL250004807058	0	36	-1.0	-60.78	302.74	3.59	-57.19
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=CC=C2Cl)CC1	REAL250004807059	0	29	-1.0	-63.08	287.06	3.63	-59.45
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=C(F)C=C2)CC1	REAL250004807060	0	29	-1.0	-57.61	280.94	3.22	-54.39
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=C(Cl)C=C2)CC1	REAL250004807061	0	29	-1.0	-57.67	291.26	3.67	-54.00
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=CN=C2)CC1	REAL250004807062	0	28	-1.0	-59.88	269.50	1.38	-58.50
N#CC1(CS(=O)(=O)[N-]C(=O)CC2=CC=CS2)CC1	REAL250004807063	0	29	-1.0	-57.45	287.14	2.85	-54.60
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=CO2)CC1	REAL250004807064	0	26	-1.0	-62.23	256.95	1.06	-61.17
CC1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)SC=C1	REAL250004807065	0	29	-1.0	-60.89	282.63	2.72	-58.17
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)S1	REAL250004807066	0	29	-1.0	-62.13	287.56	2.87	-59.26
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=CC(Cl)=C2)CC1	REAL250004807067	0	29	-1.0	-61.20	291.26	3.66	-57.54
N#CC1(CS(=O)(=O)[N-]C(=O)C=CC2=CC=CO2)CC1	REAL250004807068	0	30	-1.0	-61.75	289.48	2.43	-59.32
COC1=CC=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C=C1	REAL250004807069	0	33	-1.0	-62.19	303.91	2.47	-59.72
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=CC=C2F)CC1	REAL250004807070	0	29	-1.0	-68.20	279.09	3.21	-64.99
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=CC=C2)CC1	REAL250004807071	0	29	-1.0	-63.61	274.54	3.15	-60.46
N#CC1(CS(=O)(=O)[N-]C(=O)CCC2=CC=CC=C2)CC1	REAL250004807072	0	35	-1.0	-58.24	318.30	4.54	-53.70
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCCCC2)CC1	REAL250004807073	0	35	-1.0	-59.44	299.07	3.30	-56.14
CCCCCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807074	0	34	-1.0	-57.71	301.40	3.08	-54.63
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CSC=C2)CC1	REAL250004807075	0	26	-1.0	-62.40	265.70	2.03	-60.37
CC1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C=CO1	REAL250004807076	0	29	-1.0	-61.37	275.28	1.81	-59.56
N#CC1(CS(=O)(=O)[N-]C(=O)CC2C=CCC2)CC1	REAL250004807077	0	33	-1.0	-59.75	292.26	3.26	-56.49
N#CC1(CS(=O)(=O)[N-]C(=O)C2=COC=C2)CC1	REAL250004807078	0	26	-1.0	-63.70	257.27	1.06	-62.64
COC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=C1	REAL250004807079	0	33	-1.0	-66.27	304.02	2.45	-63.82
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C=C1	REAL250004807080	0	30	-1.0	-57.25	295.32	3.56	-53.69
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCCC2)CC1	REAL250004807081	0	32	-1.0	-59.23	281.26	2.64	-56.59
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807082	0	32	-1.0	-61.92	290.56	3.78	-58.14
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=C1	REAL250004807083	0	35	-1.0	-62.33	311.96	4.44	-57.89
CC1=CC(C)=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=C1	REAL250004807084	0	35	-1.0	-64.70	317.35	4.47	-60.23
N#CC1(CS(=O)(=O)[N-]C(=O)CCC2CCCC2)CC1	REAL250004807085	0	38	-1.0	-58.18	322.60	4.13	-54.05
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=CC(F)=C2)CC1	REAL250004807086	0	29	-1.0	-62.10	280.94	3.22	-58.88
N#CC1(CS(=O)(=O)[N-]C(=O)CC2=CC=C(F)C=C2)CC1	REAL250004807087	0	32	-1.0	-55.95	303.31	3.81	-52.14
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=CS2)CC1	REAL250004807088	0	26	-1.0	-61.50	265.72	2.08	-59.42
CC(C)(C)CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807089	0	34	-1.0	-55.78	290.09	2.55	-53.23
CC1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C=NN1C	REAL250004807090	0	32	-1.0	-61.59	294.46	1.30	-60.29
CCCC1=NNC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=C1	REAL250004807091	0	35	-1.0	-56.46	320.51	1.56	-54.90
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=N1	REAL250004807092	0	31	-1.0	-65.82	291.96	1.87	-63.95
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C=C1	REAL250004807093	0	35	-1.0	-63.14	317.43	4.60	-58.54
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C(C)=C1	REAL250004807094	0	35	-1.0	-62.12	311.96	4.45	-57.67
N#CC1(CS(=O)(=O)[N-]C(=O)CC2=CC=CC=C2F)CC1	REAL250004807095	0	32	-1.0	-62.26	302.33	3.77	-58.49
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=C1	REAL250004807096	0	32	-1.0	-64.31	295.92	3.82	-60.49
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C=C1C	REAL250004807097	0	35	-1.0	-64.96	312.90	4.36	-60.60
N#CC1(CS(=O)(=O)[N-]C(=O)CCC2CCCCC2)CC1	REAL250004807098	0	41	-1.0	-57.91	339.09	4.72	-53.19
CC(C)CCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807099	0	34	-1.0	-57.92	297.45	2.82	-55.10
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)S1	REAL250004807100	0	31	-1.0	-60.06	299.63	1.51	-58.55
CN1C=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C=N1	REAL250004807101	0	29	-1.0	-61.14	278.94	0.85	-60.29
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC=CCC2)CC1	REAL250004807102	0	33	-1.0	-58.73	290.91	3.19	-55.54
CC1=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=C(C)O1	REAL250004807103	0	32	-1.0	-61.67	297.20	2.64	-59.03
CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807104	0	35	-1.0	-59.19	313.67	4.23	-54.96
N#CC1(CS(=O)(=O)[N-]C(=O)CN2C=CC=CC2=O)CC1	REAL250004807105	0	32	-1.0	-69.04	301.08	2.36	-66.68
N#CCSCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807106	0	27	-1.0	-185.72	302.32	0.61	-185.11
CN1C=CC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807107	0	30	-1.0	-64.68	278.59	3.01	-61.67
COC(=O)NCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807108	0	30	-1.0	-53.91	286.39	-2.15	-56.06
CSC(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807109	0	29	-1.0	-60.41	278.40	1.76	-58.65
CCSCCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807110	0	32	-1.0	-55.46	303.09	2.88	-52.58
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)O1	REAL250004807111	0	32	-1.0	-62.49	300.33	2.67	-59.82
CN1CCC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CC1=O	REAL250004807112	0	36	-1.0	-57.71	315.32	1.31	-56.40
CN1C=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C=CC1=O	REAL250004807113	0	32	-1.0	-56.35	299.01	1.95	-54.40
CCC1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C=NN1C	REAL250004807114	0	35	-1.0	-62.19	316.79	2.03	-60.16
CCC1=NNC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=C1	REAL250004807115	0	32	-1.0	-56.97	299.06	0.78	-56.19
N#CC1(CS(=O)(=O)[N-]C(=O)CCC2CCCO2)CC1	REAL250004807116	0	36	-1.0	-59.53	314.81	1.85	-57.68
N#CC1(CS(=O)(=O)[N-]C(=O)C2COCCO2)CC1	REAL250004807117	0	31	-1.0	-60.09	282.03	0.04	-60.05
CC(F)(F)CCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807118	0	31	-1.0	-55.48	291.01	2.44	-53.04
COCCCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807119	0	32	-1.0	-59.65	292.06	0.59	-59.06
CCOC(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807120	0	32	-1.0	-61.72	291.69	1.68	-60.04
CCOCCCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807121	0	35	-1.0	-59.54	313.91	1.56	-57.98
CC(C)OCCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807122	0	35	-1.0	-56.06	312.68	1.54	-54.52
COC(=O)N(C)CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807123	0	33	-1.0	-64.00	307.42	0.75	-63.25
CC1=CNC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807124	0	30	-1.0	-68.23	279.89	1.60	-66.63
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=C([N+](=O)[O-])N2)CC1	REAL250004807125	0	29	-1.0	-51.64	291.47	2.38	-49.26
CN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807126	0	33	-1.0	-58.89	309.27	1.89	-57.00
N#CC1(CS(=O)(=O)[N-]C(=O)COCC2CC2)CC1	REAL250004807127	0	33	-1.0	-61.51	303.14	2.56	-58.95
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C=C1	REAL250004807128	0	32	-1.0	-63.68	295.91	3.83	-59.85
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CCCC2)CC1	REAL250004807129	0	35	-1.0	-58.53	300.10	3.35	-55.18
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=C1C	REAL250004807130	0	35	-1.0	-62.73	307.44	4.31	-58.42
N#CC1(CS(=O)(=O)[N-]C(=O)CC2=CSC=C2)CC1	REAL250004807131	0	29	-1.0	-57.03	286.89	2.68	-54.35
CCCCC(CC)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807132	0	40	-1.0	-58.11	334.71	4.84	-53.27
CCC(CC)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807133	0	34	-1.0	-57.99	291.70	3.29	-54.70
CCCCCCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807134	0	37	-1.0	-57.51	322.90	3.86	-53.65
CC(=O)NCCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807135	0	32	-1.0	-65.70	297.41	-0.92	-66.62
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CCCO2)CC1	REAL250004807136	0	33	-1.0	-64.13	293.00	1.77	-62.36
COCCSCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807137	0	33	-1.0	-57.53	315.08	1.15	-56.38
CCOC1CC1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807138	0	33	-1.0	-57.61	302.98	1.44	-56.17
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807139	0	30	-1.0	-54.04	280.91	1.75	-52.29
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807140	0	33	-1.0	-53.72	299.68	2.43	-51.29
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807141	0	32	-1.0	-55.67	296.11	-0.72	-56.39
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)O1	REAL250004807142	0	29	-1.0	-62.68	278.86	1.88	-60.80
C=CCSCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807143	0	30	-1.0	-59.25	294.23	2.64	-56.61
CC1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)OC=C1	REAL250004807144	0	29	-1.0	-62.31	274.83	1.70	-60.61
CC1=C(C)C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=C(C)O1	REAL250004807145	0	35	-1.0	-64.40	322.24	3.31	-61.09
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)N1C	REAL250004807146	0	33	-1.0	-65.21	297.91	3.48	-61.73
COCC1=CC=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)O1	REAL250004807147	0	33	-1.0	-62.84	312.50	0.95	-61.89
CC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807148	0	32	-1.0	-58.07	296.98	3.84	-54.23
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC(C3CC3)=NN2)CC1	REAL250004807149	0	33	-1.0	-57.32	307.52	1.55	-55.77
CC1=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=C(C)N1C	REAL250004807150	0	36	-1.0	-68.20	318.92	3.62	-64.58
N#CC1(CS(=O)(=O)[N-]C(=O)CCC2=CC=CO2)CC1	REAL250004807151	0	32	-1.0	-57.82	299.07	2.66	-55.16
N#CC1(CS(=O)(=O)[N-]C(=O)CCC2=CC=CS2)CC1	REAL250004807152	0	32	-1.0	-57.15	308.53	3.64	-53.51
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807153	0	31	-1.0	-56.89	295.63	1.92	-54.97
N#CC1(CS(=O)(=O)[N-]C(=O)COC2CCCC2)CC1	REAL250004807154	0	36	-1.0	-61.73	316.42	3.03	-58.70
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807155	0	35	-1.0	-55.78	316.45	0.09	-55.69
N#CC1(CS(=O)(=O)[N-]C(=O)CCN2C=CC=N2)CC1	REAL250004807156	0	32	-1.0	-57.09	299.31	1.72	-55.37
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807157	0	32	-1.0	-66.83	293.94	0.81	-66.02
CC(C)SCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807158	0	32	-1.0	-59.69	299.70	2.71	-56.98
CCCCSCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807159	0	35	-1.0	-58.76	324.41	3.66	-55.10
CC1=CC(OCC(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=NO1	REAL250004807160	0	32	-1.0	-62.78	305.65	0.48	-62.30
CSCCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807161	0	29	-1.0	-55.14	281.61	2.00	-53.14
CC(C)(C)SCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807162	0	35	-1.0	-60.12	316.30	3.19	-56.93
CC1=NOC(C)=C1CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807163	0	34	-1.0	-58.82	314.03	2.51	-56.31
CCC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807164	0	34	-1.0	-57.85	317.14	2.66	-55.19
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC2(Cl)Cl)CC1	REAL250004807165	0	26	-1.0	-54.51	280.43	2.56	-51.95
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)S1	REAL250004807166	0	32	-1.0	-62.02	309.03	3.66	-58.36
COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807167	0	33	-1.0	-68.85	301.83	3.56	-65.29
CCCCCCCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807168	0	40	-1.0	-57.45	344.39	4.64	-52.81
CC(C)C1=NNC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=C1	REAL250004807169	0	35	-1.0	-57.07	317.87	1.32	-55.75
CCCSCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807170	0	32	-1.0	-59.01	302.91	2.88	-56.13
CC(=CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1)C1CC1	REAL250004807171	0	33	-1.0	-59.65	294.49	3.45	-56.20
COC1=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=CC=N1	REAL250004807172	0	32	-1.0	-61.10	301.89	-0.13	-61.23
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=NC(Cl)=C2)CC1	REAL250004807173	0	28	-1.0	-57.09	286.56	1.81	-55.28
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CNC(C(N)=O)=C2)CC1	REAL250004807174	0	31	-1.0	-73.81	298.06	-2.34	-76.15
N#CC1(CS(=O)(=O)[N-]C(=O)C=C(C2CC2)C2CC2)CC1	REAL250004807175	0	37	-1.0	-59.98	317.89	4.62	-55.36
N#CC1(CS(=O)(=O)[N-]C(=O)C=C2CCCC2)CC1	REAL250004807176	0	33	-1.0	-61.55	292.34	3.34	-58.21
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=C1	REAL250004807177	0	32	-1.0	-59.31	295.37	1.90	-57.41
CN1C=C(CCC(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C=N1	REAL250004807178	0	35	-1.0	-59.82	321.11	2.33	-57.49
N#CC1(CS(=O)(=O)[N-]C(=O)CCC2=NC=CS2)CC1	REAL250004807179	0	31	-1.0	-58.06	303.10	1.66	-56.40
CCOC(CC)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807180	0	35	-1.0	-61.66	312.77	2.52	-59.14
CC(C)COC(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807181	0	38	-1.0	-62.01	333.30	3.16	-58.85
CCCC(C)=CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807182	0	35	-1.0	-59.33	309.44	3.56	-55.77
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CC2(C#N)CC2)S1	REAL250004807183	0	32	-1.0	-58.63	309.00	3.65	-54.98
CCC1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)SC=C1	REAL250004807184	0	32	-1.0	-61.03	303.10	3.43	-57.60
CS(=O)(=O)CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807185	0	28	-1.0	-74.25	278.43	-2.14	-76.39
CC(OCC1CC1)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807186	0	36	-1.0	-62.46	323.37	3.25	-59.21
CC(CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1)C1CC1	REAL250004807187	0	35	-1.0	-57.46	304.78	3.54	-53.92
CC1CCCCC1CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807188	0	41	-1.0	-58.80	333.74	4.45	-54.35
CC(C)OCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807189	0	32	-1.0	-61.27	291.73	1.71	-59.56
N#CC1(CS(=O)(=O)[N-]C(=O)CC(C2CC2)C2CC2)CC1	REAL250004807190	0	39	-1.0	-57.11	335.34	4.98	-52.13
CCC1=NC=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)S1	REAL250004807191	0	31	-1.0	-60.63	304.12	1.68	-58.95
C=CCCOCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807192	0	33	-1.0	-60.46	305.75	2.34	-58.12
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C(=O)N1	REAL250004807193	0	32	-1.0	-74.79	298.73	0.99	-73.80
COCCOCCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807194	0	36	-1.0	-57.65	326.05	0.06	-57.59
N#CC1(CS(=O)(=O)[N-]C(=O)C2CNC(=O)C2)CC1	REAL250004807195	0	30	-1.0	-56.35	277.44	-1.66	-58.01
CCCOCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807196	0	32	-1.0	-60.87	292.94	1.78	-59.09
CCCCOC(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807197	0	38	-1.0	-61.45	334.45	3.29	-58.16
CC(C)CCOCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807198	0	38	-1.0	-60.51	332.01	3.07	-57.44
COCCCCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807199	0	35	-1.0	-56.96	313.58	1.37	-55.59
C=CCCOC(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807200	0	36	-1.0	-61.16	326.01	3.03	-58.13
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)S1	REAL250004807201	0	28	-1.0	-60.71	282.61	0.93	-59.78
N#CC1(CS(=O)(=O)[N-]C(=O)C=CC2=CSC=N2)CC1	REAL250004807202	0	29	-1.0	-63.40	293.27	1.44	-61.96
CCC(OC)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807203	0	32	-1.0	-61.56	286.51	1.40	-60.16
CN1N=CC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807204	0	29	-1.0	-58.52	273.46	1.32	-57.20
N#CC1(CS(=O)(=O)[N-]C(=O)C2(C(F)(F)F)CC2)CC1	REAL250004807205	0	29	-1.0	-55.34	282.52	2.84	-52.50
CN1C=C(CC(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C=N1	REAL250004807206	0	32	-1.0	-61.17	299.72	1.53	-59.64
CCN1N=C(C)C=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807207	0	35	-1.0	-60.10	317.22	2.74	-57.36
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=C1	REAL250004807208	0	35	-1.0	-59.46	318.32	4.40	-55.06
CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807209	0	34	-1.0	-59.69	291.55	2.45	-57.24
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCCCCC2)CC1	REAL250004807210	0	38	-1.0	-59.40	310.19	3.79	-55.61
COC(C)CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807211	0	32	-1.0	-59.60	289.70	1.31	-58.29
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CCOCC1	REAL250004807212	0	36	-1.0	-58.05	303.92	1.26	-56.79
CC1CCCC(CC(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250004807213	0	41	-1.0	-58.40	337.60	4.59	-53.81
CCCC(C)CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807214	0	37	-1.0	-57.26	314.86	3.51	-53.75
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807215	0	40	-1.0	-57.31	332.00	4.01	-53.30
CC1=CC=C(F)C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=C1	REAL250004807216	0	32	-1.0	-68.07	300.50	3.87	-64.20
N#CC1(CS(=O)(=O)[N-]C(=O)CCN2CCCC2=O)CC1	REAL250004807217	0	36	-1.0	-65.41	322.96	1.81	-63.60
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCCOC2)CC1	REAL250004807218	0	33	-1.0	-56.90	290.09	0.91	-55.99
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CSC=N2)CC1	REAL250004807219	0	25	-1.0	-64.20	260.25	-0.03	-64.23
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CC3CCC2C3)CC1	REAL250004807220	0	39	-1.0	-59.95	321.72	4.30	-55.65
CCC=C(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807221	0	32	-1.0	-61.49	287.29	2.87	-58.62
N#CC1(CS(=O)(=O)[N-]C(=O)CCCN2C=CC=N2)CC1	REAL250004807222	0	35	-1.0	-65.39	320.80	2.51	-62.88
CC1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)N=CO1	REAL250004807223	0	28	-1.0	-62.22	271.35	-1.61	-63.83
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CCCC1	REAL250004807224	0	35	-1.0	-60.46	299.28	3.15	-57.31
CN1C=CC=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1=O	REAL250004807225	0	32	-1.0	-77.74	297.90	2.27	-75.47
N#CC1(CS(=O)(=O)[N-]C(=O)C2=COC=N2)CC1	REAL250004807226	0	25	-1.0	-62.44	251.78	-2.43	-64.87
COC(=O)NCCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807227	0	33	-1.0	-61.03	308.52	-1.52	-62.55
N#CC1(CS(=O)(=O)[N-]C(=O)CC2=CCCCC2)CC1	REAL250004807228	0	36	-1.0	-58.82	312.79	3.96	-54.86
CC(C)(C)CCCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807229	0	40	-1.0	-58.05	335.13	3.99	-54.06
CCC(CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1)C(C)C	REAL250004807230	0	40	-1.0	-56.50	323.24	3.77	-52.73
COCC(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807231	0	32	-1.0	-55.92	290.27	0.52	-55.40
C=CCOCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807232	0	30	-1.0	-61.29	284.36	1.55	-59.74
CC1=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=CC=C1F	REAL250004807233	0	32	-1.0	-58.26	301.21	3.85	-54.41
N#CC1(CS(=O)(=O)[N-]C(=O)C=CC2CCOCC2)CC1	REAL250004807234	0	37	-1.0	-60.67	324.95	2.26	-58.41
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807235	0	32	-1.0	-63.43	297.09	1.42	-62.01
CCN1C=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C=N1	REAL250004807236	0	32	-1.0	-61.34	300.46	1.72	-59.62
COC1=NC=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C=N1	REAL250004807237	0	31	-1.0	-55.37	296.51	-2.15	-57.52
CCCCOCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807238	0	35	-1.0	-60.61	314.44	2.56	-58.05
CNC(=O)C1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CCC1	REAL250004807239	0	36	-1.0	-59.03	317.42	0.75	-58.28
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CCOCC2)CC1	REAL250004807240	0	36	-1.0	-57.09	307.81	1.59	-55.50
N#CC1(CS(=O)(=O)[N-]C(=O)CCC2=CSC=N2)CC1	REAL250004807241	0	31	-1.0	-59.74	302.61	1.57	-58.17
CSCC(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807242	0	32	-1.0	-55.92	300.03	2.55	-53.37
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC3=CC=CC=C32)CC1	REAL250004807243	0	33	-1.0	-60.59	301.96	4.29	-56.30
CC1CCCC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250004807244	0	38	-1.0	-59.75	319.90	3.91	-55.84
N#CC1(CS(=O)(=O)[N-]C(=O)CCC2CC2)CC1	REAL250004807245	0	32	-1.0	-57.89	290.02	3.09	-54.80
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)N=CO1	REAL250004807246	0	34	-1.0	-63.41	311.26	-0.24	-63.65
CC(C)C(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807247	0	34	-1.0	-57.60	291.47	2.58	-55.02
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCSCC2)CC1	REAL250004807248	0	33	-1.0	-56.54	298.46	3.03	-53.51
CC(C)N1C=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=N1	REAL250004807249	0	35	-1.0	-68.40	318.40	2.18	-66.22
CC1CCC(CC(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CC1	REAL250004807250	0	41	-1.0	-58.59	330.54	4.38	-54.21
CC(C(=O)[N-]S(=O)(=O)CC1(C#N)CC1)C(C)(C)C	REAL250004807251	0	37	-1.0	-56.55	303.36	2.90	-53.65
CC(CC1CCCC1)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807252	0	41	-1.0	-59.35	339.43	4.63	-54.72
COC(C)(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807253	0	32	-1.0	-62.85	283.34	1.17	-61.68
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC3CCC2O3)CC1	REAL250004807254	0	34	-1.0	-63.93	295.06	1.21	-62.72
CCCC(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807255	0	34	-1.0	-58.76	297.07	2.81	-55.95
CC1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)N=NN1C	REAL250004807256	0	31	-1.0	-62.52	290.44	-0.16	-62.68
CC(C(=O)[N-]S(=O)(=O)CC1(C#N)CC1)C1=CC=CS1	REAL250004807257	0	32	-1.0	-58.24	305.79	3.47	-54.77
CC(C)(C)CCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807258	0	37	-1.0	-58.18	313.62	3.21	-54.97
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC=CC2)CC1	REAL250004807259	0	30	-1.0	-58.13	272.39	2.54	-55.59
CC(C(=O)[N-]S(=O)(=O)CC1(C#N)CC1)C1=CSC=C1	REAL250004807260	0	32	-1.0	-58.07	304.91	3.29	-54.78
CCC1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)N=CO1	REAL250004807261	0	31	-1.0	-62.73	291.26	-0.85	-63.58
N#CC1(CS(=O)(=O)[N-]C(=O)C=CC2CCCCC2)CC1	REAL250004807262	0	39	-1.0	-59.97	334.01	4.66	-55.31
CSCCCCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807263	0	35	-1.0	-56.62	324.64	3.54	-53.08
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CCOC2)CC1	REAL250004807264	0	33	-1.0	-58.02	291.26	0.78	-57.24
CC1CCC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CC1	REAL250004807265	0	38	-1.0	-59.66	313.41	3.71	-55.95
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCCCCCC2)CC1	REAL250004807266	0	41	-1.0	-60.03	320.44	4.17	-55.86
CC(C(=O)[N-]S(=O)(=O)CC1(C#N)CC1)C1=CC=CO1	REAL250004807267	0	32	-1.0	-61.55	297.75	2.95	-58.60
CC1=CC(F)=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=C1	REAL250004807268	0	32	-1.0	-59.36	302.36	3.88	-55.48
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CCC2)CC1	REAL250004807269	0	32	-1.0	-58.53	284.81	2.82	-55.71
CCC(C)(C)CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807270	0	37	-1.0	-55.92	304.32	3.03	-52.89
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)O1	REAL250004807271	0	35	-1.0	-62.99	319.71	3.75	-59.24
N#CC1(CS(=O)(=O)[N-]C(=O)CCCC2CCCC2)CC1	REAL250004807272	0	41	-1.0	-57.87	344.10	4.91	-52.96
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807273	0	31	-1.0	-58.74	285.72	2.01	-56.73
CC(C(=O)[N-]S(=O)(=O)CC1(C#N)CC1)C1CCCC1	REAL250004807274	0	38	-1.0	-59.40	318.87	3.90	-55.50
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C(F)=C1	REAL250004807275	0	32	-1.0	-67.94	300.48	3.89	-64.05
CCC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CC1	REAL250004807276	0	32	-1.0	-61.19	289.76	2.73	-58.46
CC1=CSC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807277	0	29	-1.0	-61.13	282.58	2.66	-58.47
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)O1	REAL250004807279	0	32	-1.0	-62.92	296.72	2.53	-60.39
N#CC1(CS(=O)(=O)[N-]C(=O)CCC2CCC2)CC1	REAL250004807280	0	35	-1.0	-58.12	306.63	3.60	-54.52
C=CCOCCCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807281	0	36	-1.0	-59.75	326.81	2.13	-57.62
N#CC1(CS(=O)(=O)[N-]C(=O)C2=COCC2)CC1	REAL250004807282	0	28	-1.0	-60.38	264.65	0.63	-59.75
N#CC1(CS(=O)(=O)[N-]C(=O)CCC(F)(F)F)CC1	REAL250004807283	0	28	-1.0	-52.34	276.53	1.91	-50.43
CC(C(=O)[N-]S(=O)(=O)CC1(C#N)CC1)C1CC1	REAL250004807284	0	32	-1.0	-57.95	287.39	2.88	-55.07
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CCCCCC2)CC1	REAL250004807285	0	41	-1.0	-58.85	328.02	4.38	-54.47
CC(C(=O)[N-]S(=O)(=O)CC1(C#N)CC1)C1=CN(C)N=C1	REAL250004807286	0	35	-1.0	-63.13	318.65	2.08	-61.05
N#CC1(CS(=O)(=O)[N-]C(=O)CCC2=COC=C2)CC1	REAL250004807287	0	32	-1.0	-58.81	299.04	2.50	-56.31
CC(C)CC(C)(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807288	0	40	-1.0	-60.12	325.99	3.71	-56.41
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807289	0	31	-1.0	-64.16	286.41	1.88	-62.28
CCC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CCC1	REAL250004807290	0	35	-1.0	-61.31	300.65	3.05	-58.26
CC1(C)C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1(C)C	REAL250004807291	0	38	-1.0	-60.15	319.43	3.88	-56.27
CCOCCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807292	0	32	-1.0	-55.69	292.40	0.80	-54.89
N#CC1(CS(=O)(=O)[N-]C(=O)CCC2CCOC2)CC1	REAL250004807293	0	36	-1.0	-59.33	312.35	1.54	-57.79
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CCC1	REAL250004807295	0	32	-1.0	-60.40	282.27	2.56	-57.84
C=CCCCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807296	0	32	-1.0	-57.71	292.69	2.87	-54.84
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)CC2(C#N)CC2)O1	REAL250004807297	0	35	-1.0	-57.95	320.96	3.48	-54.47
COC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=N1	REAL250004807298	0	32	-1.0	-62.44	302.57	-0.23	-62.67
N#CC1(CS(=O)(=O)[N-]C(=O)COC2CCOC2)CC1	REAL250004807299	0	34	-1.0	-60.47	306.90	0.42	-60.05
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC23CCCC3)CC1	REAL250004807300	0	36	-1.0	-60.62	309.90	4.01	-56.61
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC(F)(F)C2)CC1	REAL250004807301	0	29	-1.0	-53.76	276.86	2.21	-51.55
CCCC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CC1	REAL250004807302	0	35	-1.0	-61.60	311.31	3.49	-58.11
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807303	0	40	-1.0	-61.13	323.42	3.40	-57.73
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CCCC2)CC1	REAL250004807304	0	30	-1.0	-61.98	274.94	2.66	-59.32
CN1C=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=C1	REAL250004807305	0	30	-1.0	-67.57	283.71	2.68	-64.89
N#CC1(CS(=O)(=O)[N-]C(=O)C=C2CCC2)CC1	REAL250004807306	0	30	-1.0	-61.61	276.07	2.74	-58.87
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CCCCO2)CC1	REAL250004807307	0	36	-1.0	-62.17	311.01	2.61	-59.56
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CCCO1	REAL250004807308	0	33	-1.0	-60.96	291.61	0.91	-60.05
CCC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)COC1	REAL250004807309	0	33	-1.0	-59.34	292.12	0.66	-58.68
COCC(C)CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807310	0	35	-1.0	-58.70	308.07	1.20	-57.50
CC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807311	0	35	-1.0	-59.73	315.17	2.94	-56.79
N#CC1(CS(=O)(=O)[N-]C(=O)CC2=CC=CN=C2)CC1	REAL250004807312	0	31	-1.0	-58.66	291.74	1.95	-56.71
CC1(C)CCC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CC1	REAL250004807313	0	41	-1.0	-59.54	333.02	4.20	-55.34
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807314	0	35	-1.0	-61.24	308.78	4.47	-56.77
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCNC(=O)C2)CC1	REAL250004807315	0	33	-1.0	-57.52	295.92	-0.69	-58.21
CC1=NOC(CCC(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=N1	REAL250004807316	0	33	-1.0	-54.42	309.86	0.14	-54.28
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807317	0	31	-1.0	-59.64	285.80	1.97	-57.67
CCC1(C)CC1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807318	0	35	-1.0	-59.36	301.10	3.34	-56.02
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC23CCC3)CC1	REAL250004807319	0	33	-1.0	-60.52	294.73	3.47	-57.05
CCC(CC)CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807320	0	37	-1.0	-58.12	307.48	3.26	-54.86
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CN=CC(F)=C2)CC1	REAL250004807321	0	28	-1.0	-55.88	275.92	1.44	-54.44
CCCC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CCC1	REAL250004807322	0	38	-1.0	-61.84	322.35	3.80	-58.04
CCC(=CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1)CC	REAL250004807323	0	35	-1.0	-58.75	306.67	3.48	-55.27
CC1=CN=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=C1	REAL250004807324	0	31	-1.0	-60.31	290.95	2.02	-58.29
CC1CCC(CC(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250004807325	0	38	-1.0	-58.40	320.64	3.98	-54.42
CC1CCC(=CC(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250004807326	0	36	-1.0	-60.81	312.21	3.96	-56.85
CC(C)C1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CC1	REAL250004807327	0	35	-1.0	-61.01	301.15	3.22	-57.79
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCSC2)CC1	REAL250004807328	0	30	-1.0	-54.16	279.75	2.34	-51.82
N#CC1(CS(=O)(=O)[N-]C(=O)CCC2=NN=CN2)CC1	REAL250004807329	0	31	-1.0	-60.59	292.30	1.95	-58.64
N#CC1(CS(=O)(=O)[N-]C(=O)CCC2=NNC=N2)CC1	REAL250004807329	1	31	-1.0	-63.37	292.92	1.56	-61.81
CC1CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250004807330	0	32	-1.0	-59.14	283.36	2.64	-56.50
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=C1	REAL250004807331	0	32	-1.0	-63.71	298.47	2.49	-61.22
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807332	0	34	-1.0	-55.10	308.69	2.07	-53.03
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807333	0	36	-1.0	-58.04	321.09	4.27	-53.77
CSC=CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807334	0	27	-1.0	-58.63	272.53	1.67	-56.96
CCC1CCC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)O1	REAL250004807335	0	36	-1.0	-64.05	315.20	2.81	-61.24
CCC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CCCC1	REAL250004807336	0	38	-1.0	-59.52	313.64	4.42	-55.10
CC(C)CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CCC1	REAL250004807337	0	41	-1.0	-60.86	333.24	4.48	-56.38
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=C1F	REAL250004807338	0	32	-1.0	-69.03	299.39	3.84	-65.19
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807339	0	34	-1.0	-63.92	304.43	2.56	-61.36
N#CC1(CS(=O)(=O)[N-]C(=O)C(C2CC2)C2CC2)CC1	REAL250004807340	0	36	-1.0	-59.00	318.73	4.34	-54.66
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807341	0	32	-1.0	-59.03	284.03	2.69	-56.34
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)N=C1	REAL250004807342	0	31	-1.0	-65.17	291.81	1.90	-63.27
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CC2(C#N)CC2)O1	REAL250004807343	0	32	-1.0	-61.44	299.58	2.70	-58.74
CCCC(C(=O)[N-]S(=O)(=O)CC1(C#N)CC1)C(C)C	REAL250004807344	0	40	-1.0	-57.79	329.47	4.65	-53.14
CC(C)N1C=CC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807345	0	36	-1.0	-65.10	319.14	4.49	-60.61
COC1=NC=CC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807346	0	32	-1.0	-67.11	299.53	0.96	-66.15
CN(CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1)C(=O)C1CC1	REAL250004807347	0	36	-1.0	-66.33	325.51	2.35	-63.98
CCCC(CCC)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807348	0	40	-1.0	-58.39	334.65	4.84	-53.55
CC1(CC(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CCCCC1	REAL250004807349	0	41	-1.0	-56.92	324.68	4.17	-52.75
N#CC1(CS(=O)(=O)[N-]C(=O)C2SCCS2)CC1	REAL250004807350	0	28	-1.0	-60.48	281.76	2.50	-57.98
COCC(C)(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807351	0	35	-1.0	-56.75	308.91	1.16	-55.59
N#CC1(CS(=O)(=O)[N-]C(=O)CC2=CC=CO2)CC1	REAL250004807352	0	29	-1.0	-60.09	277.67	1.87	-58.22
CSC(C)CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807353	0	32	-1.0	-59.76	297.45	2.53	-57.23
COCCC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CC1	REAL250004807354	0	36	-1.0	-60.18	323.50	1.79	-58.39
CCCN1C=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)N=N1	REAL250004807355	0	34	-1.0	-60.95	316.94	0.98	-59.97
CC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807356	0	32	-1.0	-56.38	296.96	3.84	-52.54
CCC(SC)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807357	0	32	-1.0	-60.55	296.77	2.69	-57.86
CC1(OCC(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CCC1	REAL250004807358	0	36	-1.0	-62.58	314.09	2.78	-59.80
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCCCO2)CC1	REAL250004807359	0	33	-1.0	-62.92	291.14	2.02	-60.90
CC1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CCC1	REAL250004807360	0	33	-1.0	-61.90	293.18	3.34	-58.56
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=C(C(N)=O)O2)CC1	REAL250004807361	0	30	-1.0	-57.57	295.58	-2.09	-59.66
CCC(C)OCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807362	0	35	-1.0	-61.59	312.50	2.52	-59.07
CC1=NC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=C(C)S1	REAL250004807363	0	31	-1.0	-64.04	299.23	1.44	-62.60
CC1(C)CC1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807364	0	32	-1.0	-59.04	284.04	2.69	-56.35
CCC1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)SC=N1	REAL250004807365	0	31	-1.0	-59.13	299.18	1.50	-57.63
N#CC1(CS(=O)(=O)[N-]C(=O)C23CCC(CC2)C3)CC1	REAL250004807366	0	36	-1.0	-61.91	305.43	3.56	-58.35
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCCCS2)CC1	REAL250004807367	0	33	-1.0	-61.69	299.92	3.05	-58.64
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)COC1	REAL250004807368	0	30	-1.0	-55.76	274.07	-0.12	-55.88
CC1CCCC1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807369	0	35	-1.0	-59.56	295.98	3.11	-56.45
COCCCOCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807370	0	36	-1.0	-62.47	326.60	0.85	-61.62
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=CC(Cl)=N2)CC1	REAL250004807371	0	28	-1.0	-61.42	287.24	1.68	-59.74
CC1CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CCC1=O	REAL250004807372	0	37	-1.0	-58.24	321.45	3.06	-55.18
CC(C)(C)OCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807373	0	35	-1.0	-61.83	305.77	2.11	-59.72
COCCCC(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807374	0	38	-1.0	-57.61	330.76	1.88	-55.73
CC1=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=CC(=O)N1	REAL250004807375	0	32	-1.0	-68.14	300.96	0.63	-67.51
N#CC1(CS(=O)(=O)[N-]C(=O)CCCC(F)(F)F)CC1	REAL250004807376	0	31	-1.0	-58.21	298.03	2.69	-55.52
CCCC(=CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1)CCC	REAL250004807377	0	41	-1.0	-58.92	349.63	5.04	-53.88
CC1CC(=O)CCC1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807378	0	37	-1.0	-57.37	312.92	2.77	-54.60
CSC(C)CCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807379	0	35	-1.0	-58.78	319.36	3.29	-55.49
C#CCCCCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807380	0	33	-1.0	-57.48	307.18	3.60	-53.88
COCC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CC1	REAL250004807381	0	33	-1.0	-62.83	297.96	1.98	-60.85
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C(C)=N1	REAL250004807382	0	33	-1.0	-55.06	302.73	1.71	-53.35
CC1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)OC=N1	REAL250004807383	0	28	-1.0	-59.11	269.61	-1.66	-60.77
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)O1	REAL250004807384	0	31	-1.0	-59.86	291.61	-0.92	-60.78
CN1C=NN(CC(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1=O	REAL250004807385	0	32	-1.0	-71.62	305.52	2.21	-69.41
CCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807386	0	35	-1.0	-63.64	318.56	2.14	-61.50
CC(Cl)(Cl)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807387	0	25	-1.0	-51.06	268.72	1.92	-49.14
N#CC1(CS(=O)(=O)[N-]C(=O)CCC2=CC=CN=C2)CC1	REAL250004807388	0	34	-1.0	-57.87	313.14	2.76	-55.11
CC1(C)CCCC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250004807389	0	41	-1.0	-60.37	333.07	4.18	-56.19
COC(=O)N[C@@H](C)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807390	0	33	-1.0	-55.03	306.98	-1.25	-56.28
CC(C(=O)[N-]S(=O)(=O)CC1(C#N)CC1)=C1CCCC1	REAL250004807391	0	36	-1.0	-62.78	309.36	4.08	-58.70
N#CC1(CS(=O)(=O)[N-]C(=O)CCC2=CC=NC=C2)CC1	REAL250004807392	0	34	-1.0	-56.79	313.18	2.78	-54.01
N#CC1(CS(=O)(=O)[N-]C(=O)CCC2=CC=CC=N2)CC1	REAL250004807393	0	34	-1.0	-60.58	312.49	2.77	-57.81
C#CCOCCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807394	0	31	-1.0	-56.24	298.19	1.34	-54.90
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807395	0	40	-1.0	-58.59	323.72	3.71	-54.88
CC1CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CCO1	REAL250004807396	0	36	-1.0	-58.20	305.21	1.51	-56.69
CC1CCC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250004807397	0	35	-1.0	-59.57	301.68	3.27	-56.30
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=[N+]([O-])C=C2)CC1	REAL250004807398	0	29	-1.0	-58.42	281.95	1.76	-56.66
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CN=CN=C2)CC1	REAL250004807399	0	27	-1.0	-55.29	264.44	1.18	-54.11
CCC(C)(CC)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807400	0	37	-1.0	-60.40	307.48	2.93	-57.47
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC23CCOC3)CC1	REAL250004807401	0	34	-1.0	-57.23	299.67	1.42	-55.81
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CCOCC2)CC1	REAL250004807402	0	31	-1.0	-60.80	281.59	0.94	-59.86
COC(=O)C1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CC1	REAL250004807403	0	32	-1.0	-58.15	299.95	2.48	-55.67
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CCOC1	REAL250004807405	0	33	-1.0	-61.41	290.03	0.61	-60.80
N#CC1(CS(=O)(=O)[N-]C(=O)C2C=CCCC2)CC1	REAL250004807406	0	33	-1.0	-59.10	290.53	3.20	-55.90
N#CC1(CS(=O)(=O)[N-]C(=O)CN2CCOCC2)CC1	REAL250004807407	0	35	-1.0	-57.68	303.38	-1.29	-58.97
COC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CCC1	REAL250004807408	0	33	-1.0	-58.42	292.29	0.84	-57.58
N#CC1(CS(=O)(=O)[N-]C(=O)C2=COC(C(N)=O)=C2)CC1	REAL250004807409	0	30	-1.0	-66.21	295.42	-2.10	-68.31
CC(=O)NCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807410	0	29	-1.0	-54.92	275.57	-1.56	-56.48
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CCCCCC1	REAL250004807411	0	41	-1.0	-59.66	323.10	4.09	-55.57
CC1=NSC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807412	0	28	-1.0	-55.32	276.64	1.28	-54.04
CCC1=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=NN1C	REAL250004807413	0	35	-1.0	-69.15	319.75	2.04	-67.11
CN1CCOCC1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807414	0	35	-1.0	-57.99	303.56	-1.56	-59.55
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CCCOC1	REAL250004807415	0	36	-1.0	-61.79	305.12	1.39	-60.40
C#CCCCCCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807416	0	36	-1.0	-59.33	328.67	4.38	-54.95
CC1CC(C)CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250004807417	0	41	-1.0	-60.10	334.19	4.31	-55.79
CC1(C)CCC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250004807418	0	38	-1.0	-59.60	321.12	3.78	-55.82
CCCN1C=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C=N1	REAL250004807419	0	35	-1.0	-60.64	321.97	2.48	-58.16
COC(C)CCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807420	0	35	-1.0	-58.83	311.60	1.37	-57.46
C[C@H](C(=O)[N-]S(=O)(=O)CC1(C#N)CC1)C1=CC=CC=C1	REAL250004807421	0	35	-1.0	-59.84	313.84	4.26	-55.58
C[C@@H](C(=O)[N-]S(=O)(=O)CC1(C#N)CC1)C1=CC=CC=C1	REAL250004807422	0	35	-1.0	-59.58	313.83	4.26	-55.32
CCC(C)C(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807423	0	37	-1.0	-57.87	309.47	3.21	-54.66
CC(C)OCCCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807424	0	38	-1.0	-59.65	334.19	2.30	-57.35
CN1C(=O)CC[C@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807425	0	33	-1.0	-61.03	301.23	1.13	-59.90
C=CCC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CCC1	REAL250004807426	0	36	-1.0	-59.71	312.39	4.30	-55.41
COC1(CC(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CCC1	REAL250004807427	0	36	-1.0	-61.47	310.11	1.73	-59.74
CC1OCCCC1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807428	0	36	-1.0	-61.05	303.26	2.29	-58.76
C#CCCCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807429	0	30	-1.0	-187.00	307.22	1.61	-185.39
N#CC1(CS(=O)(=O)[N-]C(=O)CCC2=CC=CC=N2)CC1	REAL250004807430	0	34	-1.0	-60.58	312.49	2.77	-57.81
CC1(CC(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CC1	REAL250004807431	0	32	-1.0	-57.55	287.90	2.77	-54.78
N#CC1(CS(=O)(=O)[N-]C(=O)CCC2=CC=NC=N2)CC1	REAL250004807432	0	33	-1.0	-58.04	307.47	2.56	-55.48
CCC(C)CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807433	0	34	-1.0	-57.39	293.35	2.75	-54.64
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CCCCC1	REAL250004807434	0	38	-1.0	-59.89	312.43	3.60	-56.29
CCN1C=C(CC(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C=N1	REAL250004807435	0	35	-1.0	-61.28	321.28	2.39	-58.89
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C=N1	REAL250004807436	0	35	-1.0	-61.42	319.10	2.23	-59.19
N#CC1(CS(=O)(=O)[N-]C(=O)C=CC2=CC=CN2)CC1	REAL250004807437	0	31	-1.0	-62.79	291.96	2.14	-60.65
CC(=O)N1CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250004807438	0	33	-1.0	-59.61	303.58	0.56	-59.05
CC1=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=CO1	REAL250004807439	0	29	-1.0	-63.58	279.17	1.89	-61.69
N#CC1(CS(=O)(=O)[N-]C(=O)CC2=NNC=C2)CC1	REAL250004807440	0	29	-1.0	-65.92	275.97	0.19	-65.73
CC[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CC1	REAL250004807441	0	41	-1.0	-59.20	338.16	4.55	-54.65
CC(C)C1(C)CC1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807442	0	38	-1.0	-59.51	320.06	3.87	-55.64
COC1=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=NN1C	REAL250004807443	0	33	-1.0	-66.45	302.12	-0.84	-67.29
CC1CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CO1	REAL250004807444	0	33	-1.0	-56.13	291.81	0.83	-55.30
CC(C)C(F)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807445	0	31	-1.0	-58.99	284.14	2.09	-56.90
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807446	0	32	-1.0	-59.11	295.31	2.17	-56.94
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CCCCCC2)CC1	REAL250004807447	0	36	-1.0	-62.52	305.52	3.95	-58.57
N#CC1(CS(=O)(=O)[N-]C(=O)CC2=COC=C2)CC1	REAL250004807448	0	29	-1.0	-59.14	277.64	1.70	-57.44
N#CC1(CS(=O)(=O)[N-]C(=O)CCN2C=CN=N2)CC1	REAL250004807449	0	31	-1.0	-55.98	293.10	0.49	-55.49
COC(C(=O)[N-]S(=O)(=O)CC1(C#N)CC1)C(C)C	REAL250004807450	0	35	-1.0	-61.31	303.31	2.45	-58.86
CN1CCC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1=O	REAL250004807451	0	33	-1.0	-60.24	299.56	0.63	-59.61
CC1(C)CCCC1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807452	0	38	-1.0	-60.25	315.64	3.60	-56.65
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CNC(=O)C1	REAL250004807453	0	33	-1.0	-63.38	296.88	-1.14	-64.52
CN1N=CC=C1CCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807454	0	35	-1.0	-56.36	318.60	2.08	-54.28
N#CC1(CS(=O)(=O)[N-]C(=O)C2(F)CCCC2)CC1	REAL250004807455	0	32	-1.0	-58.30	286.01	2.65	-55.65
CCC1=NC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=CO1	REAL250004807456	0	31	-1.0	-62.25	295.25	-0.92	-63.17
CCOC1=NC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=CO1	REAL250004807457	0	32	-1.0	-60.01	306.57	-2.51	-62.52
N#CC1(CS(=O)(=O)[N-]C(=O)CC2C=CCCC2)CC1	REAL250004807458	0	36	-1.0	-60.14	309.03	3.89	-56.25
CC(=O)CCCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807459	0	33	-1.0	-67.55	303.09	2.22	-65.33
CC1CCCC1CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807460	0	38	-1.0	-58.97	320.98	3.95	-55.02
N#CC1(CS(=O)(=O)[N-]C(=O)C2=NSC=C2)CC1	REAL250004807542	0	25	-1.0	-62.41	259.52	0.51	-61.90
CCC1CCCC1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807543	0	38	-1.0	-60.44	316.17	3.79	-56.65
CCC(C)=CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807545	0	32	-1.0	-59.33	287.92	2.78	-56.55
N#CC1(CS(=O)(=O)[N-]C(=O)C=CC2CCOC2)CC1	REAL250004807546	0	34	-1.0	-61.36	306.58	1.45	-59.91
N#CC1(CS(=O)(=O)[N-]C(=O)C2=NN3CCCC3=C2)CC1	REAL250004807547	0	33	-1.0	-71.28	302.22	1.66	-69.62
CC1CCCC1(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807548	0	38	-1.0	-60.65	313.75	3.99	-56.66
CC1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C=C(C#N)N1	REAL250004807549	0	31	-1.0	-57.64	300.02	1.76	-55.88
N#CC1(CS(=O)(=O)[N-]C(=O)C2=C3CCCN3N=C2)CC1	REAL250004807550	0	33	-1.0	-64.77	302.72	1.66	-63.11
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807551	0	32	-1.0	-58.61	286.09	2.36	-56.25
CC(C)(C(=O)[N-]S(=O)(=O)CC1(C#N)CC1)C(C)(F)F	REAL250004807552	0	34	-1.0	-65.93	300.36	2.54	-63.39
N#CC1(CS(=O)(=O)[N-]C(=O)CSC2CC2)CC1	REAL250004807553	0	30	-1.0	-59.44	292.01	2.90	-56.54
CN1C=CC(CCC(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=N1	REAL250004807554	0	35	-1.0	-62.64	321.12	2.24	-60.40
CC1=C(CC(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C=NN1C	REAL250004807555	0	35	-1.0	-62.05	317.21	1.93	-60.12
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)CC1	REAL250004807556	0	33	-1.0	-60.45	301.10	3.79	-56.66
CCN1N=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=N1	REAL250004807557	0	31	-1.0	-60.53	295.09	0.03	-60.50
CNC(=O)NCCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807558	0	34	-1.0	-65.96	312.56	-2.28	-68.24
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807559	0	35	-1.0	-59.46	306.48	3.06	-56.40
CCC1CC1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807560	0	32	-1.0	-59.06	284.73	2.92	-56.14
CC(C(=O)[N-]S(=O)(=O)CC1(C#N)CC1)C(C)(F)F	REAL250004807561	0	31	-1.0	-64.17	284.99	2.18	-61.99
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807562	0	31	-1.0	-55.54	290.29	0.77	-54.77
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=N1	REAL250004807564	0	34	-1.0	-60.80	313.68	0.58	-60.22
N#CC1(CS(=O)(=O)[N-]C(=O)C(F)=C2CCCC2)CC1	REAL250004807565	0	33	-1.0	-58.36	298.36	3.39	-54.97
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC3CCC2CC3)CC1	REAL250004807566	0	39	-1.0	-60.17	315.20	4.10	-56.07
N#CC1(CC(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CC1	REAL250004807567	0	30	-1.0	-66.23	284.86	2.34	-63.89
CC1=CSC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=C1	REAL250004807568	0	29	-1.0	-61.62	287.34	2.75	-58.87
CCCC(OC)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807569	0	35	-1.0	-61.63	308.01	2.16	-59.47
CN1C=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=N1	REAL250004807570	0	29	-1.0	-68.71	278.39	0.82	-67.89
N#CC1(CS(=O)(=O)[N-]C(=O)C2=NC=CC=C2Cl)CC1	REAL250004807571	0	28	-1.0	-64.60	282.91	1.73	-62.87
N#CC1(CS(=O)(=O)[N-]C(=O)C2=C(C3CC3)OC=N2)CC1	REAL250004807572	0	32	-1.0	-64.50	301.56	-0.08	-64.58
N#CC1(CS(=O)(=O)[N-]C(=O)C2=C(F)C=CS2)CC1	REAL250004807573	0	26	-1.0	-66.38	270.81	2.14	-64.24
COCC(C)C(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807574	0	38	-1.0	-59.10	324.19	1.67	-57.43
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807575	0	35	-1.0	-59.98	311.68	3.76	-56.22
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CN=CS2)CC1	REAL250004807576	0	25	-1.0	-60.03	260.68	0.22	-59.81
COC(C)(C(=O)[N-]S(=O)(=O)CC1(C#N)CC1)C1CC1	REAL250004807577	0	36	-1.0	-57.82	309.40	2.56	-55.26
CC1=NC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=C(C)O1	REAL250004807578	0	31	-1.0	-62.71	293.35	-0.87	-63.58
N#CC1(CS(=O)(=O)[N-]C(=O)CCCC2CC2)CC1	REAL250004807579	0	35	-1.0	-57.92	311.52	3.87	-54.05
N#CC1(CS(=O)(=O)[N-]C(=O)CCC2=NC=CC=N2)CC1	REAL250004807580	0	33	-1.0	-62.82	308.28	1.74	-61.08
N#CC1(CS(=O)(=O)[N-]C(=O)CCC2=CN=CS2)CC1	REAL250004807581	0	31	-1.0	-56.78	303.06	1.77	-55.01
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)N=N1	REAL250004807582	0	34	-1.0	-61.45	314.25	0.74	-60.71
CC(C)(CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1)C1CC1	REAL250004807583	0	38	-1.0	-55.67	313.79	3.81	-51.86
N#CC1(CS(=O)(=O)[N-]C(=O)CN2CCCCC2=O)CC1	REAL250004807584	0	36	-1.0	-66.13	317.39	2.07	-64.06
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)O1	REAL250004807585	0	34	-1.0	-59.55	313.11	-0.16	-59.71
N#CC1(CS(=O)(=O)[N-]C(=O)C2=C(C3CC3)N=CO2)CC1	REAL250004807586	0	32	-1.0	-61.23	301.21	-0.02	-61.25
N#CC1(CS(=O)(=O)[N-]C(=O)C2(F)CCCCC2)CC1	REAL250004807587	0	35	-1.0	-58.30	303.82	3.26	-55.04
N#CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=N1	REAL250004807588	0	29	-1.0	-61.00	291.33	1.56	-59.44
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CCCC(=O)N2)CC1	REAL250004807589	0	36	-1.0	-63.74	314.67	0.36	-63.38
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCCSC2)CC1	REAL250004807590	0	33	-1.0	-56.14	298.88	3.03	-53.11
N#CC1(CS(=O)(=O)[N-]C(=O)C2=NN3CCOC3=C2)CC1	REAL250004807591	0	31	-1.0	-66.38	293.19	-1.24	-67.62
CC1CC1CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807592	0	32	-1.0	-58.59	289.20	2.97	-55.62
CN1C=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)N=N1	REAL250004807593	0	28	-1.0	-61.78	273.90	-0.65	-62.43
CC1=NSC(C)=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807594	0	31	-1.0	-56.80	302.33	1.89	-54.91
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CON=C2C2CC2)CC1	REAL250004807595	0	32	-1.0	-59.16	302.76	2.67	-56.49
CN1C=NC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807596	0	29	-1.0	-62.95	273.66	2.67	-60.28
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C=N1	REAL250004807597	0	34	-1.0	-59.69	313.32	2.57	-57.12
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807598	0	33	-1.0	-57.94	300.75	3.05	-54.89
COCCC(C)(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807599	0	38	-1.0	-61.91	325.22	1.52	-60.39
N#CC1(CS(=O)(=O)[N-]C(=O)C2(F)CCOC2)CC1	REAL250004807600	0	30	-1.0	-56.09	277.08	0.06	-56.03
N#CC1(CS(=O)(=O)[N-]C(=O)C2(CCF)CC2)CC1	REAL250004807601	0	32	-1.0	-57.92	296.40	2.87	-55.05
CCC1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C=CN1C	REAL250004807602	0	36	-1.0	-68.29	320.37	3.83	-64.46
CC(C)(C(=O)[N-]S(=O)(=O)CC1(C#N)CC1)C1CC1	REAL250004807603	0	35	-1.0	-60.26	300.86	3.21	-57.05
CC1(CC(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CCCC1	REAL250004807604	0	38	-1.0	-57.27	314.61	3.78	-53.49
N#CCCCCCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807605	0	35	-1.0	-63.01	322.24	3.60	-59.41
CCOC1CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250004807606	0	36	-1.0	-62.33	318.93	1.98	-60.35
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CCC(=O)NC2)CC1	REAL250004807607	0	36	-1.0	-57.93	313.76	-0.01	-57.94
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CC3CCC2O3)CC1	REAL250004807608	0	37	-1.0	-58.44	314.67	1.93	-56.51
N#CC1(CS(=O)(=O)[N-]C(=O)C2(C3CCC3)CCC2)CC1	REAL250004807609	0	39	-1.0	-58.72	321.48	4.59	-54.13
CC1(C)CC=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CC1	REAL250004807610	0	39	-1.0	-62.09	326.24	4.30	-57.79
CC1CC=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CC1	REAL250004807611	0	36	-1.0	-61.88	311.13	3.96	-57.92
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)N=N1	REAL250004807612	0	30	-1.0	-62.86	287.06	0.76	-62.10
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)CC1	REAL250004807613	0	34	-1.0	-63.89	294.98	1.20	-62.69
CC(C)CCCCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807614	0	40	-1.0	-57.47	340.47	4.37	-53.10
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CCCCO1	REAL250004807615	0	36	-1.0	-58.36	304.54	1.67	-56.69
N#CC1(CS(=O)(=O)[N-]C(=O)C2C[C@H]3CC(=O)[C@@H]2C3)CC1	REAL250004807616	0	35	-1.0	-62.56	305.72	2.69	-59.87
CC(C(=O)[N-]S(=O)(=O)CC1(C#N)CC1)C1CCC1	REAL250004807617	0	35	-1.0	-58.83	303.75	3.39	-55.44
CCC(CC(F)F)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807618	0	34	-1.0	-56.87	304.09	3.54	-53.33
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807619	0	38	-1.0	-62.16	322.57	2.76	-59.40
CC(C)(C)C1CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250004807620	0	41	-1.0	-61.02	336.90	4.26	-56.76
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807621	0	32	-1.0	-68.78	296.83	1.46	-67.32
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CN=CC(Cl)=C2)CC1	REAL250004807622	0	28	-1.0	-55.66	286.26	1.87	-53.79
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807623	0	40	-1.0	-58.29	330.23	4.59	-53.70
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CCC(=O)CC1	REAL250004807624	0	37	-1.0	-55.25	314.92	2.68	-52.57
CC1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)N(C)N=C1	REAL250004807625	0	32	-1.0	-58.55	291.84	1.96	-56.59
COCC(C)(C)CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807626	0	38	-1.0	-56.60	321.68	1.76	-54.84
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCC(F)CC2)CC1	REAL250004807627	0	35	-1.0	-62.44	303.84	3.33	-59.11
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=N1	REAL250004807628	0	34	-1.0	-65.68	312.65	2.67	-63.01
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)N=C1C	REAL250004807629	0	34	-1.0	-66.51	309.02	2.42	-64.09
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CC(F)(F)C2)CC1	REAL250004807630	0	32	-1.0	-56.92	298.05	2.99	-53.93
C=CCC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CCCC1	REAL250004807631	0	39	-1.0	-60.40	329.28	4.76	-55.64
COC1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C=NN1C	REAL250004807632	0	33	-1.0	-63.63	311.19	0.17	-63.46
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])CC1	REAL250004807633	0	28	-1.0	-54.30	276.38	1.90	-52.40
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC3C=CC2C3)CC1	REAL250004807634	0	34	-1.0	-60.19	293.61	3.48	-56.71
CCCC1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C=CN1	REAL250004807635	0	36	-1.0	-67.12	322.01	2.98	-64.14
COC(CC(C)C)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807636	0	38	-1.0	-62.00	323.55	2.64	-59.36
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCC3CC3C2)CC1	REAL250004807637	0	36	-1.0	-59.40	306.21	3.94	-55.46
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC23CC3)CC1	REAL250004807638	0	30	-1.0	-60.38	279.87	3.01	-57.37
CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807639	0	32	-1.0	-59.73	295.72	3.81	-55.92
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CC1(F)F	REAL250004807640	0	29	-1.0	-59.15	278.02	2.39	-56.76
CN1CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CCC1=O	REAL250004807641	0	36	-1.0	-55.37	315.34	1.28	-54.09
CC(CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1)N1C=CC=N1	REAL250004807642	0	35	-1.0	-57.39	313.84	2.14	-55.25
N#CC1(CS(=O)(=O)[N-]C(=O)C(F)=C2CCC2)CC1	REAL250004807643	0	30	-1.0	-58.86	282.38	2.81	-56.05
CC1CCCCC1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807644	0	38	-1.0	-57.72	308.73	3.62	-54.10
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCCC(F)C2)CC1	REAL250004807645	0	35	-1.0	-59.71	305.44	3.38	-56.33
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CC1(F)Cl	REAL250004807646	0	29	-1.0	-54.98	288.07	2.72	-52.26
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CC1F	REAL250004807647	0	29	-1.0	-55.71	273.33	2.30	-53.41
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807648	0	35	-1.0	-57.82	303.83	2.88	-54.94
COCC1=NOC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807649	0	32	-1.0	-60.17	304.70	0.13	-60.04
CC1=C(C)CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CC1	REAL250004807650	0	39	-1.0	-59.54	329.05	4.38	-55.16
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC3(CCC3)C2)CC1	REAL250004807651	0	36	-1.0	-59.68	312.50	3.89	-55.79
COC1=CC=NC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=C1	REAL250004807652	0	32	-1.0	-66.29	300.11	0.59	-65.70
CCN1C=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=N1	REAL250004807653	0	32	-1.0	-68.89	299.69	1.68	-67.21
N#CC1(CS(=O)(=O)[N-]C(=O)C=CC2CCCC2)CC1	REAL250004807654	0	36	-1.0	-60.56	315.81	4.03	-56.53
COC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CC1	REAL250004807655	0	30	-1.0	-57.61	277.76	0.73	-56.88
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCC(=O)C2)CC1	REAL250004807656	0	31	-1.0	-55.52	283.93	1.73	-53.79
COCC1(CC(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CC1	REAL250004807657	0	36	-1.0	-57.95	320.59	1.83	-56.12
CN1C=CC(CC(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=N1	REAL250004807658	0	32	-1.0	-68.08	298.94	1.51	-66.57
N#CC1(CS(=O)(=O)[N-]C(=O)C2(CF)CCC2)CC1	REAL250004807659	0	32	-1.0	-61.31	286.63	2.95	-58.36
C=CCN1C=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)N=N1	REAL250004807660	0	32	-1.0	-61.24	308.26	0.77	-60.47
CC(C)(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807661	0	41	-1.0	-60.44	346.82	4.70	-55.74
COC1=CC=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)O1	REAL250004807662	0	30	-1.0	-59.35	289.93	1.53	-57.82
N#CCCCCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807663	0	32	-1.0	-57.81	300.76	2.82	-54.99
N#CC1(CS(=O)(=O)[N-]C(=O)C2(CF)CC2)CC1	REAL250004807664	0	29	-1.0	-55.77	271.84	2.31	-53.46
CC(=CC1=CC=CO1)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807665	0	33	-1.0	-61.98	303.99	3.34	-58.64
C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CC1	REAL250004807666	0	38	-1.0	-59.38	319.90	3.91	-55.47
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C=CN1	REAL250004807667	0	36	-1.0	-67.46	320.61	2.80	-64.66
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2CCC2)CC1	REAL250004807668	0	36	-1.0	-60.99	317.08	4.28	-56.71
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]3C=C[C@H]2CC3)CC1	REAL250004807669	0	37	-1.0	-60.06	310.23	4.02	-56.04
CC(CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1)N1C=CN=C1	REAL250004807670	0	35	-1.0	-53.10	314.47	3.65	-49.45
CCN1C=CC(CC(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=N1	REAL250004807671	0	35	-1.0	-67.89	320.47	2.37	-65.52
N#CC1(CS(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC3)CC1	REAL250004807672	0	31	-1.0	-61.38	283.76	0.74	-60.64
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC2C2CCCC2)CC1	REAL250004807673	0	39	-1.0	-61.70	327.79	4.61	-57.09
CCCC(C)(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807674	0	37	-1.0	-60.08	313.05	3.21	-56.87
CC1(C)OCC2CC21C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807675	0	37	-1.0	-60.44	317.15	1.77	-58.67
CC(=CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1)C(C)(C)C	REAL250004807676	0	38	-1.0	-59.90	320.48	3.66	-56.24
CN1C=C(C=CC(=O)[N-]S(=O)(=O)CC2(C#N)CC2)N=N1	REAL250004807677	0	32	-1.0	-65.72	307.55	0.82	-64.90
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC3CC3C2)CC1	REAL250004807678	0	33	-1.0	-59.56	291.21	3.38	-56.18
CC(=CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1)C1=CC=CO1	REAL250004807679	0	33	-1.0	-58.91	306.40	3.08	-55.83
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCCC3CC32)CC1	REAL250004807680	0	36	-1.0	-60.74	305.60	3.88	-56.86
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=C(CF)C=C2)CC1	REAL250004807681	0	32	-1.0	-63.27	302.52	3.97	-59.30
N#CC1(CS(=O)(=O)[N-]C(=O)CCC2CC2(F)F)CC1	REAL250004807682	0	32	-1.0	-58.54	302.05	3.23	-55.31
CC1=C(CC(=O)[N-]S(=O)(=O)CC2(C#N)CC2)OC=C1	REAL250004807683	0	32	-1.0	-60.67	298.20	2.52	-58.15
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CN=C3CCCN23)CC1	REAL250004807684	0	33	-1.0	-67.08	302.32	2.55	-64.53
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807685	0	37	-1.0	-56.62	323.59	3.56	-53.06
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C(N)=N1	REAL250004807686	0	32	-1.0	-54.80	296.60	0.19	-54.61
CC(CC1=CC=CO1)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807687	0	35	-1.0	-57.73	317.06	3.24	-54.49
CC1(C)CCC1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807688	0	35	-1.0	-59.77	301.70	3.01	-56.76
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807689	0	36	-1.0	-64.20	307.33	2.88	-61.32
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CN(C3CC3)N=N2)CC1	REAL250004807690	0	32	-1.0	-61.82	303.70	0.88	-60.94
CC(F)(F)C1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CC1	REAL250004807691	0	32	-1.0	-55.33	299.58	2.92	-52.41
N#CC1(CS(=O)(=O)[N-]C(=O)COCC(F)F)CC1	REAL250004807692	0	29	-1.0	-66.55	284.49	1.28	-65.27
CCCC=CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807693	0	32	-1.0	-60.00	293.09	2.91	-57.09
CC1=CCC(C)(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CC1	REAL250004807694	0	39	-1.0	-59.31	327.94	4.14	-55.17
N#CC1(CS(=O)(=O)[N-]C(=O)C2=NC=CC=C2F)CC1	REAL250004807695	0	28	-1.0	-69.49	274.93	1.33	-68.16
CC1=COC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807696	0	29	-1.0	-63.33	276.13	1.71	-61.62
COCC(OC)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807697	0	33	-1.0	-59.43	300.33	0.17	-59.26
CC(CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1)C1=CC=CO1	REAL250004807698	0	35	-1.0	-56.82	315.75	3.20	-53.62
CCCC(OCC)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807699	0	38	-1.0	-60.82	334.34	3.27	-57.55
COC1CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250004807700	0	33	-1.0	-58.30	297.01	1.02	-57.28
CCOC(C(=O)[N-]S(=O)(=O)CC1(C#N)CC1)C1CC1	REAL250004807701	0	36	-1.0	-62.71	319.20	3.25	-59.46
N#CC1(CS(=O)(=O)[N-]C(=O)C=CC2=CC=CS2)CC1	REAL250004807702	0	30	-1.0	-60.99	297.09	3.33	-57.66
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CN(C3CC3)N=C2)CC1	REAL250004807703	0	33	-1.0	-61.70	308.56	2.38	-59.32
N#CC1(CS(=O)(=O)[N-]C(=O)CC2=CSC=N2)CC1	REAL250004807704	0	28	-1.0	-63.04	280.39	0.92	-62.12
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2COC(=O)N2)CC1	REAL250004807705	0	28	-1.0	-58.19	269.32	-2.65	-60.84
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCCC3(CC3)C2)CC1	REAL250004807706	0	39	-1.0	-60.12	330.49	4.60	-55.52
CCCN1N=CC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807707	0	35	-1.0	-59.20	316.74	2.93	-56.27
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807708	0	32	-1.0	-58.89	297.74	3.29	-55.60
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807708	1	33	0.0	-53.11	301.18	3.80	-49.31
CCOC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CCC1	REAL250004807709	0	36	-1.0	-59.28	314.28	1.87	-57.41
COC(C(=O)[N-]S(=O)(=O)CC1(C#N)CC1)C1CCC1	REAL250004807710	0	36	-1.0	-62.74	313.33	2.96	-59.78
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3COC[C@@H]32)CC1	REAL250004807711	0	31	-1.0	-59.05	282.95	0.90	-58.15
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)CC1	REAL250004807712	0	33	-1.0	-59.42	291.35	3.37	-56.05
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCC3(CC3)CC2)CC1	REAL250004807713	0	39	-1.0	-59.31	330.45	4.60	-54.71
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)CC1	REAL250004807714	0	33	-1.0	-59.29	296.00	3.43	-55.86
CN1C=C(CCC(=O)[N-]S(=O)(=O)CC2(C#N)CC2)N=N1	REAL250004807715	0	34	-1.0	-62.56	315.10	1.02	-61.54
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807716	0	32	-1.0	-62.52	298.90	1.64	-60.88
CCOC(C(=O)[N-]S(=O)(=O)CC1(C#N)CC1)C(C)C	REAL250004807717	0	38	-1.0	-61.78	325.54	3.45	-58.33
CC(C)[C@H](NC=O)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807718	0	35	-1.0	-54.99	302.69	0.40	-54.59
CC1=NOC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807719	0	28	-1.0	-57.23	271.02	1.09	-56.14
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807720	0	31	-1.0	-57.44	292.49	1.81	-55.63
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2=CC=CO2)CC1	REAL250004807721	0	33	-1.0	-59.42	309.30	3.36	-56.06
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807722	0	35	-1.0	-55.70	309.77	-0.10	-55.80
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)O2)CC1	REAL250004807723	0	29	-1.0	-64.43	275.40	2.00	-62.43
CN1C(=O)OCC1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807724	0	31	-1.0	-57.67	288.27	-0.01	-57.68
CC(C)C1=NOC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807725	0	34	-1.0	-58.21	312.38	2.39	-55.82
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)S1	REAL250004807726	0	32	-1.0	-61.62	304.42	3.50	-58.12
N#CC1(CS(=O)(=O)[N-]C(=O)C23CC2CCCC3)CC1	REAL250004807727	0	36	-1.0	-62.25	306.48	3.88	-58.37
N#CC1(CS(=O)(=O)[N-]C(=O)C2(C(F)F)CCC2)CC1	REAL250004807728	0	32	-1.0	-63.84	293.86	3.07	-60.77
N#CC1(CS(=O)(=O)[N-]C(=O)[C@]23CCC[C@H]2OCC3)CC1	REAL250004807729	0	37	-1.0	-60.32	314.00	1.84	-58.48
CCOC(C)(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807730	0	35	-1.0	-63.32	305.18	2.10	-61.22
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC(C3CC3)C2)CC1	REAL250004807731	0	36	-1.0	-59.66	316.26	4.22	-55.44
CC(=O)N1CCC[C@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807732	0	36	-1.0	-75.41	315.97	2.60	-72.81
N#CC1(CS(=O)(=O)[N-]C(=O)C2(F)CCOCC2)CC1	REAL250004807733	0	33	-1.0	-57.23	295.14	0.88	-56.35
CC1C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1C1CC1	REAL250004807734	0	36	-1.0	-60.40	319.13	4.27	-56.13
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCCC23CC3)CC1	REAL250004807735	0	36	-1.0	-60.78	310.55	3.82	-56.96
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CC2CCC1C2	REAL250004807736	0	39	-1.0	-62.18	317.59	4.01	-58.17
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807737	0	35	-1.0	-55.55	308.61	2.50	-53.05
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=CN=N2)CC1	REAL250004807738	0	27	-1.0	-62.52	265.40	0.16	-62.36
COC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807739	0	32	-1.0	-71.35	297.87	1.66	-69.69
CC1CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C(C)O1	REAL250004807740	0	36	-1.0	-56.97	309.18	1.47	-55.50
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC3CC2C2CC23)CC1	REAL250004807741	0	37	-1.0	-59.84	300.23	3.92	-55.92
CCN1C=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C(C)=N1	REAL250004807742	0	35	-1.0	-63.52	318.57	2.29	-61.23
COCC=CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807743	0	30	-1.0	-61.59	283.85	0.41	-61.18
CCC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CCNC1=O	REAL250004807744	0	36	-1.0	-57.60	307.80	0.14	-57.46
CC1=CN=C(F)C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=C1	REAL250004807745	0	31	-1.0	-66.72	295.53	1.95	-64.77
CC1=CC(F)=NC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807746	0	31	-1.0	-53.36	292.16	1.94	-51.42
CC1=CON=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807748	0	28	-1.0	-63.51	270.25	0.95	-62.56
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807749	0	36	-1.0	-59.60	313.95	4.29	-55.31
CCN1N=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=C1C	REAL250004807750	0	35	-1.0	-61.63	316.29	2.17	-59.46
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2OC[C@@H]3CCC[C@@H]32)CC1	REAL250004807751	0	37	-1.0	-65.40	312.60	2.71	-62.69
CN1N=NC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=N1	REAL250004807752	0	27	-1.0	-61.74	268.21	-1.25	-62.99
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CN=C(C3CC3)O2)CC1	REAL250004807753	0	32	-1.0	-62.53	304.90	0.61	-61.92
CC1=NC=C(CC(=O)[N-]S(=O)(=O)CC2(C#N)CC2)O1	REAL250004807754	0	31	-1.0	-61.27	294.31	-0.66	-61.93
CN1CCC(CC(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1=O	REAL250004807755	0	36	-1.0	-74.20	316.96	2.56	-71.64
CCC1CCCC1(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807756	0	41	-1.0	-61.97	333.21	4.29	-57.68
N#CC1(CS(=O)(=O)[N-]C(=O)CC2=CC=C(F)C=N2)CC1	REAL250004807757	0	31	-1.0	-62.36	296.78	2.18	-60.18
CC1=COC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=C1	REAL250004807758	0	29	-1.0	-62.30	278.85	1.75	-60.55
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CCNC2=O)CC1	REAL250004807759	0	33	-1.0	-72.38	295.33	0.27	-72.11
CN1C(=O)NCC1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807760	0	32	-1.0	-60.32	292.50	-1.46	-61.78
CC1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)NC=N1	REAL250004807761	0	29	-1.0	-60.63	273.65	1.08	-59.55
CN1C=NC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=CC1=O	REAL250004807762	0	31	-1.0	-69.64	295.64	1.55	-68.09
CCCC(CC)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807763	0	37	-1.0	-58.18	313.21	4.06	-54.12
N#CC1(CS(=O)(=O)[N-]C(=O)C2C3(CC3)C23CC3)CC1	REAL250004807764	0	34	-1.0	-61.93	312.34	4.50	-57.43
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCC=CCC2)CC1	REAL250004807765	0	36	-1.0	-58.77	305.08	3.80	-54.97
CCN1C=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=C1C	REAL250004807766	0	36	-1.0	-67.46	320.53	3.99	-63.47
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CC(F)(F)C1	REAL250004807767	0	32	-1.0	-54.07	293.27	2.71	-51.36
C[C@@]1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CCC(=O)N1	REAL250004807768	0	33	-1.0	-56.87	298.05	-0.75	-57.62
N#CC1(CS(=O)(=O)[N-]C(=O)C=CC2=CSC=C2)CC1	REAL250004807769	0	30	-1.0	-61.06	296.94	3.21	-57.85
N#CC1(CS(=O)(=O)[N-]C(=O)C[C@@H]2C[C@H]2C2CC2)CC1	REAL250004807770	0	36	-1.0	-58.53	321.41	4.55	-53.98
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807771	0	35	-1.0	-55.34	298.74	2.95	-52.39
N#CC1(CS(=O)(=O)[N-]C(=O)COC2CC2)CC1	REAL250004807772	0	30	-1.0	-62.01	281.84	1.76	-60.25
CC1COC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250004807773	0	33	-1.0	-63.30	293.71	1.84	-61.46
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2CCO[C@H]2C2CC2)CC1	REAL250004807774	0	37	-1.0	-57.82	321.66	2.52	-55.30
CN1C(=O)CCCC1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807775	0	36	-1.0	-60.51	312.24	1.24	-59.27
C=C1CCC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CC1	REAL250004807776	0	36	-1.0	-58.86	311.43	3.75	-55.11
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCC=CCCC2)CC1	REAL250004807777	0	39	-1.0	-58.61	317.50	4.13	-54.48
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=NN2C2CC2)CC1	REAL250004807778	0	33	-1.0	-60.59	304.85	2.96	-57.63
CC1=CN=C(F)C=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807779	0	31	-1.0	-53.89	292.33	1.93	-51.96
CC(C(=O)[N-]S(=O)(=O)CC1(C#N)CC1)C1CCCO1	REAL250004807780	0	36	-1.0	-56.36	310.59	1.62	-54.74
N#CC1(CS(=O)(=O)[N-]C(=O)C2(C3CC3)CCC2)CC1	REAL250004807781	0	36	-1.0	-60.33	307.10	3.99	-56.34
N#CC1(CS(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)CC1	REAL250004807782	0	33	-1.0	-59.90	291.59	3.69	-56.21
COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807783	0	32	-1.0	-66.15	302.65	2.20	-63.95
C=C(C)[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807784	0	37	-1.0	-60.10	319.25	2.31	-57.79
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C(N)=O)C2)CC1	REAL250004807785	0	36	-1.0	-71.42	316.70	-0.73	-72.15
C[C@@H]1CC=CC[C@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807786	0	36	-1.0	-59.68	309.20	3.63	-56.05
N#CC1(CS(=O)(=O)[N-]C(=O)C2=NC=CC=N2)CC1	REAL250004807788	0	27	-1.0	-69.11	266.01	0.45	-68.66
N#CC1(CS(=O)(=O)[N-]C(=O)C2C3CCC(=O)C32)CC1	REAL250004807789	0	32	-1.0	-60.70	293.35	2.47	-58.23
COC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807790	0	33	-1.0	-70.81	310.91	-0.78	-71.59
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807791	0	36	-1.0	-56.35	318.87	2.10	-54.25
CN1C=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)N(C)C1=O	REAL250004807792	0	33	-1.0	-60.82	306.17	1.79	-59.03
N#CC1(CS(=O)(=O)[N-]C(=O)CC2=CON=C2)CC1	REAL250004807793	0	28	-1.0	-57.05	271.89	1.14	-55.91
N#CC1(CS(=O)(=O)[N-]C(=O)CCN2C=NN=N2)CC1	REAL250004807794	0	30	-1.0	-54.87	287.85	0.91	-53.96
N#CC1(CS(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)CC1	REAL250004807795	0	33	-1.0	-62.21	292.87	3.34	-58.87
CN1C=NC(C=CC(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=C1	REAL250004807796	0	33	-1.0	-68.58	311.38	3.70	-64.88
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CC=CCC2)CC1	REAL250004807797	0	36	-1.0	-58.76	308.85	3.89	-54.87
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC[C@@H]3C[C@@H]3CC2)CC1	REAL250004807798	0	39	-1.0	-59.28	313.10	4.25	-55.03
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C=CCC1	REAL250004807799	0	33	-1.0	-59.10	292.34	3.05	-56.05
CCCCC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CC1	REAL250004807800	0	38	-1.0	-62.04	332.82	4.27	-57.77
CC1=CC(CC(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=NO1	REAL250004807801	0	31	-1.0	-66.50	293.08	1.93	-64.57
CC1=NOC(CC(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=C1	REAL250004807802	0	31	-1.0	-59.93	293.84	1.92	-58.01
C=CC(CC)CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807803	0	35	-1.0	-56.35	308.44	3.32	-53.03
CC1=CC(CCC(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=NO1	REAL250004807804	0	34	-1.0	-59.54	315.20	2.66	-56.88
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807805	0	41	0.0	-49.43	324.81	3.41	-46.02
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807805	1	41	0.0	-48.30	325.44	3.40	-44.90
CC(C)N1CCCC1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807805	1	40	-1.0	-61.46	330.11	1.49	-59.97
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807806	0	36	-1.0	-57.00	313.18	1.61	-55.39
COC1=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=NC=N1	REAL250004807807	0	31	-1.0	-59.15	297.69	-0.49	-59.64
COC1=NC=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=N1	REAL250004807808	0	31	-1.0	-60.55	297.54	-2.26	-62.81
CC(C)(CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1)C(F)F	REAL250004807809	0	34	-1.0	-53.92	300.07	2.72	-51.20
CN1C(=O)CC[C@@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807810	0	33	-1.0	-59.25	296.66	0.72	-58.53
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=C(F)O2)CC1	REAL250004807811	0	26	-1.0	-55.47	263.38	1.17	-54.30
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCCCC2F)CC1	REAL250004807812	0	35	-1.0	-59.73	303.64	3.55	-56.18
CC1(C)C(C)(C)C1(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807813	0	41	-1.0	-61.65	330.72	3.84	-57.81
CC1=CN=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C(C)=C1	REAL250004807814	0	34	-1.0	-64.18	307.86	2.51	-61.67
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CC=CC1	REAL250004807815	0	33	-1.0	-59.03	291.87	3.06	-55.97
CC(C)C1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)COC1	REAL250004807816	0	36	-1.0	-59.76	304.60	1.03	-58.73
CC1=CN=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C=C1C	REAL250004807817	0	34	-1.0	-66.30	309.11	2.46	-63.84
C=CCN1C=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C=N1	REAL250004807818	0	33	-1.0	-60.81	313.25	2.27	-58.54
CC1CCC(C)(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CC1	REAL250004807819	0	41	-1.0	-60.80	332.77	4.18	-56.62
CN1C=C(CC(=O)[N-]S(=O)(=O)CC2(C#N)CC2)N=N1	REAL250004807820	0	31	-1.0	-71.85	292.96	0.29	-71.56
CC1=NOC(CCC(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=C1	REAL250004807821	0	34	-1.0	-55.81	315.24	2.71	-53.10
CC1(C)C(CC(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1(C)C	REAL250004807822	0	41	-1.0	-60.20	339.82	4.38	-55.82
C[C@@H](C(=O)[N-]S(=O)(=O)CC1(C#N)CC1)N1C=NN=N1	REAL250004807823	0	30	-1.0	-50.80	283.18	0.37	-50.43
CNC(=O)CCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807824	0	32	-1.0	-58.01	296.50	-0.93	-58.94
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)N=C1F	REAL250004807825	0	31	-1.0	-62.13	297.14	1.83	-60.30
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3CCCO[C@H]32)CC1	REAL250004807826	0	34	-1.0	-59.56	298.94	1.59	-57.97
CC1(C)CC1CCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807827	0	38	-1.0	-58.16	330.04	4.23	-53.93
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2C2CC2)CC1	REAL250004807828	0	39	-1.0	-61.26	328.24	4.61	-56.65
COC1CCCC1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807829	0	36	-1.0	-61.03	314.48	1.66	-59.37
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC3CCCC32)CC1	REAL250004807830	0	36	-1.0	-61.32	306.27	3.77	-57.55
CCC1=NC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=CS1	REAL250004807831	0	31	-1.0	-64.48	303.67	1.43	-63.05
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCC3CC3CC2)CC1	REAL250004807832	0	39	-1.0	-59.46	313.40	4.25	-55.21
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CCC=CCC2)CC1	REAL250004807833	0	39	-1.0	-57.69	322.86	4.40	-53.29
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CCCOCC2)CC1	REAL250004807834	0	34	-1.0	-61.01	297.45	1.66	-59.35
CC1(C)CCC=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250004807835	0	39	-1.0	-62.37	326.24	4.31	-58.06
N#CC1(CS(=O)(=O)[N-]C(=O)C=CC2=CC=CN=C2)CC1	REAL250004807836	0	32	-1.0	-60.59	301.72	2.49	-58.10
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=C(C3CC3)O2)CC1	REAL250004807837	0	33	-1.0	-62.83	310.35	3.48	-59.35
CC1(CCC(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CC1	REAL250004807838	0	35	-1.0	-58.12	306.35	3.46	-54.66
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCC2F)CC1	REAL250004807839	0	29	-1.0	-56.94	270.25	2.13	-54.81
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2[C@H]3[C@@H]2[C@@H]2CC[C@H]3C2)CC1	REAL250004807840	0	37	-1.0	-62.62	312.01	4.36	-58.26
CC1CC2CC2CC1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807841	0	39	-1.0	-60.02	325.03	4.31	-55.71
CN1C=CC(=O)C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=C1	REAL250004807842	0	32	-1.0	-77.29	299.37	2.66	-74.63
N#CC1(CS(=O)(=O)[N-]C(=O)C=CC2=CC=CC=C2)CC1	REAL250004807843	0	33	-1.0	-61.51	306.84	4.25	-57.26
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]3CCCC[C@H]23)CC1	REAL250004807844	0	39	-1.0	-59.76	317.34	4.27	-55.49
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807845	0	31	-1.0	-58.28	293.72	1.73	-56.55
COC1(CC(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CC1	REAL250004807846	0	33	-1.0	-60.04	297.03	1.03	-59.01
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CCC3CC3C2)CC1	REAL250004807847	0	39	-1.0	-58.27	324.46	4.60	-53.67
CC1=NSC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=C1	REAL250004807848	0	28	-1.0	-56.74	282.30	1.30	-55.44
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)CC1	REAL250004807849	0	29	-1.0	-62.38	275.44	2.35	-60.03
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2CCCO2)CC1	REAL250004807850	0	37	-1.0	-64.09	325.48	2.50	-61.59
CC(C)(CF)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807851	0	31	-1.0	-53.49	282.32	2.05	-51.44
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CCNC(=O)C1	REAL250004807852	0	36	-1.0	-64.98	312.44	-0.37	-65.35
CC1=CSC(CC(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=C1	REAL250004807853	0	32	-1.0	-58.21	308.78	3.52	-54.69
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC=CCO2)CC1	REAL250004807854	0	31	-1.0	-62.39	282.98	1.90	-60.49
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CC(F)C2)CC1	REAL250004807855	0	32	-1.0	-56.37	291.45	2.91	-53.46
N#CC1(CS(=O)(=O)[N-]C(=O)C=CC2=NC=CS2)CC1	REAL250004807856	0	29	-1.0	-59.37	294.47	1.61	-57.76
C=C(C)CCCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807857	0	35	-1.0	-57.85	314.30	3.53	-54.32
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807858	0	27	-1.0	-53.98	268.44	1.96	-52.02
CN(C)C(=O)CCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807859	0	35	-1.0	-58.24	314.68	1.01	-57.23
N#CC1(CS(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-])CC1	REAL250004807860	0	30	-1.0	-60.23	287.50	1.93	-58.30
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807861	0	27	-1.0	-67.30	264.36	1.80	-65.50
C=C(C)CCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807862	0	32	-1.0	-57.43	292.52	2.74	-54.69
CCC(C(=O)[N-]S(=O)(=O)CC1(C#N)CC1)C(C)C	REAL250004807863	0	37	-1.0	-56.92	307.30	3.88	-53.04
N#CC1(CS(=O)(=O)[N-]C(=O)C2=COC3=C2COC3)CC1	REAL250004807864	0	31	-1.0	-63.08	293.36	0.50	-62.58
CC(=CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1)C(C)C	REAL250004807866	0	35	-1.0	-59.44	304.46	3.25	-56.19
N#CC1(CS(=O)(=O)[N-]C(=O)CCC2=CON=C2)CC1	REAL250004807867	0	31	-1.0	-56.52	293.29	1.94	-54.58
N#CC1(CS(=O)(=O)[N-]C(=O)C2C3CCOCC32)CC1	REAL250004807868	0	34	-1.0	-62.86	291.44	2.75	-60.11
CCC1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C=C(C)O1	REAL250004807869	0	35	-1.0	-62.16	318.67	3.42	-58.74
CCC1=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=C(C)O1	REAL250004807870	0	35	-1.0	-61.54	318.70	3.42	-58.12
CC1OCCC1(F)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807871	0	33	-1.0	-54.46	297.80	0.83	-53.63
CC(C(=O)[N-]S(=O)(=O)CC1(C#N)CC1)=C1CC1	REAL250004807872	0	30	-1.0	-61.91	281.79	3.10	-58.81
CCC1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)OC=N1	REAL250004807873	0	31	-1.0	-59.34	291.12	-0.93	-60.27
CC1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)N=CS1	REAL250004807874	0	28	-1.0	-63.40	277.29	0.72	-62.68
CC1(C)CC(C)(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250004807875	0	38	-1.0	-61.25	317.81	3.51	-57.74
CSC(C(=O)[N-]S(=O)(=O)CC1(C#N)CC1)C(C)C	REAL250004807876	0	35	-1.0	-57.06	315.96	3.14	-53.92
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC(F)C2)CC1	REAL250004807877	0	29	-1.0	-60.01	270.28	2.14	-57.87
CC1=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=CC(C)=N1	REAL250004807878	0	34	-1.0	-60.36	312.92	2.60	-57.76
CC1CC(C)(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250004807879	0	35	-1.0	-60.90	297.63	3.02	-57.88
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807880	0	33	-1.0	-68.51	301.66	2.37	-66.14
C#CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CCCC1	REAL250004807881	0	34	-1.0	-60.75	305.09	3.56	-57.19
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CC(C#N)C1	REAL250004807882	0	33	-1.0	-55.48	298.68	2.66	-52.82
N#CC1(CS(=O)(=O)[N-]C(=O)C2(N3C=CN=N3)CC2)CC1	REAL250004807883	0	32	-1.0	-56.03	299.54	1.33	-54.70
N#CC1(CS(=O)(=O)[N-]C(=O)C23CCC(CC2)CC3)CC1	REAL250004807884	0	39	-1.0	-61.97	319.52	4.09	-57.88
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2CC[C@H]3C[C@@H]2CO3)CC1	REAL250004807885	0	37	-1.0	-59.53	307.11	1.75	-57.78
CCC(CCOC)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807886	0	38	-1.0	-60.12	325.37	2.35	-57.77
CN1N=CC=C1CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807887	0	32	-1.0	-59.34	297.14	1.26	-58.08
CCC1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)N=CS1	REAL250004807888	0	31	-1.0	-63.71	298.76	1.49	-62.22
CC1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CCO1	REAL250004807889	0	31	-1.0	-59.40	281.56	1.40	-58.00
CCCN1C=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=N1	REAL250004807890	0	35	-1.0	-68.40	321.20	2.43	-65.97
C[C@H](CC(F)(F)F)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807891	0	31	-1.0	-52.53	291.53	2.41	-50.12
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807892	0	33	-1.0	-65.15	299.51	3.99	-61.16
N#CC1(CS(=O)(=O)[N-]C(=O)CCC(N)=O)CC1	REAL250004807893	0	29	-1.0	-57.54	274.58	-2.42	-59.96
CC1CC(=O)NC1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807894	0	33	-1.0	-60.13	294.97	-0.58	-60.71
N#CC1(CS(=O)(=O)[N-]C(=O)C2(C#N)CC23CCC3)CC1	REAL250004807895	0	34	-1.0	-55.63	314.50	3.71	-51.92
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC3(C2)CCOC3)CC1	REAL250004807896	0	37	-1.0	-59.50	318.85	1.86	-57.64
CCC1(CC)CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250004807897	0	41	-1.0	-60.02	337.06	4.28	-55.74
N#CC1(CS(=O)(=O)[N-]C(=O)CN2N=CN=N2)CC1	REAL250004807898	0	27	-1.0	-60.05	267.22	-0.08	-60.13
CC1(C)[C@@H]2C[C@@H](C(=O)[N-]S(=O)(=O)CC3(C#N)CC3)C[C@@H]21	REAL250004807899	0	39	-1.0	-60.90	325.16	4.33	-56.57
CC(C)=CCCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807900	0	35	-1.0	-57.85	310.57	3.53	-54.32
COC1=CC=NC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807901	0	32	-1.0	-65.41	297.18	1.76	-63.65
CC(=O)OCCCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807902	0	34	-1.0	-59.47	315.42	2.49	-56.98
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CCC(=O)C1	REAL250004807903	0	34	-1.0	-63.06	301.59	2.26	-60.80
CC1=NC=C(CC(=O)[N-]S(=O)(=O)CC2(C#N)CC2)S1	REAL250004807904	0	31	-1.0	-58.85	303.61	1.71	-57.14
CCCC(CC)CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807905	0	40	-1.0	-57.95	328.93	4.03	-53.92
N#CC1(CS(=O)(=O)[N-]C(=O)C2C(F)(F)C23CC3)CC1	REAL250004807906	0	30	-1.0	-58.70	292.87	3.16	-55.54
COCC1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)OC=C1	REAL250004807907	0	33	-1.0	-60.83	309.19	0.86	-59.97
COC1=CN=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=C1	REAL250004807908	0	32	-1.0	-60.65	299.08	0.63	-60.02
N#CC1(CS(=O)(=O)[N-]C(=O)C=CC2CC2)CC1	REAL250004807909	0	30	-1.0	-60.49	282.46	2.95	-57.54
N#CC1(CS(=O)(=O)[N-]C(=O)C[C@H]2COC(=O)N2)CC1	REAL250004807910	0	31	-1.0	-58.82	288.06	-1.87	-60.69
CC1=CNC(CCC(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=N1	REAL250004807911	0	35	-1.0	-59.79	319.64	1.81	-57.98
CN1N=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C=C1F	REAL250004807912	0	29	-1.0	-60.81	284.86	0.76	-60.05
CC1(C)C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1(F)F	REAL250004807913	0	32	-1.0	-56.97	293.96	2.78	-54.19
N#CC1(CS(=O)(=O)[N-]C(=O)C(F)CC2CC2)CC1	REAL250004807914	0	32	-1.0	-57.30	296.45	3.12	-54.18
N#CC1(CS(=O)(=O)[N-]C(=O)C2COC(=O)N2)CC1	REAL250004807915	0	28	-1.0	-58.19	269.33	-2.64	-60.83
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2COC(=O)N2)CC1	REAL250004807916	0	28	-1.0	-58.22	269.33	-2.64	-60.86
CCC(CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1)C1CC1	REAL250004807917	0	38	-1.0	-58.35	325.44	4.21	-54.14
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807918	0	33	-1.0	-61.96	298.24	3.66	-58.30
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC3(CC(=O)N3)C2)CC1	REAL250004807919	0	34	-1.0	-57.46	309.37	-1.32	-58.78
N#CC1(CS(=O)(=O)[N-]C(=O)CCOC2CC2)CC1	REAL250004807920	0	33	-1.0	-55.83	302.79	1.57	-54.26
COCN1N=CC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807921	0	33	-1.0	-61.30	307.38	-0.10	-61.40
N#CC1(CS(=O)(=O)[N-]C(=O)C=CC2=CC=NC=N2)CC1	REAL250004807922	0	31	-1.0	-59.74	299.21	2.55	-57.19
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@](O)(C#N)C2)CC1	REAL250004807923	0	31	-1.0	-56.15	294.91	-1.07	-57.22
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC3(C2)CCCO3)CC1	REAL250004807924	0	37	-1.0	-67.03	317.30	2.99	-64.04
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CC(F)C1	REAL250004807925	0	32	-1.0	-61.11	288.91	2.65	-58.46
CC1CCC(C)(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250004807926	0	38	-1.0	-60.66	319.54	3.77	-56.89
CCC1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C(C)=CO1	REAL250004807927	0	35	-1.0	-64.55	322.31	3.27	-61.28
N#CC1(CS(=O)(=O)[N-]C(=O)C23CCCC2CCC3)CC1	REAL250004807928	0	39	-1.0	-63.00	320.32	4.22	-58.78
CCSC(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807929	0	32	-1.0	-60.65	299.98	2.64	-58.01
N#CC1(CS(=O)(=O)[N-]C(=O)CC2COCCO2)CC1	REAL250004807930	0	34	-1.0	-62.32	301.90	0.65	-61.67
CCC1(C)CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250004807931	0	38	-1.0	-59.90	321.12	3.77	-56.13
CC(CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1)C(F)F	REAL250004807932	0	31	-1.0	-55.24	286.07	2.31	-52.93
CC1=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=C(C)C=N1	REAL250004807933	0	34	-1.0	-58.47	307.52	2.59	-55.88
CC1=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=NC(C)=N1	REAL250004807934	0	33	-1.0	-60.50	308.88	1.61	-58.89
CC1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C=NS1	REAL250004807935	0	28	-1.0	-55.00	277.67	1.53	-53.47
N#CC1(CS(=O)(=O)[N-]C(=O)C=CC2=CN=CC=N2)CC1	REAL250004807936	0	31	-1.0	-61.31	299.07	0.90	-60.41
COC(=O)C(OC)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807937	0	32	-1.0	-61.84	304.30	1.30	-60.54
N#CCN1C=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=N1	REAL250004807938	0	30	-1.0	-74.96	299.10	1.41	-73.55
N#CC1(CS(=O)(=O)[N-]C(=O)CC2C[C@@H]3COC[C@H]23)CC1	REAL250004807939	0	37	-1.0	-60.36	318.09	2.06	-58.30
CCN1C=NC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=N1	REAL250004807940	0	31	-1.0	-72.31	294.71	2.29	-70.02
N#CCN1N=CC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807941	0	30	-1.0	-59.21	294.63	1.91	-57.30
CC(C)CC(F)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807942	0	34	-1.0	-57.28	301.80	2.82	-54.46
C=C(Cl)CCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807943	0	29	-1.0	-55.32	288.19	2.62	-52.70
CC(CC1CCC1)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807944	0	38	-1.0	-59.12	323.53	4.10	-55.02
N#CC1(CS(=O)(=O)[N-]C(=O)CCCC2CCC2)CC1	REAL250004807945	0	38	-1.0	-57.95	328.12	4.38	-53.57
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250004807946	0	38	0.0	-49.87	311.80	3.24	-46.63
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250004807946	1	38	0.0	-62.61	318.02	3.08	-59.53
CC(CN1C=CN=C1)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807947	0	35	-1.0	-53.93	315.61	3.81	-50.12
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807948	0	38	-1.0	-55.64	319.23	3.65	-51.99
CCC(CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1)OC	REAL250004807949	0	35	-1.0	-58.87	305.49	1.95	-56.92
CCC(CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1)C1CCC1	REAL250004807950	0	41	-1.0	-58.47	336.79	4.59	-53.88
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC3CCC(C3)C2)CC1	REAL250004807951	0	39	-1.0	-53.59	298.75	4.12	-49.47
CC1(C)C(=O)CC1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807952	0	34	-1.0	-52.73	302.42	2.17	-50.56
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807953	0	35	-1.0	-60.44	309.28	3.53	-56.91
CCCC1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)OC=N1	REAL250004807954	0	34	-1.0	-59.78	312.59	-0.15	-59.93
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=N1	REAL250004807955	0	34	-1.0	-64.84	308.02	2.48	-62.36
CC12CC(C(=O)[N-]S(=O)(=O)CC3(C#N)CC3)(C1)CO2	REAL250004807956	0	34	-1.0	-57.85	303.10	1.18	-56.67
N#CC1(CS(=O)(=O)[N-]C(=O)C23CC(CO2)CCC3)CC1	REAL250004807957	0	37	-1.0	-61.98	309.17	1.89	-60.09
N#CC1(CS(=O)(=O)[N-]C(=O)C23CC(C2)CO3)CC1	REAL250004807958	0	31	-1.0	-61.15	281.06	0.70	-60.45
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)CC1	REAL250004807959	0	33	-1.0	-58.74	290.87	3.19	-55.55
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CC(=O)C2)CC1	REAL250004807960	0	31	-1.0	-58.63	287.54	1.90	-56.73
C#CCC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CCCC1	REAL250004807961	0	37	-1.0	-61.90	322.55	4.75	-57.15
N#CC1(CS(=O)(=O)[N-]C(=O)C2(N3C=NC=N3)CC2)CC1	REAL250004807962	0	32	-1.0	-53.17	298.32	4.02	-49.15
CCC1=CSC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807963	0	32	-1.0	-61.27	303.09	3.39	-57.88
CC(C)C1CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250004807964	0	38	-1.0	-59.83	325.45	4.00	-55.83
CC1=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=NNC1=O	REAL250004807965	0	31	-1.0	-54.01	295.03	-0.80	-54.81
N#CC1(CS(=O)(=O)[N-]C(=O)CC2=CN=CN=C2)CC1	REAL250004807966	0	30	-1.0	-57.10	286.54	1.75	-55.35
CC(C)(CC#N)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807967	0	32	-1.0	-51.04	294.35	2.16	-48.88
N#CC1(CS(=O)(=O)[N-]C(=O)C=CC2=CC=CC=C2)CC1	REAL250004807968	0	33	-1.0	-61.51	306.84	4.25	-57.26
CC12CC(C(=O)[N-]S(=O)(=O)CC3(C#N)CC3)(C1)OC2	REAL250004807969	0	34	-1.0	-61.10	302.81	1.23	-59.87
N#CC1(CS(=O)(=O)[N-]C(=O)C2(C3CC3)CCCO2)CC1	REAL250004807970	0	37	-1.0	-60.31	319.76	2.80	-57.51
CC1(F)CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250004807971	0	32	-1.0	-59.59	289.89	2.68	-56.91
CCSCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807972	0	29	-1.0	-59.13	281.42	2.08	-57.05
CN1C=NC=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1=O	REAL250004807973	0	31	-1.0	-73.28	292.68	1.99	-71.29
C=CCC(CC(C)C)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807974	0	41	-1.0	-58.26	343.31	5.12	-53.14
CC1CCC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)O1	REAL250004807975	0	33	-1.0	-63.91	294.23	2.03	-61.88
CC1OC2(C)CC1(C(=O)[N-]S(=O)(=O)CC1(C#N)CC1)C2	REAL250004807976	0	37	-1.0	-57.77	319.10	2.18	-55.59
N#CC1(CS(=O)(=O)[N-]C(=O)C23COC(C=CC2)C3)CC1	REAL250004807977	0	35	-1.0	-58.11	303.95	1.61	-56.50
N#CC1(CS(=O)(=O)[N-]C(=O)C23COC(C2)CCC3)CC1	REAL250004807979	0	37	-1.0	-58.38	308.66	1.71	-56.67
N#CC1(CS(=O)(=O)[N-]C(=O)C23CCC(CO2)C3)CC1	REAL250004807980	0	34	-1.0	-62.28	297.23	1.26	-61.02
CC12CCC(C(=O)[N-]S(=O)(=O)CC3(C#N)CC3)(CO1)C2	REAL250004807981	0	37	-1.0	-58.35	318.55	1.76	-56.59
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC3(CC3F)C2)CC1	REAL250004807982	0	33	-1.0	-59.46	302.35	3.49	-55.97
CC1(C)CC1(C#N)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807983	0	33	-1.0	-53.80	302.79	2.90	-50.90
N#CC1(CS(=O)(=O)[N-]C(=O)C[C@@H]2CC=CCC2)CC1	REAL250004807985	0	36	-1.0	-58.79	308.75	3.91	-54.88
CC1=CCC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CC1	REAL250004807986	0	36	-1.0	-58.89	311.50	3.81	-55.08
CC[C@H](CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1)C(C)C	REAL250004807987	0	40	-1.0	-57.58	320.19	3.61	-53.97
CC1=C(CC(=O)[N-]S(=O)(=O)CC2(C#N)CC2)SC=C1	REAL250004807988	0	32	-1.0	-58.50	306.30	3.43	-55.07
N#CC1(CS(=O)(=O)[N-]C(=O)CC23CC(C2)C3)CC1	REAL250004807989	0	33	-1.0	-59.52	290.68	3.42	-56.10
CCC(C(=O)[N-]S(=O)(=O)CC1(C#N)CC1)N1C=NC=N1	REAL250004807990	0	34	-1.0	-53.66	308.82	3.54	-50.12
C#CCC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CCOC1	REAL250004807991	0	35	-1.0	-58.56	312.58	2.12	-56.44
N#CC1(CS(=O)(=O)[N-]C(=O)C=CC2CCCO2)CC1	REAL250004807992	0	34	-1.0	-62.13	307.06	1.62	-60.51
CCC=CC=CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807993	0	33	-1.0	-60.42	306.76	3.56	-56.86
CCN1C(=O)CCC1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807994	0	36	-1.0	-59.29	315.58	2.02	-57.27
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CC=CC2)CC1	REAL250004807995	0	33	-1.0	-58.67	292.95	3.27	-55.40
N#CC1(CS(=O)(=O)[N-]C(=O)CCCCCF)CC1	REAL250004807996	0	34	-1.0	-58.83	307.98	3.22	-55.61
CCN1N=NC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=C1C	REAL250004807997	0	34	-1.0	-62.38	312.31	0.70	-61.68
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC(=O)CO2)CC1	REAL250004807998	0	29	-1.0	-58.28	275.99	0.29	-57.99
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807999	0	30	-1.0	-61.22	287.77	0.17	-61.05
CN1N=NC=C1CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004808000	0	31	-1.0	-59.87	291.28	0.06	-59.81
N#CC1(CS(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](F)C3)CC1	REAL250004808001	0	30	-1.0	-63.49	282.48	2.84	-60.65
N#CC1(CS(=O)(=O)[N-]C(=O)C2=NC=C(F)C=N2)CC1	REAL250004808002	0	27	-1.0	-61.71	272.43	0.52	-61.19
CC1=NN(CC(=O)[N-]S(=O)(=O)CC2(C#N)CC2)N=N1	REAL250004808003	0	30	-1.0	-61.13	289.21	-0.21	-61.34
CCN1N=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C=C1C	REAL250004808004	0	35	-1.0	-69.72	319.54	2.16	-67.56
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CC3CC3C2)CC1	REAL250004808005	0	36	-1.0	-58.82	310.43	4.11	-54.71
CCCN1C=CC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004808006	0	36	-1.0	-65.25	321.05	4.72	-60.53
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CCCOC2)CC1	REAL250004808007	0	31	-1.0	-60.41	281.59	0.95	-59.46
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CC3(CCC3)C2)CC1	REAL250004808008	0	39	-1.0	-59.15	333.69	4.67	-54.48
CN1C=C(OCC(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C=N1	REAL250004808009	0	33	-1.0	-62.61	310.62	1.30	-61.31
C=CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CCC1	REAL250004808010	0	33	-1.0	-60.95	291.94	3.35	-57.60
N#CC1(CS(=O)(=O)[N-]C(=O)C23CCC(C2)OC3)CC1	REAL250004808011	0	34	-1.0	-58.64	297.05	1.16	-57.48
CC(C)[C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004808012	0	41	-1.0	-60.24	334.28	4.28	-55.96
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CC3(C#N)CC3)C[C@H]12	REAL250004808013	0	33	-1.0	-61.54	295.53	3.36	-58.18
N#CC1(CS(=O)(=O)[N-]C(=O)C=CC2=CC=NC=C2)CC1	REAL250004808014	0	32	-1.0	-59.30	301.88	2.52	-56.78
N#CC1(CS(=O)(=O)[N-]C(=O)C2COC(=O)O2)CC1	REAL250004808015	0	27	-1.0	-60.36	265.51	1.07	-59.29
CC(C(=O)[N-]S(=O)(=O)CC1(C#N)CC1)C1CCOC1	REAL250004808016	0	36	-1.0	-56.86	308.37	1.29	-55.57
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)CC1	REAL250004808017	0	33	-1.0	-59.73	289.89	3.28	-56.45
CC1=CC=NC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=C1	REAL250004808018	0	31	-1.0	-65.69	291.86	1.94	-63.75
CC1CCOC1CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004808019	0	36	-1.0	-63.79	307.34	2.15	-61.64
CC1=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=NN1C	REAL250004808020	0	32	-1.0	-69.56	297.72	1.29	-68.27
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)CC1(C#N)CC1)C2	REAL250004808021	0	37	-1.0	-59.18	326.01	4.41	-54.77
N#CC1(CS(=O)(=O)[N-]C(=O)CC23CCC(CC2)C3)CC1	REAL250004808022	0	39	-1.0	-59.61	320.35	4.27	-55.34
CCCOCCCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004808023	0	38	-1.0	-59.36	335.41	2.36	-57.00
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CC3(C#N)CC3)C[C@@H]12	REAL250004808024	0	34	-1.0	-65.91	309.28	1.73	-64.18
N#CC1(CS(=O)(=O)[N-]C(=O)C2=C(C3CC3)C=CO2)CC1	REAL250004808025	0	33	-1.0	-64.81	304.64	3.17	-61.64
CC1(CC(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CCCO1	REAL250004808026	0	36	-1.0	-62.73	308.05	2.40	-60.33
N#CC1(CS(=O)(=O)[N-]C(=O)C2C3C4CC2C(=O)C43)CC1	REAL250004808027	0	33	-1.0	-68.28	298.46	2.83	-65.45
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CC3(CC3)C2)CC1	REAL250004808028	0	36	-1.0	-58.88	317.18	4.21	-54.67
CC1=NN(C)C(CC(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=C1	REAL250004808029	0	35	-1.0	-60.63	319.08	1.84	-58.79
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004808030	0	40	-1.0	-58.92	332.28	3.99	-54.93
CC1(C)CC2(CC2C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250004808031	0	39	-1.0	-61.00	335.31	4.56	-56.44
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCCC23CCC3)CC1	REAL250004808032	0	39	-1.0	-61.70	324.22	4.26	-57.44
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)CC1	REAL250004808033	0	26	-1.0	-57.39	260.42	1.69	-55.70
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)CC1	REAL250004808034	0	26	-1.0	-58.15	258.92	1.73	-56.42
CC12CC(CC(=O)[N-]S(=O)(=O)CC3(C#N)CC3)(C1)CO2	REAL250004808035	0	37	-1.0	-60.45	319.58	1.91	-58.54
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CC3(C#N)CC3)C[C@@H]12	REAL250004808036	0	33	-1.0	-62.28	296.82	3.40	-58.88
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)O2)CC1	REAL250004808037	0	29	-1.0	-65.77	275.27	1.98	-63.79
N#CC1(CS(=O)(=O)[N-]C(=O)C(F)C2CCC2)CC1	REAL250004808038	0	32	-1.0	-57.46	286.98	2.78	-54.68
N#CC1(CS(=O)(=O)[N-]C(=O)C(F)C2CCOC2)CC1	REAL250004808039	0	33	-1.0	-55.15	294.58	0.79	-54.36
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC3(CCC3)CO2)CC1	REAL250004808040	0	37	-1.0	-64.06	319.65	2.98	-61.08
N#CC1(CS(=O)(=O)[N-]C(=O)C23CC(C2)OC3)CC1	REAL250004808041	0	31	-1.0	-57.61	281.18	0.55	-57.06
COC1=CN=NC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=C1	REAL250004808042	0	31	-1.0	-61.79	295.18	-0.56	-62.35
C[C@H]1C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)[C@H]1C	REAL250004808043	0	32	-1.0	-58.81	280.14	2.86	-55.95
CC(F)(F)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004808044	0	32	-1.0	-57.96	300.88	3.09	-54.87
CC1CC(=O)NCC1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004808045	0	36	-1.0	-55.46	314.26	-0.21	-55.67
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004808046	0	33	-1.0	-61.22	289.17	0.68	-60.54
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCCCC(=O)C2)CC1	REAL250004808047	0	37	-1.0	-57.35	313.24	2.89	-54.46
COC1(C#N)CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250004808048	0	34	-1.0	-56.80	314.53	1.12	-55.68
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCC3(CCC3)O2)CC1	REAL250004808049	0	37	-1.0	-64.94	321.08	3.23	-61.71
CC1CCCC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CC1	REAL250004808050	0	41	-1.0	-59.03	329.58	4.33	-54.70
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=C3CCC3=C2)CC1	REAL250004808051	0	33	-1.0	-65.87	302.06	4.51	-61.36
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C(F)F)CC1	REAL250004808052	0	29	-1.0	-57.68	274.43	2.45	-55.23
N#CC1(CS(=O)(=O)[N-]C(=O)C2(C#N)CC(=O)C2)CC1	REAL250004808053	0	29	-1.0	-50.47	285.72	1.29	-49.18
CC12CC(C(=O)[N-]S(=O)(=O)CC3(C#N)CC3)(C1)CCO2	REAL250004808054	0	37	-1.0	-59.25	315.48	1.88	-57.37
CC(C)(C#N)CCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004808055	0	35	-1.0	-59.92	312.90	2.83	-57.09
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CCC(=O)C2)CC1	REAL250004808056	0	34	-1.0	-59.76	303.40	2.46	-57.30
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC(C3CCC3)C2)CC1	REAL250004808057	0	39	-1.0	-61.05	331.92	4.70	-56.35
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C=CCCC1	REAL250004808058	0	36	-1.0	-59.14	307.16	3.63	-55.51
N#CC1(CS(=O)(=O)[N-]C(=O)C2(C3CCC3)CC2)CC1	REAL250004808059	0	36	-1.0	-62.07	309.54	4.03	-58.04
CC(C)(F)CCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004808060	0	34	-1.0	-57.14	302.42	2.85	-54.29
CCC1=C(C)C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=NO1	REAL250004808061	0	34	-1.0	-62.80	312.03	2.51	-60.29
N#CC1(CS(=O)(=O)[N-]C(=O)CN2C=NC=N2)CC1	REAL250004808062	0	28	-1.0	-64.04	271.87	2.61	-61.43
COCC(C)(O)CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004808063	0	36	-1.0	-54.96	313.92	-0.47	-55.43
CCC1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C=CS1	REAL250004808064	0	32	-1.0	-60.99	304.08	3.51	-57.48
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250004808065	0	38	0.0	-65.82	322.09	3.20	-62.62
CC(C)(F)C(C)(F)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004808066	0	34	-1.0	-58.95	301.06	2.56	-56.39
N#CC1(CS(=O)(=O)[N-]C(=O)C2(C#N)CC3CC3C2)CC1	REAL250004808067	0	34	-1.0	-53.95	304.19	3.16	-50.79
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004808069	0	28	-1.0	-60.88	270.27	2.66	-58.22
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)CC1	REAL250004808070	0	27	-1.0	-57.76	261.86	-2.53	-60.29
CC1(C)NC(=O)CC1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004808071	0	36	-1.0	-55.78	315.11	-0.45	-56.23
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2NC(=O)[C@H]3CC[C@H]32)CC1	REAL250004808072	0	34	-1.0	-60.60	304.90	-0.17	-60.77
N#CC1(CS(=O)(=O)[N-]C(=O)C2=COC(Cl)=C2)CC1	REAL250004808073	0	26	-1.0	-58.23	274.33	1.68	-56.55
N#CC1(CS(=O)(=O)[N-]C(=O)C2C3C4CC2CC43)CC1	REAL250004808074	0	34	-1.0	-61.67	294.47	3.69	-57.98
N#CC1(CS(=O)(=O)[N-]C(=O)C=CC2CCC2)CC1	REAL250004808075	0	33	-1.0	-60.52	298.89	3.47	-57.05
CC1=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=CN1C	REAL250004808076	0	33	-1.0	-70.96	302.90	3.15	-67.81
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250004808077	0	41	0.0	-60.04	335.68	3.74	-56.30
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250004808077	1	41	0.0	-60.04	335.68	3.74	-56.30
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)O1	REAL250004808078	0	28	-1.0	-59.59	273.65	-1.49	-61.08
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1CCOCC1	REAL250004808079	0	34	-1.0	-51.25	296.30	0.44	-50.81
O=C(CC1CCCCC1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808080	0	39	-1.0	-50.78	322.93	3.54	-47.24
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1CC2CCC1C2	REAL250004808081	0	37	-1.0	-53.27	305.43	3.04	-50.23
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1=CC=C(F)C=C1	REAL250004808082	0	30	-1.0	-49.59	287.11	2.77	-46.82
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1=CC=CN=C1	REAL250004808083	0	29	-1.0	-52.15	275.68	0.94	-51.21
O=C(CC1=CC=CS1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808084	0	30	-1.0	-49.86	293.31	2.40	-47.46
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1=CC=CO1	REAL250004808085	0	27	-1.0	-54.54	263.13	0.61	-53.93
CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)SC=C1	REAL250004808086	0	30	-1.0	-52.87	288.80	2.27	-50.60
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)S1	REAL250004808087	0	30	-1.0	-54.18	293.70	2.43	-51.75
O=C(C=CC1=CC=CO1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808088	0	31	-1.0	-54.09	295.65	1.98	-52.11
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1=CC=CC=C1F	REAL250004808089	0	30	-1.0	-59.31	285.26	2.76	-56.55
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1=CC=CC=C1	REAL250004808090	0	30	-1.0	-55.21	280.71	2.70	-52.51
CC(C)CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808091	0	32	-1.0	-49.43	281.30	1.64	-47.79
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1CCCCC1	REAL250004808092	0	36	-1.0	-51.46	305.25	2.86	-48.60
CCCCCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808093	0	35	-1.0	-49.84	307.57	2.63	-47.21
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1=CSC=C1	REAL250004808094	0	27	-1.0	-54.29	271.88	1.58	-52.71
CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C=CO1	REAL250004808095	0	30	-1.0	-53.52	281.45	1.36	-52.16
O=C(CC1C=CCC1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808096	0	34	-1.0	-51.90	298.44	2.81	-49.09
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1=COC=C1	REAL250004808097	0	27	-1.0	-55.34	263.45	0.61	-54.73
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1CCC1	REAL250004808098	0	30	-1.0	-51.32	269.81	1.59	-49.73
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1CCCC1	REAL250004808099	0	33	-1.0	-51.40	286.14	2.18	-49.22
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808100	0	33	-1.0	-53.92	296.73	3.32	-50.60
O=C(CCC1CCCC1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808101	0	39	-1.0	-50.34	328.78	3.69	-46.65
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1=CC=CC(F)=C1	REAL250004808102	0	30	-1.0	-53.40	287.12	2.77	-50.63
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1=CC=CS1	REAL250004808103	0	27	-1.0	-53.41	271.90	1.63	-51.78
CC(C)(C)CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808104	0	35	-1.0	-48.24	296.27	2.10	-46.14
CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C=NN1C	REAL250004808105	0	33	-1.0	-54.17	300.63	0.85	-53.32
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)=N1	REAL250004808106	0	32	-1.0	-58.24	298.15	1.42	-56.82
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)=C1	REAL250004808107	0	33	-1.0	-55.98	302.11	3.37	-52.61
CCOCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808108	0	30	-1.0	-52.74	277.65	0.53	-52.21
CC(C)=CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808109	0	30	-1.0	-51.91	272.23	1.56	-50.35
CC(C)CCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808110	0	35	-1.0	-50.03	303.64	2.37	-47.66
CN1C=C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C=N1	REAL250004808111	0	30	-1.0	-53.73	285.11	0.40	-53.33
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1CC=CCC1	REAL250004808112	0	34	-1.0	-50.88	297.08	2.74	-48.14
CC1=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)=C(C)O1	REAL250004808113	0	33	-1.0	-53.91	303.36	2.19	-51.72
N#CCSCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808114	0	28	-1.0	-53.10	286.95	1.37	-51.73
CN1C=CC=C1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808115	0	31	-1.0	-55.86	284.79	2.56	-53.30
COC(=O)NCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808116	0	31	-1.0	-46.48	292.57	-2.60	-49.08
CSC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808117	0	30	-1.0	-52.27	284.69	1.31	-50.96
CCSCCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808118	0	33	-1.0	-47.95	309.28	2.43	-45.52
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)O1	REAL250004808119	0	33	-1.0	-54.85	306.53	2.22	-52.63
CCC1=NNC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)=C1	REAL250004808120	0	33	-1.0	-49.08	305.23	0.33	-48.75
O=C(CCC1CCCO1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808121	0	37	-1.0	-51.97	320.99	1.40	-50.57
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1COCCO1	REAL250004808122	0	32	-1.0	-51.95	288.20	-0.42	-52.37
CC(F)(F)CCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808123	0	32	-1.0	-48.15	297.19	1.99	-46.16
COCCCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808124	0	33	-1.0	-51.62	298.25	0.14	-51.48
CCOC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808125	0	33	-1.0	-53.42	297.87	1.23	-52.19
CCOCCCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808126	0	36	-1.0	-51.61	320.10	1.11	-50.50
CC(C)OCCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808127	0	36	-1.0	-48.40	318.88	1.09	-47.31
CC1=CNC=C1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808128	0	31	-1.0	-59.75	286.06	1.16	-58.59
O=C(COCC1CC1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808129	0	34	-1.0	-53.25	309.32	2.11	-51.14
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C=C1	REAL250004808130	0	33	-1.0	-55.43	302.11	3.38	-52.05
O=C(CC1CCCC1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808131	0	36	-1.0	-50.71	306.27	2.90	-47.81
O=C(CC1=CSC=C1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808132	0	30	-1.0	-49.50	293.07	2.23	-47.27
CC1CC1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808133	0	30	-1.0	-52.00	274.97	1.77	-50.23
CCCCC(CC)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808134	0	41	-1.0	-49.90	340.60	4.42	-45.48
CCC(CC)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808135	0	35	-1.0	-50.02	297.88	2.84	-47.18
CCCCCCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808136	0	38	-1.0	-49.71	329.07	3.42	-46.29
CC(=O)NCCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808137	0	33	-1.0	-57.38	303.89	-1.38	-58.76
O=C(CC1CCCO1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808138	0	34	-1.0	-55.89	299.18	1.32	-54.57
CCOC1CC1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808139	0	34	-1.0	-49.81	309.16	0.99	-48.82
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808140	0	31	-1.0	-46.37	287.11	1.30	-45.07
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808141	0	33	-1.0	-48.52	302.31	-1.17	-49.69
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)O1	REAL250004808142	0	30	-1.0	-55.05	285.04	1.43	-53.62
C=CCSCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808143	0	31	-1.0	-51.17	300.41	2.19	-48.98
CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)OC=C1	REAL250004808144	0	30	-1.0	-54.60	281.02	1.25	-53.35
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)N1C	REAL250004808145	0	34	-1.0	-56.29	304.94	3.06	-53.23
O=C(CCC1=CC=CO1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808146	0	33	-1.0	-50.06	305.23	2.21	-47.85
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808147	0	32	-1.0	-49.59	301.81	1.47	-48.12
O=C(COC1CCCC1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808148	0	37	-1.0	-53.59	322.34	2.60	-50.99
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808149	0	36	-1.0	-48.21	322.60	-0.36	-48.57
O=C(CCN1C=CC=N1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808150	0	33	-1.0	-49.53	305.48	1.26	-48.27
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808151	0	33	-1.0	-58.39	300.11	0.36	-58.03
CC(C)SCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808152	0	33	-1.0	-51.58	305.87	2.26	-49.32
CSCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808153	0	27	-1.0	-51.13	266.14	0.74	-50.39
CCC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808154	0	32	-1.0	-50.56	281.75	1.61	-48.95
CSCCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808155	0	30	-1.0	-47.83	287.81	1.55	-46.28
CC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808156	0	32	-1.0	-50.88	283.50	1.51	-49.37
CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808157	0	32	-1.0	-49.93	286.07	1.85	-48.08
CCCCCCCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808158	0	41	-1.0	-49.64	350.57	4.20	-45.44
O=C(CC1CC1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808159	0	30	-1.0	-50.35	274.01	1.84	-48.51
CCCSCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808160	0	33	-1.0	-50.97	309.10	2.43	-48.54
CC(=CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1)C1CC1	REAL250004808161	0	34	-1.0	-52.05	300.00	3.00	-49.05
O=C(C=C1CCCC1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808162	0	34	-1.0	-53.68	298.51	2.87	-50.81
COC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808163	0	30	-1.0	-52.96	276.02	0.27	-52.69
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)=C1	REAL250004808164	0	33	-1.0	-50.98	301.58	1.44	-49.54
CCOC(CC)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808165	0	36	-1.0	-52.49	318.90	2.09	-50.40
CCCC(C)=CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808166	0	36	-1.0	-51.37	315.74	3.11	-48.26
CS(=O)(=O)CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808167	0	29	-1.0	-65.56	284.60	-2.59	-68.15
CC(OCC1CC1)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808168	0	37	-1.0	-54.05	329.54	2.80	-51.25
COC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808169	0	30	-1.0	-52.96	276.02	0.27	-52.69
CC(CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1)C1CC1	REAL250004808170	0	36	-1.0	-49.66	310.97	3.09	-46.57
CC(C)OCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808171	0	33	-1.0	-53.04	297.92	1.26	-51.78
C=CCCOCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808172	0	34	-1.0	-52.32	311.96	1.89	-50.43
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1CNC(=O)C1	REAL250004808173	0	31	-1.0	-47.02	283.61	-2.12	-49.14
CCCOCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808174	0	33	-1.0	-52.62	299.15	1.33	-51.29
COCCCCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808175	0	36	-1.0	-49.41	319.74	0.92	-48.49
C=CCCOC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808176	0	37	-1.0	-53.25	332.18	2.58	-50.67
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)S1	REAL250004808177	0	29	-1.0	-52.54	288.80	0.48	-52.06
CCC(OC)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808178	0	33	-1.0	-51.73	297.35	1.09	-50.64
CN1N=CC=C1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808179	0	30	-1.0	-50.08	279.64	0.87	-49.21
CN1C=C(CC(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C=N1	REAL250004808180	0	33	-1.0	-53.33	305.90	1.08	-52.25
CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808181	0	35	-1.0	-51.66	297.73	2.00	-49.66
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1CCCCCC1	REAL250004808182	0	39	-1.0	-51.46	316.32	3.35	-48.11
COC(C)CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808183	0	33	-1.0	-51.82	295.89	0.85	-50.97
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CCOCC1	REAL250004808184	0	37	-1.0	-50.17	310.10	0.81	-49.36
CCCC(C)CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808185	0	38	-1.0	-49.45	321.03	3.06	-46.39
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808186	0	41	-1.0	-49.57	338.18	3.57	-46.00
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1CCCOC1	REAL250004808187	0	34	-1.0	-49.11	296.26	0.46	-48.65
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1=CSC=N1	REAL250004808188	0	26	-1.0	-56.79	266.42	-0.47	-57.26
CCC=C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808189	0	33	-1.0	-53.34	294.08	2.50	-50.84
CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)N=CO1	REAL250004808190	0	29	-1.0	-55.26	275.95	-2.09	-57.35
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CCCC1	REAL250004808191	0	36	-1.0	-52.49	305.45	2.70	-49.79
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1=COC=N1	REAL250004808192	0	26	-1.0	-55.30	257.96	-2.87	-58.17
O=C(CC1=CCCCC1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808193	0	37	-1.0	-51.09	318.97	3.51	-47.58
CC(C)(C)CCCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808194	0	41	-1.0	-50.15	341.30	3.54	-46.61
CCC(CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1)C(C)C	REAL250004808195	0	41	-1.0	-50.82	330.62	3.25	-47.57
COCC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808196	0	33	-1.0	-48.27	296.46	0.07	-48.20
C=CCOCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808197	0	31	-1.0	-52.97	290.55	1.10	-51.87
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808198	0	33	-1.0	-55.06	303.25	0.97	-54.09
CCN1C=C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C=N1	REAL250004808199	0	33	-1.0	-53.62	306.63	1.28	-52.34
CCCCOCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808200	0	36	-1.0	-52.51	320.65	2.11	-50.40
O=C(CC1CCOCC1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808201	0	37	-1.0	-49.41	313.98	1.14	-48.27
CSCC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808202	0	33	-1.0	-48.25	306.22	2.10	-46.15
C=CCCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808203	0	30	-1.0	-49.61	277.39	1.63	-47.98
CC1CCCC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1	REAL250004808204	0	39	-1.0	-51.74	326.08	3.46	-48.28
O=C(CCC1CC1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808205	0	33	-1.0	-50.02	296.19	2.64	-47.38
CC(C)C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808206	0	35	-1.0	-49.88	297.64	2.13	-47.75
CC(C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1)C(C)(C)C	REAL250004808207	0	38	-1.0	-48.88	309.54	2.45	-46.43
COC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808208	0	33	-1.0	-54.36	289.52	0.72	-53.64
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1CC2CCC1O2	REAL250004808209	0	35	-1.0	-48.33	296.49	0.60	-47.73
CCCC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808210	0	35	-1.0	-50.84	303.25	2.36	-48.48
CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)N=NN1C	REAL250004808211	0	32	-1.0	-56.04	295.73	-0.64	-56.68
CC(C)(C)CCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808212	0	38	-1.0	-50.29	319.81	2.76	-47.53
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1CC=CC1	REAL250004808213	0	31	-1.0	-50.36	278.58	2.09	-48.27
CCC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)N=CO1	REAL250004808214	0	32	-1.0	-55.60	297.44	-1.31	-56.91
O=C(CC1CCOC1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808215	0	34	-1.0	-49.97	297.29	0.34	-49.63
CC1CCC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CC1	REAL250004808216	0	39	-1.0	-51.70	319.56	3.27	-48.43
CC(C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1)C1=CC=CO1	REAL250004808217	0	33	-1.0	-53.65	303.92	2.50	-51.15
O=C(CC1CCC1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808218	0	33	-1.0	-50.66	290.99	2.37	-48.29
CCC(C)(C)CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808219	0	38	-1.0	-48.35	310.49	2.59	-45.76
CCC=CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808220	0	30	-1.0	-52.27	277.75	1.68	-50.59
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808221	0	32	-1.0	-51.23	291.91	1.56	-49.67
CC(C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1)C1CCCC1	REAL250004808222	0	39	-1.0	-51.43	324.50	3.45	-47.98
CCC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CC1	REAL250004808223	0	33	-1.0	-53.05	296.03	2.28	-50.77
CC1=CSC=C1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808224	0	30	-1.0	-53.09	288.77	2.21	-50.88
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)O1	REAL250004808225	0	33	-1.0	-55.47	302.93	2.08	-53.39
O=C(CCC1CCC1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808226	0	36	-1.0	-50.20	312.80	3.15	-47.05
C=CCOCCCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808227	0	37	-1.0	-51.75	333.00	1.68	-50.07
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1=COCC1	REAL250004808228	0	29	-1.0	-52.57	270.83	0.17	-52.40
O=C(CCC(F)(F)F)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808229	0	29	-1.0	-44.82	282.71	1.47	-43.35
CC(C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1)C1CC1	REAL250004808230	0	33	-1.0	-51.14	292.92	2.40	-48.74
O=C(CCC1=COC=C1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808231	0	33	-1.0	-51.05	305.22	2.05	-49.00
CC(C)CC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808232	0	41	-1.0	-50.23	331.19	3.36	-46.87
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808233	0	32	-1.0	-56.86	292.58	1.43	-55.43
CCC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CCC1	REAL250004808234	0	36	-1.0	-53.37	308.70	2.74	-50.63
CC1(C)C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1(C)C	REAL250004808235	0	39	-1.0	-51.72	325.29	3.90	-47.82
CCOCCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808236	0	33	-1.0	-48.05	298.60	0.34	-47.71
O=C(CCC1CCOC1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808237	0	37	-1.0	-51.19	318.53	1.09	-50.10
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CCC1	REAL250004808238	0	33	-1.0	-52.35	288.33	2.14	-50.21
C=CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808239	0	33	-1.0	-49.84	298.88	2.42	-47.42
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1CC12CCCC2	REAL250004808240	0	37	-1.0	-52.77	316.09	3.56	-49.21
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1CC(F)(F)C1	REAL250004808241	0	30	-1.0	-45.98	283.04	1.76	-44.22
CCCC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CC1	REAL250004808242	0	36	-1.0	-53.53	317.41	3.05	-50.48
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808243	0	41	-1.0	-53.15	329.60	2.95	-50.20
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1=CCCC1	REAL250004808244	0	31	-1.0	-54.03	281.11	2.22	-51.81
CN1C=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)=C1	REAL250004808245	0	31	-1.0	-59.59	289.88	2.23	-57.36
O=C(C=C1CCC1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808246	0	31	-1.0	-53.71	282.24	2.30	-51.41
O=C(CC1CCCCO1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808247	0	37	-1.0	-54.14	317.19	2.17	-51.97
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CCCO1	REAL250004808248	0	34	-1.0	-53.44	297.79	0.47	-52.97
CCC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)COC1	REAL250004808249	0	34	-1.0	-52.09	298.28	0.21	-51.88
COCC(C)CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808250	0	36	-1.0	-50.78	314.24	0.75	-50.03
O=C(CC1=CC=CN=C1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808251	0	32	-1.0	-50.97	297.92	1.51	-49.46
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1CCNC(=O)C1	REAL250004808252	0	34	-1.0	-50.49	302.09	-1.14	-51.63
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808253	0	32	-1.0	-51.51	291.96	1.51	-50.00
CCC1(C)CC1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808254	0	36	-1.0	-52.27	307.26	2.84	-49.43
CC=C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808255	0	30	-1.0	-53.37	273.50	1.68	-51.69
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1CC12CCC2	REAL250004808256	0	34	-1.0	-52.58	300.90	3.01	-49.57
CCC(CC)CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808257	0	38	-1.0	-50.18	317.56	2.90	-47.28
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1=CN=CC(F)=C1	REAL250004808258	0	29	-1.0	-47.84	282.10	0.99	-46.85
CCCC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CCC1	REAL250004808259	0	39	-1.0	-53.76	327.69	3.40	-50.36
CCC(=CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1)CC	REAL250004808260	0	36	-1.0	-51.25	312.84	3.03	-48.22
CC1=CN=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)=C1	REAL250004808261	0	32	-1.0	-52.42	297.13	1.56	-50.86
CC1CCC(CC(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1	REAL250004808262	0	39	-1.0	-50.50	326.82	3.53	-46.97
CC1CCC(=CC(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1	REAL250004808263	0	37	-1.0	-52.94	318.39	3.51	-49.43
CC(C)C1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CC1	REAL250004808264	0	36	-1.0	-53.54	308.92	2.66	-50.88
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1CCSC1	REAL250004808265	0	31	-1.0	-46.74	287.86	1.88	-44.86
O=C(CCC1=NN=CN1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808266	0	32	-1.0	-55.70	299.09	1.11	-54.59
O=C(CCC1=NNC=N1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808266	1	32	-1.0	-55.70	299.09	1.11	-54.59
CC1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1	REAL250004808267	0	33	-1.0	-51.64	290.80	2.24	-49.40
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CC1	REAL250004808268	0	30	-1.0	-52.03	273.29	1.77	-50.26
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)=C1	REAL250004808269	0	33	-1.0	-55.97	304.66	2.04	-53.93
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808270	0	37	-1.0	-49.78	327.27	3.82	-45.96
CSC=CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808271	0	28	-1.0	-51.08	278.73	1.22	-49.86
CCC1CCC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)O1	REAL250004808272	0	37	-1.0	-55.80	321.36	2.37	-53.43
CCC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CCCC1	REAL250004808273	0	39	-1.0	-51.26	318.77	4.01	-47.25
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C(C1CC1)C1CC1	REAL250004808274	0	37	-1.0	-51.16	324.90	3.90	-47.26
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808275	0	33	-1.0	-51.31	290.20	2.25	-49.06
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)N=C1	REAL250004808276	0	32	-1.0	-57.59	297.99	1.46	-56.13
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)O1	REAL250004808277	0	33	-1.0	-53.47	305.75	2.25	-51.22
CCCC(C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1)C(C)C	REAL250004808278	0	41	-1.0	-50.57	334.40	3.98	-46.59
CCCC(CCC)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808279	0	41	-1.0	-50.12	340.60	4.41	-45.71
COCC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808280	0	36	-1.0	-48.88	315.11	0.71	-48.17
O=C(CC1=CC=CO1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808281	0	30	-1.0	-52.28	283.84	1.42	-50.86
CSC(C)CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808282	0	33	-1.0	-52.04	303.63	2.09	-49.95
COCCC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CC1	REAL250004808283	0	37	-1.0	-52.22	329.65	1.34	-50.88
CCC(SC)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808284	0	33	-1.0	-48.73	304.97	2.18	-46.55
CC1(OCC(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CCC1	REAL250004808285	0	37	-1.0	-54.22	320.26	2.33	-51.89
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1CCCCO1	REAL250004808286	0	34	-1.0	-54.55	297.34	1.57	-52.98
CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CCC1	REAL250004808287	0	34	-1.0	-53.30	297.37	2.83	-50.47
CCC(C)OCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808288	0	36	-1.0	-53.42	318.69	2.07	-51.35
CC1(C)CC1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808289	0	33	-1.0	-51.21	290.19	2.25	-48.96
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C12CCC(CC1)C2	REAL250004808290	0	37	-1.0	-53.82	311.60	3.11	-50.71
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)COC1	REAL250004808291	0	31	-1.0	-53.31	280.06	-0.58	-53.89
CC1CCCC1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808292	0	36	-1.0	-52.22	305.91	2.84	-49.38
CC(C)(C)OCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808293	0	36	-1.0	-53.61	311.95	1.66	-51.95
C#CCCCCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808294	0	34	-1.0	-49.83	313.35	3.15	-46.68
COCC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CC1	REAL250004808295	0	34	-1.0	-54.93	304.15	1.52	-53.41
CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)OC=N1	REAL250004808296	0	29	-1.0	-51.68	275.80	-2.11	-53.79
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)O1	REAL250004808297	0	32	-1.0	-52.32	297.80	-1.37	-53.69
CC(Cl)(Cl)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808298	0	26	-1.0	-43.82	274.90	1.47	-42.35
CC(C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1)=C1CCCC1	REAL250004808299	0	37	-1.0	-54.65	316.41	3.65	-51.00
C#CCOCCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808300	0	32	-1.0	-48.81	304.39	0.89	-47.92
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808301	0	41	-1.0	-48.97	328.55	3.37	-45.60
CC1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CCO1	REAL250004808302	0	37	-1.0	-50.28	311.38	1.06	-49.22
CC1CCC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1	REAL250004808303	0	36	-1.0	-51.55	307.77	2.82	-48.73
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1=CC=[N+]([O-])C=C1	REAL250004808304	0	30	-1.0	-50.66	288.12	1.31	-49.35
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1=CN=CN=C1	REAL250004808305	0	28	-1.0	-47.39	270.62	0.73	-46.66
CCC(C)(CC)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808306	0	38	-1.0	-52.38	313.67	2.48	-49.90
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1CC12CCOC2	REAL250004808307	0	35	-1.0	-51.53	306.97	1.03	-50.50
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1=CCOCC1	REAL250004808308	0	32	-1.0	-52.88	287.78	0.49	-52.39
COC(=O)C1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CC1	REAL250004808309	0	33	-1.0	-50.17	306.14	2.02	-48.15
CC#CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808310	0	34	-1.0	-52.39	313.68	3.33	-49.06
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CCOC1	REAL250004808311	0	34	-1.0	-48.67	296.65	0.09	-48.58
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1C=CCCC1	REAL250004808312	0	34	-1.0	-51.42	296.71	2.75	-48.67
O=C(CN1CCOCC1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808313	0	36	-1.0	-49.97	309.57	-1.74	-51.71
COC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CCC1	REAL250004808314	0	34	-1.0	-50.91	297.68	0.53	-50.38
CC(=O)NCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808315	0	30	-1.0	-47.99	281.75	-2.01	-50.00
CC1=NSC=C1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808316	0	29	-1.0	-47.29	282.81	0.84	-46.45
CN1CCOCC1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808317	0	36	-1.0	-50.31	309.68	-2.02	-52.33
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CCCOC1	REAL250004808318	0	37	-1.0	-53.99	311.30	0.96	-53.03
C#CCCCCCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808319	0	37	-1.0	-51.44	334.85	3.93	-47.51
CC1(C)CCC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1	REAL250004808320	0	39	-1.0	-51.71	327.31	3.33	-48.38
COC(C)CCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808321	0	36	-1.0	-51.27	317.79	0.92	-50.35
CCC(C)C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808322	0	38	-1.0	-50.40	315.82	2.76	-47.64
CN1C(=O)CC[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808323	0	34	-1.0	-52.68	307.41	0.67	-52.01
C=CCC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CCC1	REAL250004808324	0	37	-1.0	-51.08	317.47	4.06	-47.02
COC1(CC(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CCC1	REAL250004808325	0	37	-1.0	-53.34	317.87	2.07	-51.27
CC1OCCCC1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808326	0	37	-1.0	-48.52	313.12	1.13	-47.39
C#CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808327	0	31	-1.0	-51.54	291.86	2.37	-49.17
CC1(CC(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CC1	REAL250004808328	0	33	-1.0	-49.89	294.01	2.31	-47.58
CCC(C)CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808329	0	35	-1.0	-49.65	299.53	2.30	-47.35
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CCCCC1	REAL250004808330	0	39	-1.0	-51.97	318.60	3.15	-48.82
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808331	0	30	-1.0	-52.02	274.97	1.77	-50.25
O=C(C=CC1=CC=CN1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808332	0	32	-1.0	-54.80	298.13	1.70	-53.10
CC(=O)N1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1	REAL250004808333	0	34	-1.0	-51.50	310.76	0.08	-51.42
CC1=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)=CO1	REAL250004808334	0	30	-1.0	-55.40	285.35	1.44	-53.96
O=C(CC1=NNC=C1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808335	0	30	-1.0	-57.84	282.15	-0.26	-58.10
CC(C)C1(C)CC1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808336	0	39	-1.0	-51.70	323.04	3.18	-48.52
CC1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CO1	REAL250004808337	0	34	-1.0	-51.03	298.25	0.42	-50.61
CC(C)C(F)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808338	0	32	-1.0	-47.99	285.55	1.67	-46.32
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808339	0	33	-1.0	-50.36	301.45	1.72	-48.64
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1=CCCCCC1	REAL250004808340	0	37	-1.0	-54.37	311.67	3.51	-50.86
O=C(CC1=COC=C1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808341	0	30	-1.0	-51.46	283.82	1.25	-50.21
O=C(CCN1C=CN=N1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808342	0	32	-1.0	-49.08	299.28	0.04	-49.04
COC(C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1)C(C)C	REAL250004808343	0	36	-1.0	-53.03	309.49	2.00	-51.03
CN1CCC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1=O	REAL250004808344	0	34	-1.0	-53.94	305.74	0.18	-53.76
CC1(C)CCCC1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808345	0	39	-1.0	-52.41	321.77	3.17	-49.24
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CNC(=O)C1	REAL250004808346	0	34	-1.0	-47.13	303.49	-1.66	-48.79
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1(F)CCCC1	REAL250004808347	0	33	-1.0	-50.29	293.05	2.21	-48.08
CCC1=NC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)=CO1	REAL250004808348	0	32	-1.0	-54.98	301.43	-1.37	-56.35
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808349	0	30	-1.0	-51.97	274.97	1.77	-50.20
O=C(CC1C=CCCC1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808350	0	37	-1.0	-52.25	315.23	3.42	-48.83
CC(=O)CCCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808351	0	34	-1.0	-59.07	309.28	1.77	-57.30
CC1CCCC1CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808352	0	39	-1.0	-51.02	327.16	3.50	-47.52
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1=CC=NC=N1	REAL250004808353	0	28	-1.0	-51.74	271.54	0.62	-51.12
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1CCC(F)C1	REAL250004808354	0	33	-1.0	-49.11	293.13	2.29	-46.82
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1(F)CCC1	REAL250004808355	0	30	-1.0	-49.85	276.22	1.63	-48.22
CCOCC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CC1	REAL250004808356	0	37	-1.0	-54.91	325.99	2.51	-52.40
CC1CC(C)C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)O1	REAL250004808357	0	37	-1.0	-55.85	314.62	2.47	-53.38
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808358	0	41	-1.0	-52.70	335.17	3.24	-49.46
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)[C@H]1C[C@@H]1C(F)F	REAL250004808359	0	30	-1.0	-48.56	286.25	1.99	-46.57
CCCCC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808360	0	38	-1.0	-50.71	324.75	3.14	-47.57
CN1N=NC=C1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808361	0	29	-1.0	-46.60	274.66	-0.54	-47.14
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1CCCOCC1	REAL250004808362	0	37	-1.0	-50.13	307.82	0.98	-49.15
COC(C)(C)CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808363	0	36	-1.0	-52.79	305.63	1.40	-51.39
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1=NC=CS1	REAL250004808364	0	26	-1.0	-53.03	267.15	-0.34	-53.37
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808365	0	33	-1.0	-42.06	295.55	1.72	-40.34
CCC(C)(OC)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808366	0	36	-1.0	-54.90	308.06	1.37	-53.53
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1)[NH+](C)C	REAL250004808367	0	40	-1.0	-48.63	324.34	0.67	-47.96
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1)N(C)C	REAL250004808367	1	40	-1.0	-48.63	324.34	0.67	-47.96
CCC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C=CO1	REAL250004808368	0	33	-1.0	-53.98	302.91	2.14	-51.84
O=C(CC1CCCOC1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808369	0	37	-1.0	-51.86	313.91	1.16	-50.70
CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C=CN1C	REAL250004808370	0	34	-1.0	-59.79	305.91	2.69	-57.10
CC1COCCC1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808371	0	37	-1.0	-49.00	306.70	0.78	-48.22
CC1=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)=NS1	REAL250004808372	0	29	-1.0	-55.54	287.64	0.87	-54.67
O=C(CCC(F)F)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808373	0	29	-1.0	-49.15	277.23	1.34	-47.81
CC=C(CC)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808374	0	33	-1.0	-53.57	294.49	2.38	-51.19
O=C(CC1OCCO1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808375	0	32	-1.0	-52.83	290.20	-0.26	-53.09
COC(C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1)C1CC1	REAL250004808376	0	34	-1.0	-53.08	308.19	1.83	-51.25
CC1=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)=CC=N1	REAL250004808377	0	32	-1.0	-51.45	297.48	1.54	-49.91
CC(C)(C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1)C(F)F	REAL250004808378	0	32	-1.0	-47.43	293.13	1.70	-45.73
COC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CCCC1	REAL250004808379	0	37	-1.0	-51.56	312.63	1.13	-50.43
O=C(C[C@H]1CCOC1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808380	0	34	-1.0	-50.19	298.02	0.41	-49.78
CSC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CC1	REAL250004808381	0	31	-1.0	-50.38	298.08	2.16	-48.22
CCC(C)CCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808382	0	38	-1.0	-49.98	321.87	3.02	-46.96
CCC1OCCC1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808383	0	37	-1.0	-51.51	314.61	1.07	-50.44
CN1C(=O)CCC1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808384	0	34	-1.0	-51.31	302.63	0.28	-51.03
CC1(C)CC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1	REAL250004808385	0	36	-1.0	-51.68	310.09	2.70	-48.98
CC1=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)=CS1	REAL250004808386	0	30	-1.0	-54.88	293.73	2.39	-52.49
CC1=COC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)=C1C	REAL250004808387	0	33	-1.0	-55.04	302.40	1.93	-53.11
O=C(COC(F)F)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808388	0	27	-1.0	-50.75	267.40	-0.08	-50.83
COCC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CCC1	REAL250004808389	0	37	-1.0	-54.66	319.61	1.73	-52.93
CN1N=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)=N1	REAL250004808390	0	29	-1.0	-52.88	279.45	-1.26	-54.14
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808391	0	33	-1.0	-55.74	307.30	2.05	-53.69
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CC=CCC1	REAL250004808392	0	37	-1.0	-50.98	313.47	3.10	-47.88
CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C=CS1	REAL250004808393	0	30	-1.0	-52.82	288.82	2.29	-50.53
O=C(CC1CCC2CC21)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808394	0	37	-1.0	-50.44	314.69	3.59	-46.85
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808395	0	33	-1.0	-52.24	296.37	2.53	-49.71
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1CC1(F)F	REAL250004808396	0	27	-1.0	-49.43	266.59	1.24	-48.19
CC(C)(C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1)C1CCC1	REAL250004808397	0	39	-1.0	-52.67	322.25	3.19	-49.48
O=C(CSC(F)F)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808398	0	27	-1.0	-49.07	279.29	1.14	-47.93
CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808399	0	39	-1.0	-52.31	335.29	3.83	-48.48
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808400	0	35	-1.0	-49.47	311.10	0.91	-48.56
CC(C)CCCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808401	0	38	-1.0	-50.00	325.14	3.14	-46.86
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1=NSC=C1	REAL250004808402	0	26	-1.0	-55.08	265.70	0.06	-55.02
CCC1CCCC1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808403	0	39	-1.0	-52.64	327.96	3.49	-49.15
C#CCOC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808404	0	32	-1.0	-55.44	303.66	1.77	-53.67
CCC(C)=CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808405	0	33	-1.0	-51.56	294.24	2.33	-49.23
O=C(C=CC1CCOC1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808406	0	35	-1.0	-53.17	312.76	1.00	-52.17
CC1CCCC1(C)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808407	0	39	-1.0	-52.48	319.89	3.54	-48.94
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808408	0	33	-1.0	-50.62	292.27	1.91	-48.71
O=C(CSC1CC1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808409	0	31	-1.0	-51.39	298.19	2.45	-48.94
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)[C@H]1C[C@@H]1C1CC1	REAL250004808410	0	34	-1.0	-52.49	307.27	3.34	-49.15
CCN1N=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)=N1	REAL250004808411	0	32	-1.0	-53.05	301.27	-0.42	-53.47
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808412	0	36	-1.0	-51.34	312.67	2.61	-48.73
CCC1CC1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808413	0	33	-1.0	-51.29	290.91	2.47	-48.82
CC(C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1)C(C)(F)F	REAL250004808414	0	32	-1.0	-55.78	291.18	1.73	-54.05
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808415	0	32	-1.0	-46.82	296.47	0.32	-46.50
N#CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808416	0	30	-1.0	-53.69	285.43	1.59	-52.10
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C(F)=C1CCCC1	REAL250004808417	0	34	-1.0	-51.15	304.53	2.95	-48.20
N#CC1(CC(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CC1	REAL250004808418	0	31	-1.0	-58.31	291.06	1.89	-56.42
CC1=CSC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)=C1	REAL250004808419	0	30	-1.0	-53.63	293.53	2.30	-51.33
CCCC(OC)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808420	0	36	-1.0	-51.85	318.84	1.87	-49.98
CN1C=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)=N1	REAL250004808421	0	30	-1.0	-61.10	284.57	0.37	-60.73
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808422	0	36	-1.0	-52.07	317.88	3.31	-48.76
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1=CN=CS1	REAL250004808423	0	26	-1.0	-51.83	266.86	-0.23	-52.06
COC(C)(C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1)C1CC1	REAL250004808424	0	37	-1.0	-55.08	312.87	2.42	-52.66
CC1=NC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)=C(C)O1	REAL250004808425	0	32	-1.0	-55.61	297.94	-1.35	-56.96
O=C(CCCC1CC1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808426	0	36	-1.0	-50.06	317.68	3.42	-46.64
CC(C)(CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1)C1CC1	REAL250004808427	0	39	-1.0	-48.15	319.97	3.36	-44.79
CC1CC1CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808428	0	33	-1.0	-50.65	295.39	2.52	-48.13
CN1C=C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)N=N1	REAL250004808429	0	29	-1.0	-55.21	280.06	-1.10	-56.31
CN1C=NC=C1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808430	0	30	-1.0	-54.00	279.84	2.23	-51.77
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808431	0	34	-1.0	-50.01	306.97	2.60	-47.41
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1(F)CCOC1	REAL250004808432	0	31	-1.0	-48.60	283.30	-0.39	-48.99
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1(CCF)CC1	REAL250004808433	0	33	-1.0	-50.01	302.57	2.42	-47.59
CC(C)(C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1)C1CC1	REAL250004808434	0	36	-1.0	-52.18	307.04	2.76	-49.42
CC1(CC(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CCCC1	REAL250004808435	0	39	-1.0	-49.57	320.78	3.33	-46.24
N#CCCCCCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808436	0	36	-1.0	-55.14	328.42	3.15	-51.99
CCOC1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1	REAL250004808437	0	37	-1.0	-54.03	325.09	1.53	-52.50
CC1CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CC1	REAL250004808438	0	37	-1.0	-53.80	317.29	3.52	-50.28
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)N=N1	REAL250004808439	0	31	-1.0	-55.85	293.23	0.31	-55.54
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004808440	0	35	-1.0	-55.80	301.26	0.75	-55.05
CC(C)CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808441	0	41	-1.0	-49.63	346.63	3.92	-45.71
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CCCCO1	REAL250004808442	0	37	-1.0	-50.92	310.73	1.21	-49.71
CC(C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1)C1CCC1	REAL250004808443	0	36	-1.0	-51.45	310.27	2.92	-48.53
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808444	0	33	-1.0	-61.26	303.02	1.02	-60.24
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808445	0	41	-1.0	-51.18	337.95	3.55	-47.63
CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)N(C)N=C1	REAL250004808446	0	33	-1.0	-50.26	298.02	1.52	-48.74
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004808447	0	29	-1.0	-46.44	282.55	1.45	-44.99
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1CC2C=CC1C2	REAL250004808448	0	35	-1.0	-52.22	299.82	3.05	-49.17
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1CCC2CC2C1	REAL250004808449	0	37	-1.0	-51.36	312.37	3.49	-47.87
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1CC12CC2	REAL250004808450	0	31	-1.0	-52.45	286.04	2.56	-49.89
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CC1(F)F	REAL250004808451	0	30	-1.0	-51.03	284.20	1.95	-49.08
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C(F)=C1CCC1	REAL250004808452	0	31	-1.0	-51.61	288.55	2.37	-49.24
CC1CCCCC1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808453	0	39	-1.0	-50.10	314.93	3.18	-46.92
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CC1F	REAL250004808454	0	30	-1.0	-47.72	279.50	1.85	-45.87
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808455	0	36	-1.0	-50.00	308.61	2.44	-47.56
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1CC2(CCC2)C1	REAL250004808456	0	37	-1.0	-51.71	318.66	3.44	-48.27
CCN1C=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)=N1	REAL250004808457	0	33	-1.0	-61.40	305.88	1.23	-60.17
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1(F)CC1	REAL250004808458	0	27	-1.0	-49.50	260.26	1.15	-48.35
O=C(C=CC1CCCC1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808459	0	37	-1.0	-52.61	321.98	3.58	-49.03
COC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CC1	REAL250004808460	0	31	-1.0	-50.02	283.69	0.33	-49.69
COC1=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=CC=C1C	REAL250004812685	0	35	-1.0	-57.75	317.85	2.80	-54.95
COC1=CC=C(C(=O)[N-]S(=O)(=O)CCCC#N)C=N1	REAL250004812686	0	31	-1.0	-52.25	295.42	-0.51	-52.76
CC(=O)C1=CN(C)C(C(=O)[N-]S(=O)(=O)CCCC#N)=C1	REAL250004812687	0	34	-1.0	-55.46	315.29	3.07	-52.39
N#CCCCS(=O)(=O)[N-]C(=O)C1CC2CCC1C2	REAL250004812688	0	35	-1.0	-55.02	296.71	3.20	-51.82
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1Cl	REAL250004812689	0	28	-1.0	-57.36	280.85	3.24	-54.12
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1	REAL250004812690	0	28	-1.0	-52.25	274.72	2.83	-49.42
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1	REAL250004812691	0	28	-1.0	-52.42	285.04	3.28	-49.14
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004812692	0	27	-1.0	-54.49	263.29	1.00	-53.49
N#CCCCS(=O)(=O)[N-]C(=O)CC1=CC=CS1	REAL250004812693	0	28	-1.0	-52.38	280.92	2.46	-49.92
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004812694	0	30	-1.0	-49.09	296.49	3.43	-45.66
CC1=C(C(=O)[N-]S(=O)(=O)CCCC#N)SC=C1	REAL250004812695	0	28	-1.0	-55.25	276.41	2.33	-52.92
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCCC#N)S1	REAL250004812696	0	28	-1.0	-56.59	281.30	2.48	-54.11
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1	REAL250004812697	0	28	-1.0	-55.67	285.05	3.27	-52.40
N#CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CO1	REAL250004812698	0	29	-1.0	-56.07	283.27	2.04	-54.03
COC1=CC=C(C(=O)[N-]S(=O)(=O)CCCC#N)C=C1	REAL250004812699	0	32	-1.0	-56.18	297.73	2.08	-54.10
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1F	REAL250004812700	0	28	-1.0	-62.27	272.87	2.82	-59.45
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004812701	0	28	-1.0	-57.87	268.32	2.76	-55.11
N#CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1	REAL250004812702	0	34	-1.0	-52.96	312.09	4.15	-48.81
N#CCCCS(=O)(=O)[N-]C(=O)C1CCCCC1	REAL250004812703	0	34	-1.0	-53.91	292.86	2.92	-50.99
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)CCCC#N)C=C1	REAL250004812704	0	37	-1.0	-57.17	328.47	4.68	-52.49
N#CCCCS(=O)(=O)[N-]C(=O)C1=CSC=C1	REAL250004812705	0	25	-1.0	-56.79	259.48	1.64	-55.15
N#CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(F)C=C1	REAL250004812706	0	34	-1.0	-50.42	318.51	4.22	-46.20
CC1=C(C(=O)[N-]S(=O)(=O)CCCC#N)C=CO1	REAL250004812707	0	28	-1.0	-55.95	269.06	1.42	-54.53
N#CCCCS(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004812708	0	32	-1.0	-54.30	286.05	2.87	-51.43
COCC1=CC=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=C1	REAL250004812709	0	35	-1.0	-59.84	323.40	2.48	-57.36
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC2=C(N1)SC=C2	REAL250004812710	0	29	-1.0	-54.62	291.91	1.58	-53.04
CN1C=C(Cl)C=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812711	0	29	-1.0	-56.04	289.46	3.14	-52.90
CC(C)=CC1C(C(=O)[N-]S(=O)(=O)CCCC#N)C1(C)C	REAL250004812712	0	41	-1.0	-54.19	350.02	4.77	-49.42
CC1=CC=CC(CCC(=O)[N-]S(=O)(=O)CCCC#N)=C1	REAL250004812713	0	37	-1.0	-53.10	333.50	4.82	-48.28
COC1=CC=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=C1	REAL250004812714	0	32	-1.0	-60.51	297.80	2.06	-58.45
COC1=CC=C(CC(=O)[N-]S(=O)(=O)CCCC#N)C=C1	REAL250004812715	0	35	-1.0	-53.77	320.20	2.65	-51.12
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2OCOC2=C1	REAL250004812716	0	31	-1.0	-56.44	294.34	1.44	-55.00
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1	REAL250004812717	0	29	-1.0	-51.99	289.12	3.17	-48.82
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812718	0	31	-1.0	-56.22	284.37	3.38	-52.84
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)CCCC#N)=C1	REAL250004812719	0	34	-1.0	-56.58	305.75	4.05	-52.53
CC1=CC(C)=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=C1	REAL250004812720	0	34	-1.0	-58.91	311.12	4.09	-54.82
N#CCCCS(=O)(=O)[N-]C(=O)CCC1CCCC1	REAL250004812721	0	37	-1.0	-52.48	317.30	3.77	-48.71
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)CCCC#N)C=C1	REAL250004812722	0	35	-1.0	-56.31	319.58	3.01	-53.30
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1	REAL250004812723	0	28	-1.0	-56.47	274.73	2.83	-53.64
N#CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=C1	REAL250004812724	0	31	-1.0	-50.81	297.10	3.42	-47.39
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CS1	REAL250004812725	0	25	-1.0	-55.99	259.51	1.69	-54.30
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1F	REAL250004812726	0	28	-1.0	-55.80	279.26	2.89	-52.91
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CCCC#N)C=C1C	REAL250004812727	0	37	-1.0	-54.89	329.11	4.55	-50.34
CC1=NN(C)C(C)=C1CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812728	0	37	-1.0	-57.58	332.58	2.14	-55.44
CC1=C(C(=O)[N-]S(=O)(=O)CCCC#N)C=NN1C	REAL250004812729	0	31	-1.0	-56.36	288.27	0.91	-55.45
CC1=CC(C)=NN1CCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812730	0	37	-1.0	-53.03	335.64	2.41	-50.62
CCCC1=NNC(C(=O)[N-]S(=O)(=O)CCCC#N)=C1	REAL250004812731	0	34	-1.0	-51.57	314.32	1.17	-50.40
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=N1	REAL250004812732	0	30	-1.0	-60.04	285.76	1.48	-58.56
N#CCCCS(=O)(=O)[N-]C(=O)C1=C2N=CC=CN2N=C1	REAL250004812733	0	30	-1.0	-70.01	292.02	1.61	-68.40
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CCCC#N)C=C1	REAL250004812734	0	34	-1.0	-57.48	311.20	4.21	-53.27
N#CCCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1F	REAL250004812736	0	31	-1.0	-56.55	296.12	3.38	-53.17
CC1=CC=CC=C1OCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812737	0	35	-1.0	-57.01	319.69	3.86	-53.15
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=C1	REAL250004812738	0	31	-1.0	-58.55	289.72	3.43	-55.12
N#CCCCS(=O)(=O)[N-]C(=O)CSC1=CC=NC=C1	REAL250004812740	0	31	-1.0	-52.19	304.34	2.04	-50.15
CC(OC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812741	0	35	-1.0	-57.82	317.47	3.70	-54.12
COC1=CC=CC(CC(=O)[N-]S(=O)(=O)CCCC#N)=C1	REAL250004812742	0	35	-1.0	-55.72	320.20	2.65	-53.07
N#CCCCS(=O)(=O)[N-]C(=O)CCC1CCCCC1	REAL250004812743	0	40	-1.0	-52.52	332.87	4.33	-48.19
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CCCC#N)S1	REAL250004812744	0	30	-1.0	-54.78	293.42	1.12	-53.66
CN1C=C(C(=O)[N-]S(=O)(=O)CCCC#N)C=N1	REAL250004812745	0	28	-1.0	-55.99	272.72	0.46	-55.53
N#CCCCS(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004812746	0	32	-1.0	-53.29	284.70	2.80	-50.49
CC1=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=C(C)O1	REAL250004812747	0	31	-1.0	-56.23	290.96	2.25	-53.98
CC1=CC=CC=C1C=CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812748	0	35	-1.0	-56.36	318.16	4.39	-51.97
CC1=CC=CC(OCC(=O)[N-]S(=O)(=O)CCCC#N)=C1	REAL250004812749	0	35	-1.0	-57.23	321.02	3.82	-53.41
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)S1	REAL250004812750	0	25	-1.0	-51.19	276.52	2.32	-48.87
CC1=CC=CC(C=CC(=O)[N-]S(=O)(=O)CCCC#N)=C1	REAL250004812751	0	35	-1.0	-56.12	322.03	4.53	-51.59
CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812752	0	34	-1.0	-53.85	307.45	3.83	-50.02
N#CCCCS(=O)(=O)[N-]C(=O)CN1C=CC=CC1=O	REAL250004812753	0	31	-1.0	-62.98	294.87	1.97	-61.01
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=C1	REAL250004812754	0	35	-1.0	-59.24	313.87	4.67	-54.57
CC1=NOC(C)=C1CCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812755	0	36	-1.0	-51.07	329.22	2.91	-48.16
COCC1=CC=C(C(=O)[N-]S(=O)(=O)CCCC#N)C=C1	REAL250004812756	0	35	-1.0	-57.72	323.40	2.49	-55.23
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)C=C1	REAL250004812757	0	32	-1.0	-59.56	302.80	-0.45	-60.01
N#CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1F	REAL250004812758	0	34	-1.0	-55.59	317.66	4.19	-51.40
N#CCCCS(=O)(=O)[N-]C(=O)CSCC#N	REAL250004812759	0	26	-1.0	-56.04	274.56	1.43	-54.61
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2O1	REAL250004812760	0	31	-1.0	-57.51	297.79	3.05	-54.46
CC(CC(=O)[N-]S(=O)(=O)CCCC#N)C1=CC=CC=C1	REAL250004812761	0	37	-1.0	-52.20	325.53	4.56	-47.64
CN1C=CC=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812762	0	29	-1.0	-59.12	272.40	2.62	-56.50
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCC2)S1	REAL250004812763	0	32	-1.0	-57.84	305.39	3.71	-54.13
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)CCCC#N)C=C1	REAL250004812764	0	35	-1.0	-55.97	322.02	4.54	-51.43
COC(=O)NCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812765	0	29	-1.0	-48.90	280.18	-2.54	-51.44
CSC(C)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812766	0	28	-1.0	-54.99	272.30	1.38	-53.61
CCSCCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812767	0	31	-1.0	-50.43	296.88	2.49	-47.94
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CCCC#N)O1	REAL250004812768	0	31	-1.0	-57.01	294.14	2.28	-54.73
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(N)=O)=C1	REAL250004812769	0	32	-1.0	-68.91	302.82	-0.44	-69.35
CN1CCC(C(=O)[N-]S(=O)(=O)CCCC#N)CC1=O	REAL250004812770	0	35	-1.0	-53.27	309.39	0.90	-52.37
CN1C=C(C(=O)[N-]S(=O)(=O)CCCC#N)C=CC1=O	REAL250004812771	0	31	-1.0	-51.62	293.13	1.54	-50.08
COCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812772	0	35	-1.0	-55.88	316.19	2.62	-53.26
CCC1=C(C(=O)[N-]S(=O)(=O)CCCC#N)C=NN1C	REAL250004812773	0	34	-1.0	-56.82	310.60	1.64	-55.18
CCCC1=C(C(=O)[N-]S(=O)(=O)CCCC#N)C=NN1C	REAL250004812774	0	37	-1.0	-57.24	332.11	2.42	-54.82
CCC1=NNC(C(=O)[N-]S(=O)(=O)CCCC#N)=C1	REAL250004812775	0	31	-1.0	-51.92	292.84	0.39	-51.53
N#CCCCS(=O)(=O)[N-]C(=O)CCC1CCCO1	REAL250004812776	0	35	-1.0	-54.28	308.60	1.46	-52.82
N#CCCCS(=O)(=O)[N-]C(=O)C1COCCO1	REAL250004812777	0	30	-1.0	-54.86	275.80	-0.36	-55.22
CC(F)(F)CCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812778	0	30	-1.0	-50.43	284.80	2.05	-48.38
N#CCCCS(=O)(=O)[N-]C(=O)COC1CCCCC1	REAL250004812779	0	38	-1.0	-56.10	327.15	3.25	-52.85
CCOCCCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812780	0	34	-1.0	-54.30	307.71	1.17	-53.13
CC(C)OCCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812781	0	34	-1.0	-50.91	306.48	1.15	-49.76
COC(=O)N(C)CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812782	0	32	-1.0	-58.86	300.94	0.36	-58.50
CC1=CNC=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812783	0	29	-1.0	-62.53	273.66	1.21	-61.32
N#CCCCS(=O)(=O)[N-]C(=O)C1=NOC2=C1CCCC2	REAL250004812784	0	34	-1.0	-59.51	306.97	2.62	-56.89
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])N1	REAL250004812785	0	28	-1.0	-46.87	285.26	1.99	-44.88
CN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812786	0	32	-1.0	-53.71	303.27	1.51	-52.20
N#CCCCS(=O)(=O)[N-]C(=O)COCC1CC1	REAL250004812787	0	32	-1.0	-56.08	296.93	2.17	-53.91
CC(C)(C)C1=NNC(C(=O)[N-]S(=O)(=O)CCCC#N)=C1	REAL250004812788	0	37	-1.0	-52.25	331.72	1.53	-50.72
N#CCCCS(=O)(=O)[N-]C(=O)CC1CCCC1	REAL250004812790	0	34	-1.0	-53.10	293.88	2.96	-50.14
CCOC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812791	0	35	-1.0	-63.46	317.50	4.08	-59.38
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=C1C	REAL250004812792	0	34	-1.0	-56.90	301.19	3.93	-52.97
N#CCCCS(=O)(=O)[N-]C(=O)CC1=CSC=C1	REAL250004812793	0	28	-1.0	-51.92	280.68	2.29	-49.63
CCCCC(CC)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812794	0	39	-1.0	-52.44	328.21	4.48	-47.96
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(CC#N)=C1	REAL250004812795	0	32	-1.0	-62.47	310.55	3.93	-58.54
CCC(C(=O)[N-]S(=O)(=O)CCCC#N)C1=CC=CC=C1	REAL250004812796	0	37	-1.0	-54.48	327.18	4.54	-49.94
CCCCCCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812797	0	36	-1.0	-52.25	316.68	3.47	-48.78
CCOC(=O)NCCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812798	0	35	-1.0	-55.63	324.18	-0.98	-56.61
CC(=O)NCCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812799	0	31	-1.0	-60.38	291.47	-1.31	-61.69
N#CCCCS(=O)(=O)[N-]C(=O)CC1CCCO1	REAL250004812800	0	32	-1.0	-58.42	286.78	1.38	-57.04
COCCSCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812801	0	32	-1.0	-52.46	308.88	0.76	-51.70
CCOC1CC1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812802	0	32	-1.0	-52.29	296.76	1.05	-51.24
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812803	0	29	-1.0	-49.12	274.71	1.36	-47.76
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812804	0	32	-1.0	-48.69	293.51	2.04	-46.65
CC(C)C1=NC=NC=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812805	0	35	-1.0	-50.34	317.65	2.61	-47.73
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812806	0	31	-1.0	-51.02	289.90	-1.11	-52.13
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCCC#N)O1	REAL250004812807	0	28	-1.0	-57.16	272.65	1.49	-55.67
N#CCCCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CC1	REAL250004812808	0	35	-1.0	-55.07	311.82	5.18	-49.89
C=CCSCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812809	0	29	-1.0	-53.79	288.02	2.25	-51.54
CC1=C(C(=O)[N-]S(=O)(=O)CCCC#N)OC=C1	REAL250004812810	0	28	-1.0	-56.75	268.62	1.31	-55.44
CC1=C(C)C(C(=O)[N-]S(=O)(=O)CCCC#N)=C(C)O1	REAL250004812811	0	34	-1.0	-58.80	316.05	2.92	-55.88
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCCC#N)N1C	REAL250004812812	0	32	-1.0	-59.51	292.55	3.12	-56.39
COCC1=CC=C(C(=O)[N-]S(=O)(=O)CCCC#N)O1	REAL250004812813	0	32	-1.0	-57.52	306.30	0.56	-56.96
CSC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812814	0	32	-1.0	-59.59	304.04	3.72	-55.87
CC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812815	0	31	-1.0	-52.60	290.75	3.45	-49.15
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2OCCC2=C1	REAL250004812816	0	33	-1.0	-56.85	304.21	2.61	-54.24
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1	REAL250004812817	0	32	-1.0	-52.22	301.31	1.16	-51.06
CC(CC(=O)[N-]S(=O)(=O)CCCC#N)CC(C)(C)C	REAL250004812818	0	42	-1.0	-52.14	336.63	3.88	-48.26
CC1=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=C(C)N1C	REAL250004812819	0	35	-1.0	-62.37	312.71	3.23	-59.14
N#CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CO1	REAL250004812820	0	31	-1.0	-52.61	292.84	2.27	-50.34
N#CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CS1	REAL250004812821	0	31	-1.0	-51.90	302.32	3.25	-48.65
CSC1=CC=C(C(=O)[N-]S(=O)(=O)CCCC#N)C=C1	REAL250004812822	0	32	-1.0	-55.41	308.37	3.76	-51.65
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812823	0	30	-1.0	-51.98	289.48	1.53	-50.45
N#CCCCS(=O)(=O)[N-]C(=O)COCC1=CC=CC=C1	REAL250004812824	0	35	-1.0	-57.21	325.17	3.63	-53.58
N#CCCCS(=O)(=O)[N-]C(=O)COC1CCCC1	REAL250004812825	0	35	-1.0	-56.21	310.20	2.64	-53.57
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812826	0	34	-1.0	-50.75	310.20	-0.30	-51.05
N#CCCCS(=O)(=O)[N-]C(=O)CCN1C=CC=N1	REAL250004812827	0	31	-1.0	-51.91	293.09	1.33	-50.58
CN(CC(=O)[N-]S(=O)(=O)CCCC#N)S(C)(=O)=O	REAL250004812828	0	32	-1.0	-49.21	305.06	-2.14	-51.35
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812829	0	31	-1.0	-54.08	286.75	0.35	-53.73
CC(C)SCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812830	0	31	-1.0	-54.27	293.48	2.32	-51.95
CCCCSCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812831	0	34	-1.0	-53.53	318.21	3.27	-50.26
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1F	REAL250004812832	0	28	-1.0	-56.88	279.28	2.89	-53.99
CC1=CC(OCC(=O)[N-]S(=O)(=O)CCCC#N)=NO1	REAL250004812833	0	31	-1.0	-57.66	299.44	0.09	-57.57
N#CCCCS(=O)(=O)[N-]C(=O)CCN1C=CC=CC1=O	REAL250004812834	0	34	-1.0	-61.15	315.90	2.42	-58.73
N#CCCCS(=O)(=O)[N-]C(=O)CCCCNC(N)=O	REAL250004812835	0	36	-1.0	-60.44	327.41	-2.53	-62.97
CSCCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812836	0	28	-1.0	-50.08	275.42	1.60	-48.48
CC(C)(C)SCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812837	0	34	-1.0	-54.66	310.08	2.80	-51.86
CC1=NOC(C)=C1CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812838	0	33	-1.0	-53.58	307.83	2.12	-51.46
CC(C)(C)C(=O)NCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812839	0	37	-1.0	-50.00	328.09	0.10	-49.90
CCC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812840	0	33	-1.0	-52.49	310.90	2.27	-50.22
N#CCCCS(=O)(=O)[N-]C(=O)C1CC(=O)N(C2CC2)C1	REAL250004812841	0	36	-1.0	-55.89	319.77	1.88	-54.01
CC1=NOC(C(C)C)=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812842	0	36	-1.0	-52.89	331.14	2.90	-49.99
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CNN=C21	REAL250004812843	0	31	-1.0	-74.41	294.96	1.55	-72.86
N#CCCCS(=O)(=O)[N-]C(=O)C1=C2NN=CC2=CC=C1	REAL250004812843	1	31	-1.0	-60.86	292.74	1.54	-59.32
N#CCCCS(=O)(=O)[N-]C(=O)C1CC1(Cl)Cl	REAL250004812844	0	25	-1.0	-49.13	274.20	2.17	-46.96
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CCCC#N)S1	REAL250004812845	0	31	-1.0	-56.40	302.82	3.27	-53.13
CCN1C(C)=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=C1C	REAL250004812846	0	38	-1.0	-62.26	334.44	4.11	-58.15
COC1=CC=C(C)C=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812847	0	35	-1.0	-63.16	317.04	3.83	-59.33
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004812848	0	30	-1.0	-67.67	292.53	4.22	-63.45
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004812849	0	30	-1.0	-58.41	296.51	3.42	-54.99
CCCCCCCCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812850	0	42	-1.0	-52.45	359.67	5.04	-47.41
COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812851	0	32	-1.0	-62.93	295.65	3.16	-59.77
CCCCCCCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812852	0	39	-1.0	-52.15	338.18	4.25	-47.90
CC(C)(C(=O)[N-]S(=O)(=O)CCCC#N)C1=CC=CC=C1	REAL250004812853	0	37	-1.0	-55.26	323.31	4.25	-51.01
COC(C(=O)[N-]S(=O)(=O)CCCC#N)C1=CC=CC=C1	REAL250004812854	0	35	-1.0	-57.66	323.03	3.39	-54.27
N#CCCCS(=O)(=O)[N-]C(=O)CCCC1=CC=CC=C1	REAL250004812855	0	37	-1.0	-53.97	333.59	4.94	-49.03
CC(C)C1=NNC(C(=O)[N-]S(=O)(=O)CCCC#N)=C1	REAL250004812856	0	34	-1.0	-52.02	311.67	0.93	-51.09
N#CCCCS(=O)(=O)[N-]C(=O)C1=CN2C=CC=CC2=N1	REAL250004812857	0	31	-1.0	-64.74	297.05	3.08	-61.66
CCCSCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812858	0	31	-1.0	-53.73	296.71	2.49	-51.24
CC(=CC(=O)[N-]S(=O)(=O)CCCC#N)C1CC1	REAL250004812859	0	32	-1.0	-54.07	288.28	3.07	-51.00
COC1=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=CC=N1	REAL250004812860	0	31	-1.0	-55.69	295.68	-0.52	-56.21
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(Cl)=C1	REAL250004812861	0	27	-1.0	-51.94	280.35	1.42	-50.52
N#CCCCS(=O)(=O)[N-]C(=O)C1=CNC(C(N)=O)=C1	REAL250004812862	0	30	-1.0	-68.02	291.85	-2.73	-70.75
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCO2	REAL250004812863	0	31	-1.0	-63.14	293.68	2.02	-61.12
N#CCCCS(=O)(=O)[N-]C(=O)C=C(C1CC1)C1CC1	REAL250004812864	0	36	-1.0	-54.24	311.68	4.23	-50.01
CC(=CC(=O)[N-]S(=O)(=O)CCCC#N)C1=CC=CC=C1	REAL250004812865	0	35	-1.0	-53.95	320.65	4.61	-49.34
N#CCCCS(=O)(=O)[N-]C(=O)C=C1CCCC1	REAL250004812866	0	32	-1.0	-55.99	286.11	2.95	-53.04
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)CCCC#N)=C1	REAL250004812867	0	31	-1.0	-54.32	289.19	1.50	-52.82
CCOC1=CC=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=C1	REAL250004812868	0	35	-1.0	-60.33	319.65	2.99	-57.34
CN1C=C(CCC(=O)[N-]S(=O)(=O)CCCC#N)C=N1	REAL250004812869	0	34	-1.0	-54.65	314.91	1.94	-52.71
N#CCCCS(=O)(=O)[N-]C(=O)C1=C(Cl)N=CS1	REAL250004812870	0	24	-1.0	-55.07	268.41	0.25	-54.82
CCCCSC(C)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812871	0	37	-1.0	-54.64	336.65	3.84	-50.80
N#CCCCS(=O)(=O)[N-]C(=O)CCC1=NC=CS1	REAL250004812872	0	30	-1.0	-52.95	296.88	1.27	-51.68
CC(C)CCSCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812873	0	37	-1.0	-53.43	335.78	3.78	-49.65
CCOC(CC)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812874	0	34	-1.0	-55.17	306.51	2.15	-53.02
CC(C)COC(C)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812875	0	37	-1.0	-56.46	327.08	2.77	-53.69
CCCC(C)=CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812876	0	34	-1.0	-53.53	303.34	3.17	-50.36
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CCCC#N)S1	REAL250004812877	0	31	-1.0	-53.34	302.80	3.26	-50.08
CCC1=C(C(=O)[N-]S(=O)(=O)CCCC#N)SC=C1	REAL250004812878	0	31	-1.0	-55.25	296.88	3.04	-52.21
CS(=O)(=O)CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812879	0	27	-1.0	-68.42	272.21	-2.53	-70.95
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCC2	REAL250004812880	0	35	-1.0	-59.53	310.81	4.62	-54.91
CC(C)C1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812881	0	37	-1.0	-58.84	332.32	2.33	-56.51
CC(OCC1CC1)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812882	0	35	-1.0	-56.68	316.91	2.90	-53.78
CC(CC(=O)[N-]S(=O)(=O)CCCC#N)C1CC1	REAL250004812883	0	34	-1.0	-52.01	298.57	3.15	-48.86
CC1CCCCC1CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812884	0	40	-1.0	-53.22	327.52	4.06	-49.16
N#CCCCS(=O)(=O)[N-]C(=O)CC(C1CC1)C1CC1	REAL250004812885	0	38	-1.0	-51.60	329.12	4.59	-47.01
CCC1=NC=C(C(=O)[N-]S(=O)(=O)CCCC#N)S1	REAL250004812886	0	30	-1.0	-55.20	297.90	1.29	-53.91
C=CCCOCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812887	0	32	-1.0	-55.17	299.57	1.95	-53.22
COCCOCCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812889	0	35	-1.0	-52.58	319.84	-0.33	-52.91
N#CCCCS(=O)(=O)[N-]C(=O)C1CNC(=O)C1	REAL250004812890	0	29	-1.0	-49.69	271.22	-2.07	-51.76
CCCCOC(C)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812891	0	37	-1.0	-56.11	328.48	2.86	-53.25
CC(C)CCOCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812892	0	37	-1.0	-55.24	325.82	2.68	-52.56
CC(C)CCOC(C)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812893	0	40	-1.0	-56.15	346.05	3.38	-52.77
COCCCCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812894	0	34	-1.0	-51.89	307.35	0.98	-50.91
N#CCCCS(=O)(=O)[N-]C(=O)C1=CSC(C2CC2)=N1	REAL250004812895	0	31	-1.0	-59.33	305.82	1.82	-57.51
C=CCCOC(C)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812896	0	35	-1.0	-56.13	319.79	2.64	-53.49
CN1N=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=C1C1CC1	REAL250004812897	0	35	-1.0	-56.70	316.31	2.28	-54.42
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2COCC2=C1	REAL250004812898	0	33	-1.0	-56.86	304.30	2.06	-54.80
CC1=NC=C(C(=O)[N-]S(=O)(=O)CCCC#N)S1	REAL250004812899	0	27	-1.0	-55.39	276.41	0.54	-54.85
N#CCCCS(=O)(=O)[N-]C(=O)C=CC1=CSC=N1	REAL250004812900	0	28	-1.0	-57.99	287.05	1.05	-56.94
CN1N=CC=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812901	0	28	-1.0	-53.49	267.25	0.93	-52.56
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)N=C1	REAL250004812902	0	31	-1.0	-52.25	300.22	-2.18	-54.43
N#CCCCS(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CC1	REAL250004812903	0	28	-1.0	-49.92	276.30	2.45	-47.47
CN1C=C(CC(=O)[N-]S(=O)(=O)CCCC#N)C=N1	REAL250004812904	0	31	-1.0	-55.85	293.51	1.14	-54.71
CCN1N=C(C)C=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812905	0	34	-1.0	-54.90	311.00	2.35	-52.55
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)CCCC#N)=C1	REAL250004812906	0	34	-1.0	-54.09	312.10	4.01	-50.08
N#CCCCS(=O)(=O)[N-]C(=O)C1CCCCCC1	REAL250004812907	0	37	-1.0	-53.65	303.64	3.32	-50.33
N#CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)C=C1	REAL250004812908	0	32	-1.0	-50.43	311.55	3.74	-46.69
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1F	REAL250004812909	0	28	-1.0	-61.68	279.17	2.88	-58.80
CC1(C(=O)[N-]S(=O)(=O)CCCC#N)CCOCC1	REAL250004812910	0	35	-1.0	-52.56	297.70	0.88	-51.68
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)CCCC#N)=C1C	REAL250004812911	0	37	-1.0	-58.55	335.32	2.30	-56.25
CC1CCCC(CC(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004812912	0	40	-1.0	-53.01	324.33	3.98	-49.03
CCCC(C)CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812913	0	36	-1.0	-51.83	308.64	3.12	-48.71
CC1=NOC(C)=C1C(C)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812914	0	36	-1.0	-53.87	319.68	2.47	-51.40
CCSC(C(=O)[N-]S(=O)(=O)CCCC#N)C(C)C	REAL250004812915	0	37	-1.0	-55.04	327.01	3.74	-51.30
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812916	0	39	-1.0	-51.93	325.79	3.63	-48.30
CC1=CC=C(F)C(C(=O)[N-]S(=O)(=O)CCCC#N)=C1	REAL250004812917	0	31	-1.0	-62.10	294.27	3.49	-58.61
N#CCCCS(=O)(=O)[N-]C(=O)CCN1CCCC1=O	REAL250004812918	0	35	-1.0	-59.67	316.77	1.43	-58.24
CC1=CC=C(C)C(CC(=O)[N-]S(=O)(=O)CCCC#N)=C1	REAL250004812919	0	37	-1.0	-54.51	328.88	4.51	-50.00
N#CCCCS(=O)(=O)[N-]C(=O)C1CCCOC1	REAL250004812920	0	32	-1.0	-51.65	283.87	0.52	-51.13
N#CCCCS(=O)(=O)[N-]C(=O)C1=CSC=N1	REAL250004812921	0	24	-1.0	-58.44	254.03	-0.43	-58.87
N#CCCCS(=O)(=O)[N-]C(=O)CC1CC2CCC1C2	REAL250004812922	0	38	-1.0	-54.26	315.54	3.90	-50.36
N#CCCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CS1	REAL250004812923	0	32	-1.0	-57.37	305.12	3.75	-53.62
N#CCCCS(=O)(=O)[N-]C(=O)CCCN1C=CC=N1	REAL250004812924	0	34	-1.0	-59.83	314.59	2.13	-57.70
CCOCCOC(C)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812925	0	38	-1.0	-58.70	340.95	1.51	-57.19
CC1=C(C(=O)[N-]S(=O)(=O)CCCC#N)N=CO1	REAL250004812926	0	27	-1.0	-56.95	265.14	-2.00	-58.95
COC1=C(C(=O)[N-]S(=O)(=O)CCCC#N)SC=C1	REAL250004812927	0	29	-1.0	-63.87	287.70	1.89	-61.98
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)CCCC#N)C=C1	REAL250004812928	0	37	-1.0	-54.70	329.04	4.54	-50.16
CC1(C(=O)[N-]S(=O)(=O)CCCC#N)CCCC1	REAL250004812929	0	34	-1.0	-54.82	293.08	2.76	-52.06
CN1C=CC=C(C(=O)[N-]S(=O)(=O)CCCC#N)C1=O	REAL250004812930	0	31	-1.0	-71.13	291.28	1.90	-69.23
N#CCCCS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C21	REAL250004812931	0	35	-1.0	-54.60	313.00	4.41	-50.19
COC(=O)NCCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812932	0	32	-1.0	-55.87	302.31	-1.91	-57.78
CC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812933	0	37	-1.0	-53.00	327.47	4.63	-48.37
COC(=O)NCCCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812934	0	35	-1.0	-52.99	323.81	-1.12	-54.11
N#CCCCS(=O)(=O)[N-]C(=O)CC1=CCCCC1	REAL250004812935	0	35	-1.0	-53.40	306.58	3.57	-49.83
CC(C)(C)CCCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812936	0	39	-1.0	-52.65	328.91	3.60	-49.05
CCC(CC(=O)[N-]S(=O)(=O)CCCC#N)C(C)C	REAL250004812937	0	39	-1.0	-52.55	318.89	3.32	-49.23
N#CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)S1	REAL250004812938	0	31	-1.0	-54.95	307.58	2.24	-52.71
CC1=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=CC=C1F	REAL250004812939	0	31	-1.0	-52.96	295.00	3.46	-49.50
N#CCCCS(=O)(=O)[N-]C(=O)COCC1CCCO1	REAL250004812940	0	36	-1.0	-60.90	322.34	1.06	-59.84
N#CCCCS(=O)(=O)[N-]C(=O)C1=COC2=CC=CC=C12	REAL250004812941	0	31	-1.0	-61.07	296.43	3.00	-58.07
N#CCCCS(=O)(=O)[N-]C(=O)C1COC2=CC=CC=C21	REAL250004812942	0	33	-1.0	-54.02	302.52	2.32	-51.70
N#CCCCS(=O)(=O)[N-]C(=O)C=CC1CCOCC1	REAL250004812943	0	36	-1.0	-55.22	318.74	1.87	-53.35
CS(=O)(=O)CCCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812944	0	33	-1.0	-66.94	315.82	-1.31	-68.25
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812945	0	31	-1.0	-58.00	290.85	1.03	-56.97
CSC1=CC=C(C(=O)[N-]S(=O)(=O)CCCC#N)O1	REAL250004812946	0	29	-1.0	-54.66	294.11	1.85	-52.81
CC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812947	0	37	-1.0	-53.29	328.46	4.62	-48.67
CCN1C=C(C(=O)[N-]S(=O)(=O)CCCC#N)C=N1	REAL250004812948	0	31	-1.0	-56.05	294.25	1.33	-54.72
COC1=NC=C(C(=O)[N-]S(=O)(=O)CCCC#N)C=N1	REAL250004812949	0	30	-1.0	-50.52	290.32	-2.55	-53.07
CCCCOCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812950	0	34	-1.0	-55.41	308.26	2.17	-53.24
N#CCCCS(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=C1	REAL250004812951	0	30	-1.0	-51.08	289.32	4.05	-47.03
CNC(=O)C1(C(=O)[N-]S(=O)(=O)CCCC#N)CCC1	REAL250004812952	0	35	-1.0	-54.28	311.30	0.35	-53.93
N#CCCCS(=O)(=O)[N-]C(=O)CC1CCOCC1	REAL250004812953	0	35	-1.0	-51.70	301.59	1.20	-50.50
N#CCCCS(=O)(=O)[N-]C(=O)CCC1=CSC=N1	REAL250004812954	0	30	-1.0	-54.34	296.39	1.18	-53.16
CSCC(C)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812955	0	31	-1.0	-50.75	293.83	2.16	-48.59
CC(C(=O)[N-]S(=O)(=O)CCCC#N)C1=CC=CC=C1F	REAL250004812956	0	34	-1.0	-53.95	312.66	3.88	-50.07
CCNC(=O)CCCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812957	0	37	-1.0	-63.56	333.28	0.31	-63.25
COC1=CC=C(C(=O)[N-]S(=O)(=O)CCCC#N)C(C)=C1	REAL250004812958	0	35	-1.0	-55.20	313.74	2.70	-52.50
N#CCCCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C21	REAL250004812959	0	32	-1.0	-55.15	295.75	3.90	-51.25
CC1CCCC(C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004812960	0	37	-1.0	-54.21	313.69	3.51	-50.70
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CCCC#N)N=CO1	REAL250004812961	0	33	-1.0	-57.90	305.05	-0.63	-58.53
CC1=NN(C)C=C1CCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812962	0	37	-1.0	-54.72	335.62	2.49	-52.23
N#CCCCS(=O)(=O)[N-]C(=O)COC1CCOCC1	REAL250004812963	0	36	-1.0	-56.89	318.36	0.86	-56.03
CCCCC(CC)CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812964	0	42	-1.0	-52.95	348.18	4.51	-48.44
N#CCCCS(=O)(=O)[N-]C(=O)C1CCSCC1	REAL250004812965	0	32	-1.0	-51.36	292.25	2.64	-48.72
CC(C)N1C=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=N1	REAL250004812966	0	34	-1.0	-62.59	312.17	1.79	-60.80
CC1CCC(CC(=O)[N-]S(=O)(=O)CCCC#N)CC1	REAL250004812967	0	40	-1.0	-53.08	324.34	3.99	-49.09
CC(C(=O)[N-]S(=O)(=O)CCCC#N)C(C)(C)C	REAL250004812968	0	36	-1.0	-51.03	297.14	2.51	-48.52
CC(CC1CCCC1)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812969	0	40	-1.0	-53.89	333.21	4.24	-49.65
N#CCCCS(=O)(=O)[N-]C(=O)CCC1CCCCO1	REAL250004812970	0	38	-1.0	-53.78	326.70	2.28	-51.50
CCC1=NC(C)=NC=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812971	0	35	-1.0	-49.67	315.32	2.00	-47.67
CC(OC1CCCC1)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812972	0	38	-1.0	-57.38	330.90	3.35	-54.03
N#CCCCS(=O)(=O)[N-]C(=O)C1CC2CCC1O2	REAL250004812973	0	33	-1.0	-50.52	284.10	0.65	-49.87
CCC1=C(C(=O)[N-]S(=O)(=O)CCCC#N)N=NN1CC	REAL250004812974	0	36	-1.0	-57.80	327.53	1.03	-56.77
CC(C(=O)[N-]S(=O)(=O)CCCC#N)C1=CC=CC(F)=C1	REAL250004812975	0	34	-1.0	-51.17	314.04	3.94	-47.23
CC1=C(C(=O)[N-]S(=O)(=O)CCCC#N)N=NN1C	REAL250004812976	0	30	-1.0	-57.47	283.34	-0.59	-58.06
CC(C(=O)[N-]S(=O)(=O)CCCC#N)C1=CC=CS1	REAL250004812977	0	31	-1.0	-53.03	299.61	3.07	-49.96
CC(C)(C)CCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812978	0	36	-1.0	-52.84	307.41	2.82	-50.02
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC2=C(C=CO2)S1	REAL250004812979	0	28	-1.0	-57.22	287.01	2.02	-55.20
CC1=CC=CC(C(C)C(=O)[N-]S(=O)(=O)CCCC#N)=C1	REAL250004812980	0	37	-1.0	-54.67	329.03	4.54	-50.13
CC(C(=O)[N-]S(=O)(=O)CCCC#N)C1=CSC=C1	REAL250004812981	0	31	-1.0	-52.80	298.68	2.90	-49.90
CCOC1=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=CC=N1	REAL250004812982	0	34	-1.0	-55.70	317.53	0.41	-55.29
CCC1=C(C(=O)[N-]S(=O)(=O)CCCC#N)N=CO1	REAL250004812983	0	30	-1.0	-57.29	285.04	-1.25	-58.54
CCCCSCCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812984	0	37	-1.0	-50.01	339.88	4.07	-45.94
N#CCCCS(=O)(=O)[N-]C(=O)C=CC1CCCCC1	REAL250004812985	0	38	-1.0	-54.61	327.80	4.27	-50.34
CSCCCCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812986	0	34	-1.0	-51.50	318.42	3.15	-48.35
N#CCCCS(=O)(=O)[N-]C(=O)CC1CCOC1	REAL250004812987	0	32	-1.0	-52.47	284.90	0.40	-52.07
CC1CCC(C(=O)[N-]S(=O)(=O)CCCC#N)CC1	REAL250004812988	0	37	-1.0	-53.76	307.16	3.33	-50.43
N#CCCCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=C1	REAL250004812989	0	31	-1.0	-63.39	295.20	2.43	-60.96
N#CCCCS(=O)(=O)[N-]C(=O)C1CCCCCCC1	REAL250004812990	0	40	-1.0	-54.45	314.22	3.79	-50.66
CC(C(=O)[N-]S(=O)(=O)CCCC#N)C1=CC=CO1	REAL250004812991	0	31	-1.0	-56.27	291.54	2.56	-53.71
CC1=CC(F)=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=C1	REAL250004812992	0	31	-1.0	-53.92	296.13	3.50	-50.42
CC1CCC(CCC(=O)[N-]S(=O)(=O)CCCC#N)O1	REAL250004812993	0	38	-1.0	-54.32	330.06	2.19	-52.13
CCC(C)(C)CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812994	0	36	-1.0	-50.53	298.10	2.64	-47.89
CCCCCCC(C)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812995	0	42	-1.0	-52.99	355.35	4.76	-48.23
N#CCCCS(=O)(=O)[N-]C(=O)CCC1CCOCC1	REAL250004812996	0	38	-1.0	-53.35	324.01	1.94	-51.41
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)CCCC#N)O1	REAL250004812997	0	34	-1.0	-57.62	313.47	3.36	-54.26
N#CCCCS(=O)(=O)[N-]C(=O)CCCC1CCCC1	REAL250004812998	0	40	-1.0	-52.60	338.79	4.54	-48.06
CN1N=C(C(=O)[N-]S(=O)(=O)CCCC#N)C=C1C1CC1	REAL250004812999	0	35	-1.0	-63.79	322.47	2.41	-61.38
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813000	0	30	-1.0	-53.39	279.52	1.61	-51.78
CCCCCC(C)CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813001	0	42	-1.0	-51.63	351.63	4.68	-46.95
CC(C(=O)[N-]S(=O)(=O)CCCC#N)C1CCCC1	REAL250004813002	0	37	-1.0	-53.98	312.57	3.51	-50.47
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCCC#N)C(F)=C1	REAL250004813003	0	31	-1.0	-64.05	298.65	2.91	-61.14
CC1=CSC=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813004	0	28	-1.0	-55.59	276.37	2.27	-53.32
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)S1	REAL250004813005	0	26	-1.0	-49.66	281.12	2.27	-47.39
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)CCCC#N)O1	REAL250004813006	0	31	-1.0	-57.43	290.54	2.14	-55.29
N#CCCCS(=O)(=O)[N-]C(=O)CCC1CCC1	REAL250004813007	0	34	-1.0	-52.71	300.41	3.21	-49.50
C=CCOCCCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813008	0	35	-1.0	-54.40	320.61	1.74	-52.66
N#CCCCS(=O)(=O)[N-]C(=O)C1CC1C1CCCCC1	REAL250004813009	0	41	-1.0	-55.07	344.67	5.02	-50.05
N#CCCCS(=O)(=O)[N-]C(=O)CCC(F)(F)F	REAL250004813010	0	27	-1.0	-47.40	270.31	1.52	-45.88
N#CCCCS(=O)(=O)[N-]C(=O)CC1CCCCCC1	REAL250004813011	0	40	-1.0	-52.82	322.26	3.98	-48.84
CC(C(=O)[N-]S(=O)(=O)CCCC#N)C1=CN(C)N=C1	REAL250004813012	0	34	-1.0	-57.77	312.45	1.69	-56.08
CCCCCC(C)(C)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813013	0	42	-1.0	-54.25	349.83	4.39	-49.86
N#CCCCS(=O)(=O)[N-]C(=O)CCC1=COC=C1	REAL250004813014	0	31	-1.0	-53.52	292.83	2.11	-51.41
CC(C)CC(C)(C)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813015	0	39	-1.0	-52.26	318.78	3.42	-48.84
N#CCCCS(=O)(=O)[N-]C(=O)CCC1CCCOC1	REAL250004813016	0	38	-1.0	-52.13	323.94	1.95	-50.18
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813017	0	30	-1.0	-58.42	280.19	1.49	-56.93
CCC1(C(=O)[N-]S(=O)(=O)CCCC#N)CCC1	REAL250004813018	0	34	-1.0	-55.54	294.42	2.66	-52.88
CC1(C)C(C(=O)[N-]S(=O)(=O)CCCC#N)C1(C)C	REAL250004813019	0	37	-1.0	-54.03	312.90	3.96	-50.07
N#CCCCS(=O)(=O)[N-]C(=O)CCC1CCOC1	REAL250004813020	0	35	-1.0	-52.13	307.37	1.18	-50.95
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC(C#N)=CS1	REAL250004813021	0	26	-1.0	-54.10	280.44	2.09	-52.01
CC(C)C1=NN(C)C(C(=O)[N-]S(=O)(=O)CCCC#N)=C1	REAL250004813022	0	37	-1.0	-54.38	329.45	2.79	-51.59
CC(C)C1=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=NN1C	REAL250004813023	0	37	-1.0	-63.42	331.60	2.15	-61.27
COC1=CSC(C(=O)[N-]S(=O)(=O)CCCC#N)=C1	REAL250004813024	0	29	-1.0	-56.12	290.00	1.02	-55.10
CC(C)CCCCCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813025	0	42	-1.0	-52.15	355.74	4.76	-47.39
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)CCCC#N)O1	REAL250004813026	0	34	-1.0	-52.90	314.77	3.09	-49.81
COC1=CC=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=N1	REAL250004813027	0	31	-1.0	-56.91	296.34	-0.61	-57.52
N#CCCCS(=O)(=O)[N-]C(=O)COC1CCOC1	REAL250004813028	0	33	-1.0	-58.89	300.71	0.04	-58.85
N#CCCCS(=O)(=O)[N-]C(=O)C1CC12CCCC2	REAL250004813029	0	35	-1.0	-55.59	306.49	3.58	-52.01
N#CCCCS(=O)(=O)[N-]C(=O)C1CC(F)(F)C1	REAL250004813030	0	28	-1.0	-48.67	270.65	1.82	-46.85
CCCC1(C(=O)[N-]S(=O)(=O)CCCC#N)CC1	REAL250004813031	0	34	-1.0	-55.77	305.08	3.11	-52.66
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813032	0	39	-1.0	-55.28	317.21	3.01	-52.27
COCCC1(C(=O)[N-]S(=O)(=O)CCCC#N)CCC1	REAL250004813033	0	38	-1.0	-54.77	327.46	1.76	-53.01
CN1C=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=C1	REAL250004813034	0	29	-1.0	-61.65	277.49	2.29	-59.36
N#CCCCS(=O)(=O)[N-]C(=O)CC1CCCCO1	REAL250004813035	0	35	-1.0	-56.49	304.81	2.21	-54.28
CC1(C(=O)[N-]S(=O)(=O)CCCC#N)CCCO1	REAL250004813036	0	32	-1.0	-55.34	285.39	0.52	-54.82
CCC1(C(=O)[N-]S(=O)(=O)CCCC#N)COC1	REAL250004813037	0	32	-1.0	-53.83	285.89	0.27	-53.56
COCC(C)CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813038	0	34	-1.0	-53.31	301.85	0.81	-52.50
CC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813039	0	34	-1.0	-54.49	308.97	2.54	-51.95
N#CCCCS(=O)(=O)[N-]C(=O)CC1=CC=CN=C1	REAL250004813040	0	30	-1.0	-53.60	285.53	1.56	-52.04
CC1(C)CCC(C(=O)[N-]S(=O)(=O)CCCC#N)CC1	REAL250004813041	0	40	-1.0	-53.91	326.82	3.80	-50.11
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813042	0	34	-1.0	-55.55	302.88	4.09	-51.46
N#CCCCS(=O)(=O)[N-]C(=O)C1CCNC(=O)C1	REAL250004813043	0	32	-1.0	-52.70	289.77	-1.08	-53.78
CC1=NOC(CCC(=O)[N-]S(=O)(=O)CCCC#N)=N1	REAL250004813044	0	32	-1.0	-49.61	303.67	-0.25	-49.86
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813045	0	30	-1.0	-54.20	279.57	1.57	-52.63
CCC1(C)CC1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813046	0	34	-1.0	-53.74	294.86	2.95	-50.79
N#CCCCS(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004813047	0	32	-1.0	-54.84	288.52	3.08	-51.76
CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=N1	REAL250004813048	0	36	-1.0	-59.96	324.27	2.70	-57.26
CCC(CC)CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813049	0	36	-1.0	-52.49	305.17	2.96	-49.53
N#CCCCS(=O)(=O)[N-]C(=O)C1=CN=CC(F)=C1	REAL250004813050	0	27	-1.0	-50.75	269.71	1.05	-49.70
CCCC1(C(=O)[N-]S(=O)(=O)CCCC#N)CCC1	REAL250004813051	0	37	-1.0	-55.99	315.30	3.46	-52.53
CCC(=CC(=O)[N-]S(=O)(=O)CCCC#N)CC	REAL250004813052	0	34	-1.0	-53.25	300.45	3.09	-50.16
CC1=CN=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=C1	REAL250004813053	0	30	-1.0	-54.94	284.74	1.63	-53.31
CC1CCC(CC(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004813054	0	37	-1.0	-52.80	314.01	3.59	-49.21
CC1CCC(=CC(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004813055	0	35	-1.0	-55.16	306.00	3.57	-51.59
CC(C)C1(C(=O)[N-]S(=O)(=O)CCCC#N)CC1	REAL250004813056	0	34	-1.0	-55.81	296.54	2.72	-53.09
N#CCCCS(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004813057	0	29	-1.0	-49.35	275.47	1.94	-47.41
N#CCCCS(=O)(=O)[N-]C(=O)CCC1=NN=CN1	REAL250004813058	0	30	-1.0	-55.88	286.09	1.56	-54.32
N#CCCCS(=O)(=O)[N-]C(=O)CCC1=NNC=N1	REAL250004813058	1	30	-1.0	-58.17	286.70	1.17	-57.00
N#CCCCS(=O)(=O)[N-]C(=O)CC1CCSCC1	REAL250004813059	0	35	-1.0	-50.90	310.40	3.27	-47.63
CCOC(CC(=O)[N-]S(=O)(=O)CCCC#N)C(C)C	REAL250004813060	0	40	-1.0	-54.79	339.83	3.05	-51.74
N#CCCCS(=O)(=O)[N-]C(=O)CN1C=C(C2CC2)N=N1	REAL250004813061	0	34	-1.0	-61.42	316.64	1.57	-59.85
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)CCCC#N)=C1	REAL250004813062	0	31	-1.0	-58.31	293.75	2.16	-56.15
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813063	0	33	-1.0	-50.18	302.48	1.68	-48.50
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813064	0	35	-1.0	-52.16	311.72	4.01	-48.15
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)S1	REAL250004813065	0	32	-1.0	-56.65	311.17	4.00	-52.65
CCC1CCC(C(=O)[N-]S(=O)(=O)CCCC#N)O1	REAL250004813066	0	35	-1.0	-58.56	308.92	2.40	-56.16
CCC1(C(=O)[N-]S(=O)(=O)CCCC#N)CCCC1	REAL250004813067	0	37	-1.0	-53.77	306.35	4.06	-49.71
CC(C)CC1(C(=O)[N-]S(=O)(=O)CCCC#N)CCC1	REAL250004813068	0	40	-1.0	-53.54	325.64	4.09	-49.45
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=C1F	REAL250004813069	0	31	-1.0	-63.06	293.17	3.45	-59.61
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813070	0	33	-1.0	-58.14	298.16	2.17	-55.97
N#CCCCS(=O)(=O)[N-]C(=O)C(C1CC1)C1CC1	REAL250004813071	0	35	-1.0	-52.31	308.84	4.37	-47.94
CCN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813072	0	35	-1.0	-53.68	325.00	2.38	-51.30
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCCC#N)N=C1	REAL250004813073	0	30	-1.0	-59.49	285.60	1.51	-57.98
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CCCC#N)O1	REAL250004813074	0	31	-1.0	-56.01	293.36	2.31	-53.70
CCCC(C(=O)[N-]S(=O)(=O)CCCC#N)C(C)C	REAL250004813075	0	39	-1.0	-52.90	322.01	4.04	-48.86
CC1=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=CC(C)=C1F	REAL250004813076	0	34	-1.0	-53.43	315.29	4.10	-49.33
CC(C)N1C=CC=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813077	0	35	-1.0	-59.16	312.92	4.11	-55.05
CCOC1=NC=CC=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813078	0	34	-1.0	-61.98	315.18	1.49	-60.49
COC1=NC=CC=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813079	0	31	-1.0	-61.43	293.33	0.57	-60.86
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)CCCC#N)C=N1	REAL250004813080	0	34	-1.0	-52.07	317.27	0.42	-51.65
CN(CC(=O)[N-]S(=O)(=O)CCCC#N)C(=O)C1CC1	REAL250004813081	0	35	-1.0	-61.59	319.01	1.95	-59.64
CCCC(CCC)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813082	0	39	-1.0	-52.67	328.20	4.47	-48.20
CC1(CC(=O)[N-]S(=O)(=O)CCCC#N)CCCCC1	REAL250004813083	0	40	-1.0	-51.42	318.47	3.78	-47.64
N#CCCCS(=O)(=O)[N-]C(=O)C1SCCS1	REAL250004813084	0	27	-1.0	-55.19	275.59	2.08	-53.11
COCC(C)(C)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813085	0	34	-1.0	-51.48	302.72	0.77	-50.71
CC(C(=O)[N-]S(=O)(=O)CCCC#N)C1CCOCC1	REAL250004813086	0	38	-1.0	-52.21	318.09	1.66	-50.55
N#CCCCS(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004813087	0	28	-1.0	-54.96	271.44	1.48	-53.48
N#CCCCS(=O)(=O)[N-]C(=O)C1CSCCS1	REAL250004813088	0	30	-1.0	-53.27	294.41	2.41	-50.86
CCOC(=O)C1(C(=O)[N-]S(=O)(=O)CCCC#N)CC1	REAL250004813089	0	34	-1.0	-53.02	315.62	3.01	-50.01
CSC(C)CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813090	0	31	-1.0	-54.19	291.24	2.15	-52.04
COCCC1(C(=O)[N-]S(=O)(=O)CCCC#N)CC1	REAL250004813091	0	35	-1.0	-54.42	317.27	1.40	-53.02
CCCN1C=C(C(=O)[N-]S(=O)(=O)CCCC#N)N=N1	REAL250004813092	0	33	-1.0	-55.98	310.73	0.59	-55.39
CC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813093	0	31	-1.0	-51.08	290.73	3.45	-47.63
CCC(SC)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813094	0	31	-1.0	-51.33	293.12	2.10	-49.23
CC1(OCC(=O)[N-]S(=O)(=O)CCCC#N)CCC1	REAL250004813095	0	35	-1.0	-57.06	307.87	2.39	-54.67
N#CCCCS(=O)(=O)[N-]C(=O)C1CCCCO1	REAL250004813096	0	32	-1.0	-57.43	284.95	1.63	-55.80
CC1=C(C(=O)[N-]S(=O)(=O)CCCC#N)CCC1	REAL250004813097	0	32	-1.0	-56.24	286.96	2.95	-53.29
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)O1	REAL250004813098	0	29	-1.0	-52.33	289.37	-2.48	-54.81
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)CCCC#N)C=N1	REAL250004813099	0	36	-1.0	-54.16	323.40	2.81	-51.35
CCC(C)OCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813100	0	34	-1.0	-56.19	306.30	2.13	-54.06
N#CCCCS(=O)(=O)[N-]C(=O)C1=C2CCCCN2N=C1	REAL250004813101	0	35	-1.0	-57.79	311.74	2.07	-55.72
CC1=NC(C(=O)[N-]S(=O)(=O)CCCC#N)=C(C)S1	REAL250004813102	0	30	-1.0	-58.41	293.01	1.05	-57.36
CCC1=C(C(=O)[N-]S(=O)(=O)CCCC#N)SC=N1	REAL250004813103	0	30	-1.0	-53.70	292.96	1.11	-52.59
CC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=C1	REAL250004813104	0	33	-1.0	-68.23	309.56	3.18	-65.05
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CCCC#N)C=C1	REAL250004813105	0	33	-1.0	-55.75	308.83	3.17	-52.58
N#CCCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)C2	REAL250004813106	0	35	-1.0	-56.07	299.21	3.17	-52.90
CC1=CC=NC=C1C=CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813107	0	34	-1.0	-55.47	313.35	2.62	-52.85
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(C2CC2)=C1	REAL250004813108	0	34	-1.0	-54.89	313.25	3.02	-51.87
CO[C@@H](C(=O)[N-]S(=O)(=O)CCCC#N)C1=CC=CC=C1	REAL250004813109	0	35	-1.0	-58.21	322.84	3.40	-54.81
N#CCCCS(=O)(=O)[N-]C(=O)C1CCCCS1	REAL250004813110	0	32	-1.0	-55.92	293.70	2.66	-53.26
CC1CCCC1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813111	0	34	-1.0	-53.80	289.82	2.71	-51.09
CCC(C)CCCCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813112	0	42	-1.0	-52.17	352.48	4.63	-47.54
CC1=NOC(C2CC2)=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813113	0	34	-1.0	-53.50	321.12	3.11	-50.39
COCCCOCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813114	0	35	-1.0	-57.15	320.43	0.46	-56.69
CCCCCC(CC)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813115	0	42	-1.0	-52.36	349.71	5.26	-47.10
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=N1	REAL250004813116	0	27	-1.0	-55.96	281.03	1.29	-54.67
CC1CC(C(=O)[N-]S(=O)(=O)CCCC#N)CCC1=O	REAL250004813117	0	36	-1.0	-53.14	311.82	2.47	-50.67
N#CCCCS(=O)(=O)[N-]C(=O)C1=NN(C(F)F)C=C1	REAL250004813118	0	28	-1.0	-56.37	285.49	0.63	-55.74
CC(C)(C)OCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813119	0	34	-1.0	-56.40	299.56	1.71	-54.69
N#CCCCS(=O)(=O)[N-]C(=O)C(F)CC1=CC=CC=C1	REAL250004813120	0	34	-1.0	-52.91	318.58	4.17	-48.74
COCCCC(C)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813121	0	37	-1.0	-52.43	324.53	1.49	-50.94
CN(CC(=O)[N-]S(=O)(=O)CCCC#N)C1=CC=CC=C1	REAL250004813122	0	36	-1.0	-54.70	321.51	3.60	-51.10
CSC1=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=CC=N1	REAL250004813123	0	31	-1.0	-55.29	306.97	2.15	-53.14
COC1=NC(C)=CC=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813124	0	34	-1.0	-61.89	314.93	1.19	-60.70
CC1=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=CC(=O)N1	REAL250004813125	0	31	-1.0	-62.72	294.47	0.26	-62.46
CC(C)(C(=O)[N-]S(=O)(=O)CCCC#N)C1=CC=CN=C1	REAL250004813126	0	36	-1.0	-53.50	318.41	2.47	-51.03
CCCC(CCC)CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813127	0	42	-1.0	-52.72	348.45	4.51	-48.21
N#CCCCS(=O)(=O)[N-]C(=O)CCCC(F)(F)F	REAL250004813128	0	30	-1.0	-52.95	291.81	2.30	-50.65
CCCC(=CC(=O)[N-]S(=O)(=O)CCCC#N)CCC	REAL250004813129	0	40	-1.0	-53.38	343.46	4.64	-48.74
CC1CC(=O)CCC1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813130	0	36	-1.0	-54.45	314.50	2.52	-51.93
N#CCCCS(=O)(=O)[N-]C(=O)C=C1CCSCC1	REAL250004813131	0	33	-1.0	-51.74	301.56	3.04	-48.70
CSC(C)CCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813132	0	34	-1.0	-53.57	313.16	2.91	-50.66
C#CCCCCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813133	0	32	-1.0	-52.31	300.96	3.21	-49.10
COCC1(C(=O)[N-]S(=O)(=O)CCCC#N)CC1	REAL250004813135	0	32	-1.0	-57.04	291.76	1.58	-55.46
CC1=C(C(=O)[N-]S(=O)(=O)CCCC#N)OC=N1	REAL250004813137	0	27	-1.0	-54.01	263.41	-2.05	-56.06
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CCCC#N)O1	REAL250004813138	0	30	-1.0	-54.63	285.40	-1.31	-55.94
CN1C=NN(CC(=O)[N-]S(=O)(=O)CCCC#N)C1=O	REAL250004813139	0	31	-1.0	-66.61	299.30	1.82	-64.79
CC1=CC=CC(C)=C1CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813140	0	37	-1.0	-54.39	324.79	4.38	-50.01
CCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813141	0	34	-1.0	-58.13	312.34	1.75	-56.38
CC1=C(C(=O)[N-]S(=O)(=O)CCCC#N)C=NN1C(C)C	REAL250004813142	0	37	-1.0	-56.43	330.66	2.47	-53.96
CC(Cl)(Cl)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813143	0	24	-1.0	-46.10	262.51	1.53	-44.57
COCC(=O)N(C)CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813144	0	35	-1.0	-63.40	321.57	0.62	-62.78
N#CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CN=C1	REAL250004813145	0	33	-1.0	-52.60	306.93	2.37	-50.23
CCOC(=O)C(C)(C)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813146	0	36	-1.0	-60.57	324.63	3.26	-57.31
CC1(C)CCCC(C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004813147	0	40	-1.0	-54.64	326.84	3.79	-50.85
N#CCCCS(=O)(=O)[N-]C(=O)CCC1=CN=CC(F)=C1	REAL250004813148	0	33	-1.0	-49.86	313.36	2.44	-47.42
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC2=CN=CN2C=C1	REAL250004813149	0	31	-1.0	-58.04	295.58	4.16	-53.88
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004813149	1	32	0.0	-71.29	299.01	4.66	-66.63
COC(=O)N[C@@H](C)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813150	0	32	-1.0	-49.97	300.75	-1.64	-51.61
CC(C(=O)[N-]S(=O)(=O)CCCC#N)=C1CCCC1	REAL250004813151	0	35	-1.0	-56.47	303.52	3.72	-52.75
N#CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=NC=C1	REAL250004813152	0	33	-1.0	-51.65	306.97	2.39	-49.26
N#CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004813153	0	33	-1.0	-55.34	306.27	2.38	-52.96
C#CCOCCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813154	0	30	-1.0	-51.33	291.99	0.95	-50.38
C=C(C)C(CC(=O)[N-]S(=O)(=O)CCCC#N)OCC	REAL250004813155	0	38	-1.0	-54.54	338.94	3.12	-51.42
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813156	0	39	-1.0	-53.04	317.51	3.32	-49.72
CC1=C(CCC(=O)[N-]S(=O)(=O)CCCC#N)C=NN1C	REAL250004813157	0	37	-1.0	-54.84	332.37	2.34	-52.50
CC1CC(C(=O)[N-]S(=O)(=O)CCCC#N)CCO1	REAL250004813158	0	35	-1.0	-54.00	305.09	1.26	-52.74
CC1CCC(C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004813159	0	34	-1.0	-53.96	295.38	2.87	-51.09
CC1=C(C=CC(=O)[N-]S(=O)(=O)CCCC#N)C=NN1C	REAL250004813160	0	35	-1.0	-58.91	322.44	2.14	-56.77
CCC1=CC=C(C=CC(=O)[N-]S(=O)(=O)CCCC#N)O1	REAL250004813161	0	35	-1.0	-56.26	326.66	3.65	-52.61
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=[N+]([O-])C=C1	REAL250004813162	0	28	-1.0	-53.83	275.73	1.37	-52.46
CN(C)C1=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=CC=N1	REAL250004813163	0	35	-1.0	-56.71	318.55	2.59	-54.12
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2N=CNC2=N1	REAL250004813164	0	30	-1.0	-60.53	289.73	1.54	-58.99
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2N=CN=C2N1	REAL250004813164	1	30	-1.0	-50.25	288.73	1.75	-48.50
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC2=NNN=C2N=C1	REAL250004813165	0	29	-1.0	-51.28	283.21	-0.67	-51.95
N#CCCCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004813166	0	26	-1.0	-50.28	258.23	0.79	-49.49
CCC(C)(CC)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813167	0	36	-1.0	-54.71	301.27	2.52	-52.19
CN(C)C1=CC=C(C(=O)[N-]S(=O)(=O)CCCC#N)N=C1	REAL250004813168	0	35	-1.0	-60.86	315.29	1.24	-59.62
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CCCC#N)N=C1C	REAL250004813169	0	35	-1.0	-57.24	314.12	0.70	-56.54
N#CCCCS(=O)(=O)[N-]C(=O)C1CC12CCOC2	REAL250004813170	0	33	-1.0	-54.01	294.57	1.08	-52.93
N#CCCCS(=O)(=O)[N-]C(=O)C1=CCOCC1	REAL250004813171	0	30	-1.0	-55.46	275.39	0.55	-54.91
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)CCCC#N)C=C1	REAL250004813172	0	37	-1.0	-53.45	333.58	4.79	-48.66
COC(=O)C1(C(=O)[N-]S(=O)(=O)CCCC#N)CC1	REAL250004813173	0	31	-1.0	-52.78	293.75	2.08	-50.70
CC#CCCCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813174	0	32	-1.0	-55.01	301.29	3.39	-51.62
CC1=C(C(=O)[N-]S(=O)(=O)CCCC#N)OC(C2CC2)=N1	REAL250004813175	0	34	-1.0	-54.89	316.87	0.28	-54.61
CC1(C(=O)[N-]S(=O)(=O)CCCC#N)CCOC1	REAL250004813176	0	32	-1.0	-51.26	284.26	0.15	-51.11
CC(CCC(C)(C)C)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813177	0	42	-1.0	-53.47	346.09	4.12	-49.35
N#CCCCS(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004813178	0	32	-1.0	-53.70	284.34	2.80	-50.90
N#CCCCS(=O)(=O)[N-]C(=O)CNC(=O)C1=CC=CO1	REAL250004813179	0	32	-1.0	-52.65	309.27	-0.83	-53.48
N#CCCCS(=O)(=O)[N-]C(=O)CN1CCOCC1	REAL250004813180	0	34	-1.0	-52.38	297.17	-1.68	-54.06
CCC(C(=O)[N-]S(=O)(=O)CCCC#N)[NH+](CC)CC	REAL250004813181	0	42	0.0	-41.24	332.09	3.36	-37.88
COC1(C(=O)[N-]S(=O)(=O)CCCC#N)CCC1	REAL250004813182	0	32	-1.0	-52.94	285.29	0.59	-52.35
N#CCCCS(=O)(=O)[N-]C(=O)C1=COC(C(N)=O)=C1	REAL250004813183	0	29	-1.0	-60.60	289.21	-2.49	-63.09
N#CCCCS(=O)(=O)[N-]C(=O)C1CC2(CC(C#N)C2)C1	REAL250004813184	0	36	-1.0	-59.53	325.79	3.78	-55.75
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2C=CNC2=N1	REAL250004813185	0	31	-1.0	-62.32	295.38	1.93	-60.39
CC1(C(=O)[N-]S(=O)(=O)CCCC#N)CCCCCC1	REAL250004813186	0	40	-1.0	-50.42	308.24	4.20	-46.22
CC1=NSC=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813187	0	27	-1.0	-50.14	270.41	0.90	-49.24
CCC1=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=NN1C	REAL250004813188	0	34	-1.0	-63.41	313.54	1.65	-61.76
CN1CCOCC1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813189	0	34	-1.0	-52.68	297.36	-1.95	-54.63
CC1(C(=O)[N-]S(=O)(=O)CCCC#N)CCCOC1	REAL250004813190	0	35	-1.0	-56.27	298.91	1.01	-55.26
C#CCCCCCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813191	0	35	-1.0	-54.02	322.46	3.99	-50.03
CC1CC(C)CC(C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004813192	0	40	-1.0	-54.23	327.49	3.88	-50.35
CC1(C)CCC(C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004813193	0	37	-1.0	-54.12	314.92	3.39	-50.73
CCCN1C=C(C(=O)[N-]S(=O)(=O)CCCC#N)C=N1	REAL250004813194	0	34	-1.0	-55.50	315.75	2.09	-53.41
COC(C)CCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813195	0	34	-1.0	-53.71	305.40	0.98	-52.73
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1C1CC1	REAL250004813196	0	34	-1.0	-55.58	310.30	3.26	-52.32
C[C@H](C(=O)[N-]S(=O)(=O)CCCC#N)C1=CC=CC=C1	REAL250004813197	0	34	-1.0	-54.29	307.62	3.87	-50.42
C[C@@H](C(=O)[N-]S(=O)(=O)CCCC#N)C1=CC=CC=C1	REAL250004813198	0	34	-1.0	-54.31	307.59	3.87	-50.44
CCC1CC(C(=O)[N-]S(=O)(=O)CCCC#N)CCO1	REAL250004813199	0	38	-1.0	-53.81	325.87	2.09	-51.72
CC(C)CN1C=C(C(=O)[N-]S(=O)(=O)CCCC#N)C=N1	REAL250004813200	0	37	-1.0	-55.76	335.55	2.86	-52.90
CCC(C)C(C)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813201	0	36	-1.0	-52.36	303.27	2.82	-49.54
CC(C)OCCCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813202	0	37	-1.0	-54.36	327.98	1.91	-52.45
CN1C(=O)CC[C@H]1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813203	0	32	-1.0	-55.79	295.02	0.73	-55.06
C=CCC1(C(=O)[N-]S(=O)(=O)CCCC#N)CCC1	REAL250004813204	0	35	-1.0	-54.07	306.18	3.90	-50.17
N#CCCCS(=O)(=O)[N-]C(=O)C1=NN2CCCOC2=C1	REAL250004813205	0	33	-1.0	-61.70	305.34	-0.51	-62.21
N#CCCCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2C1	REAL250004813206	0	35	-1.0	-54.05	313.03	4.41	-49.64
COC1(CC(=O)[N-]S(=O)(=O)CCCC#N)CCC1	REAL250004813207	0	35	-1.0	-55.73	303.90	1.34	-54.39
CC1OCCCC1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813208	0	35	-1.0	-50.92	300.72	1.19	-49.73
CC(=O)C(C)(C)CCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813209	0	38	-1.0	-62.81	326.84	2.57	-60.24
N#CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004813210	0	33	-1.0	-55.34	306.27	2.38	-52.96
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CS1	REAL250004813211	0	25	-1.0	-53.10	276.37	2.20	-50.90
N#CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=NC=N1	REAL250004813212	0	32	-1.0	-52.99	301.25	2.18	-50.81
CC1(C(=O)[N-]S(=O)(=O)CCCC#N)CCCCC1	REAL250004813213	0	37	-1.0	-54.17	306.21	3.21	-50.96
N#CCCCS(=O)(=O)[N-]C(=O)C1=CSC(Cl)=C1	REAL250004813214	0	25	-1.0	-53.84	276.51	2.25	-51.59
N#CCCCS(=O)(=O)[N-]C(=O)CCCCC1=NNN=C1	REAL250004813215	0	36	-1.0	-53.98	328.88	0.78	-53.20
N#CCCCS(=O)(=O)[N-]C(=O)CCCCC1=CNN=N1	REAL250004813215	1	36	-1.0	-58.17	328.98	0.85	-57.32
COC1CCC(C(=O)[N-]S(=O)(=O)CCCC#N)CC1	REAL250004813216	0	38	-1.0	-57.21	318.78	1.72	-55.49
CCN1C=C(CC(=O)[N-]S(=O)(=O)CCCC#N)C=N1	REAL250004813217	0	34	-1.0	-56.12	315.04	2.01	-54.11
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)CCCC#N)C=N1	REAL250004813218	0	34	-1.0	-56.18	312.88	1.85	-54.33
CCC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813219	0	37	-1.0	-54.18	326.43	4.50	-49.68
COC1=CC(C)=CC=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813220	0	35	-1.0	-63.18	317.04	3.83	-59.35
N#CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CN1	REAL250004813221	0	30	-1.0	-57.22	285.74	1.75	-55.47
CC(=O)N1CC(C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004813222	0	32	-1.0	-54.38	297.51	0.09	-54.29
CC1=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=CO1	REAL250004813223	0	28	-1.0	-58.24	272.96	1.50	-56.74
C=CC(C)(CCOC)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813224	0	38	-1.0	-56.20	327.38	1.91	-54.29
N#CCCCS(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004813225	0	28	-1.0	-60.29	269.77	-0.20	-60.49
CC[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CCCC#N)CC1	REAL250004813226	0	40	-1.0	-53.64	331.92	4.18	-49.46
CC(C)C1(C)CC1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813227	0	37	-1.0	-53.87	309.57	3.39	-50.48
COC1=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=NN1C	REAL250004813228	0	32	-1.0	-60.96	295.91	-1.23	-62.19
CC1CC(C(=O)[N-]S(=O)(=O)CCCC#N)CO1	REAL250004813229	0	32	-1.0	-50.73	286.05	0.47	-50.26
CC(C)C(F)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813230	0	30	-1.0	-52.81	277.22	1.68	-51.13
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813231	0	31	-1.0	-53.88	289.06	1.78	-52.10
N#CCCCS(=O)(=O)[N-]C(=O)C1=CCCCCC1	REAL250004813232	0	35	-1.0	-56.93	299.28	3.56	-53.37
N#CCCCS(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004813233	0	28	-1.0	-54.04	271.43	1.31	-52.73
N#CCCCS(=O)(=O)[N-]C(=O)CCN1C=CN=N1	REAL250004813234	0	30	-1.0	-51.41	286.89	0.10	-51.31
COC(C(=O)[N-]S(=O)(=O)CCCC#N)C(C)C	REAL250004813235	0	34	-1.0	-55.03	302.77	1.74	-53.29
CN1CCC(C(=O)[N-]S(=O)(=O)CCCC#N)C1=O	REAL250004813236	0	32	-1.0	-58.89	292.68	0.32	-58.57
COC1(C(=O)[N-]S(=O)(=O)CCCC#N)CCCCC1	REAL250004813237	0	38	-1.0	-53.33	317.24	1.94	-51.39
CC1(C)CCCC1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813238	0	37	-1.0	-54.42	309.36	3.23	-51.19
CC(=O)CC(C)(C)CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813239	0	38	-1.0	-58.02	319.29	2.76	-55.26
N#CCCCS(=O)(=O)[N-]C(=O)C1=C2C=NC=CN2N=C1	REAL250004813240	0	30	-1.0	-57.58	290.18	0.60	-56.98
CCOC1CC(CC(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004813241	0	38	-1.0	-56.85	333.82	2.37	-54.48
CC1(C(=O)[N-]S(=O)(=O)CCCC#N)CNC(=O)C1	REAL250004813242	0	32	-1.0	-49.69	291.10	-1.59	-51.28
CN1N=CC=C1CCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813243	0	34	-1.0	-51.33	312.36	1.69	-49.64
N#CCCCS(=O)(=O)[N-]C(=O)C1(F)CCCC1	REAL250004813244	0	31	-1.0	-52.44	280.66	2.27	-50.17
CCC1=NC(C(=O)[N-]S(=O)(=O)CCCC#N)=CO1	REAL250004813245	0	30	-1.0	-56.90	289.04	-1.31	-58.21
CCOC1=NC(C(=O)[N-]S(=O)(=O)CCCC#N)=CO1	REAL250004813246	0	31	-1.0	-54.93	300.35	-2.90	-57.83
N#CCCCS(=O)(=O)[N-]C(=O)CC1C=CCCC1	REAL250004813247	0	35	-1.0	-54.59	302.84	3.49	-51.10
CC(=O)CCCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813249	0	32	-1.0	-61.85	296.88	1.83	-60.02
CC(=O)CCC(C)(C)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813250	0	38	-1.0	-64.67	329.92	2.73	-61.94
CC1CCCC1CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813251	0	37	-1.0	-53.32	308.27	3.38	-49.94
CC(C(=O)[N-]S(=O)(=O)CCCC#N)C1=CC=CC=C1	REAL250004813252	0	34	-1.0	-54.30	307.62	3.87	-50.43
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004813253	0	26	-1.0	-53.72	259.16	0.67	-53.05
CCOC1=CN=C(C(=O)[N-]S(=O)(=O)CCCC#N)C=N1	REAL250004813254	0	33	-1.0	-52.68	312.99	-1.59	-54.27
N#CCCCS(=O)(=O)[N-]C(=O)CC1CC1(Cl)Cl	REAL250004813255	0	28	-1.0	-52.10	293.07	2.92	-49.18
CC1=CC(C)=NC(C(=O)[N-]S(=O)(=O)CCCC#N)=C1	REAL250004813256	0	33	-1.0	-60.67	307.26	2.14	-58.53
N#CCCCS(=O)(=O)[N-]C(=O)C1CCC(F)C1	REAL250004813257	0	31	-1.0	-55.78	280.74	2.34	-53.44
CC1=C(C#N)C=CC=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813258	0	32	-1.0	-54.12	302.75	3.61	-50.51
N#CCCCS(=O)(=O)[N-]C(=O)C1CCCC(F)(F)C1	REAL250004813259	0	34	-1.0	-52.33	303.97	3.03	-49.30
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCCC#N)C=C1C#N	REAL250004813260	0	32	-1.0	-56.42	308.34	3.65	-52.77
CCOCC1(C(=O)[N-]S(=O)(=O)CCCC#N)CC1	REAL250004813261	0	35	-1.0	-56.95	313.61	2.57	-54.38
CC1CC(C)C(C(=O)[N-]S(=O)(=O)CCCC#N)O1	REAL250004813262	0	35	-1.0	-58.65	302.23	2.53	-56.12
N#CCCCS(=O)(=O)[N-]C(=O)COC1=CSC=C1	REAL250004813263	0	29	-1.0	-55.42	290.43	2.11	-53.31
CCC1CCCCC1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813264	0	40	-1.0	-52.40	320.86	3.87	-48.53
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813265	0	39	-1.0	-54.99	322.77	3.29	-51.70
N#CCCCS(=O)(=O)[N-]C(=O)C1CC[NH+](C2CC2)CC1	REAL250004813266	0	41	0.0	-61.67	341.06	4.13	-57.54
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004813267	0	28	-1.0	-53.12	273.82	2.05	-51.07
CCCCC(C)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813268	0	36	-1.0	-53.21	312.35	3.20	-50.01
CN1N=NC=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813269	0	27	-1.0	-50.39	262.27	-0.48	-50.87
N#CCCCS(=O)(=O)[N-]C(=O)C1CCCOCC1	REAL250004813270	0	35	-1.0	-53.67	296.46	1.16	-52.51
COC(C)(C)CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813271	0	34	-1.0	-55.13	292.74	1.43	-53.70
N#CCCCS(=O)(=O)[N-]C(=O)C1=NC=CS1	REAL250004813272	0	24	-1.0	-54.60	254.76	-0.28	-54.88
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)CCCC#N)=N1	REAL250004813273	0	30	-1.0	-60.72	295.13	1.05	-59.67
CC1=C(C(=O)[N-]S(=O)(=O)CCCC#N)C=C(C#N)O1	REAL250004813274	0	29	-1.0	-47.76	289.76	1.96	-45.80
N#CCCCS(=O)(=O)[N-]C(=O)CC1CCC(F)(F)C1	REAL250004813275	0	34	-1.0	-50.30	307.07	3.16	-47.14
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813276	0	31	-1.0	-44.32	283.16	1.78	-42.54
CCC(C)(OC)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813277	0	34	-1.0	-52.11	293.72	0.62	-51.49
N#CCCCS(=O)(=O)[N-]C(=O)C1CCC(F)(F)C1	REAL250004813278	0	31	-1.0	-50.98	287.55	2.42	-48.56
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)CCCC#N)[NH+](C)C	REAL250004813279	0	39	0.0	-46.63	310.87	2.61	-44.02
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)CCCC#N)N(C)C	REAL250004813279	1	38	-1.0	-51.03	312.13	0.63	-50.40
CCC1=C(C(=O)[N-]S(=O)(=O)CCCC#N)C=CO1	REAL250004813280	0	31	-1.0	-56.20	290.54	2.20	-54.00
N#CCCCS(=O)(=O)[N-]C(=O)C1=COC(C2CCC2)=N1	REAL250004813281	0	34	-1.0	-56.66	315.57	0.00	-56.66
N#CCCCS(=O)(=O)[N-]C(=O)CC1CCCOC1	REAL250004813282	0	35	-1.0	-54.34	301.52	1.22	-53.12
N#CCCCS(=O)(=O)[N-]C(=O)CCC1=CN=CC=N1	REAL250004813283	0	32	-1.0	-53.93	301.06	0.52	-53.41
CC1=C(C(=O)[N-]S(=O)(=O)CCCC#N)C=CN1C	REAL250004813284	0	32	-1.0	-61.77	292.68	2.72	-59.05
CC1COCCC1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813285	0	35	-1.0	-53.34	300.52	1.02	-52.32
N#CCCCS(=O)(=O)[N-]C(=O)C1CC2CCCC(C2)C1	REAL250004813286	0	41	-1.0	-55.01	327.23	4.29	-50.72
CC1=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=NS1	REAL250004813287	0	27	-1.0	-57.26	275.25	0.93	-56.33
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CCCC#N)C=CO1	REAL250004813288	0	34	-1.0	-56.95	310.54	2.83	-54.12
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=C1	REAL250004813289	0	33	-1.0	-54.77	306.23	2.39	-52.38
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)N=C1	REAL250004813290	0	27	-1.0	-49.49	280.15	1.40	-48.09
CN(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=C1	REAL250004813291	0	36	-1.0	-59.54	319.43	3.15	-56.39
N#CCCCS(=O)(=O)[N-]C(=O)C1=COC(C2CC2)=N1	REAL250004813292	0	31	-1.0	-57.15	299.02	-0.50	-57.65
CSC1(C(=O)[N-]S(=O)(=O)CCCC#N)CCC1	REAL250004813293	0	32	-1.0	-52.20	299.18	2.78	-49.42
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CCCC#N)O1	REAL250004813294	0	30	-1.0	-52.00	295.85	1.33	-50.67
CC1=CC(=O)N(CC(=O)[N-]S(=O)(=O)CCCC#N)C=C1	REAL250004813295	0	34	-1.0	-63.38	316.32	2.63	-60.75
N#CCCCS(=O)(=O)[N-]C(=O)CCOCC(F)F	REAL250004813296	0	31	-1.0	-52.87	299.22	0.72	-52.15
CC1C(=O)CCC1CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813297	0	36	-1.0	-50.06	317.52	2.66	-47.40
N#CCCCS(=O)(=O)[N-]C(=O)C1CC2=CC=C(F)C=C21	REAL250004813298	0	32	-1.0	-52.85	302.38	3.97	-48.88
N#CCCCS(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004813299	0	27	-1.0	-51.71	264.85	1.40	-50.31
N#CCCCS(=O)(=O)[N-]C(=O)CC1OCCCO1	REAL250004813300	0	33	-1.0	-54.62	296.01	0.70	-53.92
N#CCCCS(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004813301	0	30	-1.0	-55.31	277.81	-0.20	-55.51
COC(C(=O)[N-]S(=O)(=O)CCCC#N)C1CC1	REAL250004813302	0	32	-1.0	-56.60	290.93	1.91	-54.69
CC1=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=CC=N1	REAL250004813303	0	30	-1.0	-54.32	285.09	1.60	-52.72
CC(C)(C(=O)[N-]S(=O)(=O)CCCC#N)C(F)F	REAL250004813304	0	30	-1.0	-50.04	280.74	1.76	-48.28
CC(C)(C)N1C=C(C(=O)[N-]S(=O)(=O)CCCC#N)N=N1	REAL250004813305	0	36	-1.0	-56.82	327.86	0.92	-55.90
CN1N=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=C1C#N	REAL250004813306	0	29	-1.0	-55.67	291.08	0.55	-55.12
COC1(C(=O)[N-]S(=O)(=O)CCCC#N)CCCC1	REAL250004813307	0	35	-1.0	-53.48	300.31	1.18	-52.30
CN1C=CC(C=CC(=O)[N-]S(=O)(=O)CCCC#N)=C1	REAL250004813308	0	33	-1.0	-60.92	309.38	3.58	-57.34
COC1=CC(C)=CN=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813309	0	34	-1.0	-65.40	313.11	1.90	-63.50
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813310	0	37	-1.0	-54.48	317.80	2.99	-51.49
COC1=CN=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=N1	REAL250004813311	0	30	-1.0	-52.57	291.18	-2.51	-55.08
N#CCCCS(=O)(=O)[N-]C(=O)C[C@H]1CCOC1	REAL250004813312	0	32	-1.0	-52.72	285.41	0.46	-52.26
N#CCCCS(=O)(=O)[N-]C(=O)C1=C(Cl)OC=C1	REAL250004813313	0	25	-1.0	-55.57	265.73	1.22	-54.35
CSC1(C(=O)[N-]S(=O)(=O)CCCC#N)CC1	REAL250004813314	0	29	-1.0	-52.50	285.69	2.22	-50.28
COC1=CC=C(CC(=O)[N-]S(=O)(=O)CCCC#N)N=C1	REAL250004813315	0	34	-1.0	-58.87	313.74	0.99	-57.88
CCC(C)CCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813316	0	36	-1.0	-52.56	309.48	3.08	-49.48
CCOC1(C(=O)[N-]S(=O)(=O)CCCC#N)CCCC1	REAL250004813317	0	38	-1.0	-53.55	322.01	2.16	-51.39
N#CCCCS(=O)(=O)[N-]C(=O)C1=C(CC(N)=O)OC=C1	REAL250004813318	0	32	-1.0	-62.39	306.81	-1.74	-64.13
N#CCCCS(=O)(=O)[N-]C(=O)C1=C2CCCC2=CO1	REAL250004813319	0	32	-1.0	-59.65	296.14	2.59	-57.06
N#CCCCS(=O)(=O)[N-]C(=O)C1=C2CCOCC2=CO1	REAL250004813320	0	33	-1.0	-58.58	302.68	0.69	-57.89
CCC1OCCC1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813321	0	35	-1.0	-53.99	302.22	1.13	-52.86
CN1C(=O)CCC1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813322	0	32	-1.0	-54.39	290.24	0.34	-54.05
CC1=C(C(=O)[N-]S(=O)(=O)CCCC#N)N=C(C(C)C)O1	REAL250004813323	0	36	-1.0	-56.95	329.43	0.10	-56.85
CC(C)(C)CCCCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813324	0	42	-1.0	-52.24	350.41	4.38	-47.86
CC(C)(C)OCCCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813325	0	40	-1.0	-54.53	342.01	2.30	-52.23
CC1(C)CC(C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004813326	0	34	-1.0	-53.60	292.49	2.64	-50.96
CC1=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=CS1	REAL250004813327	0	28	-1.0	-57.29	281.34	2.45	-54.84
CC1=COC(C(=O)[N-]S(=O)(=O)CCCC#N)=C1C	REAL250004813328	0	31	-1.0	-57.01	289.97	1.98	-55.03
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004813329	0	35	-1.0	-55.66	318.60	4.71	-50.95
N#CCCCS(=O)(=O)[N-]C(=O)C(C1CCC1)C1CCC1	REAL250004813330	0	41	-1.0	-53.72	341.47	5.31	-48.41
N#CCCCS(=O)(=O)[N-]C(=O)COC(F)F	REAL250004813331	0	25	-1.0	-53.49	255.00	-0.02	-53.51
N#CCCCS(=O)(=O)[N-]C(=O)C1=C(Cl)C=CS1	REAL250004813332	0	25	-1.0	-55.64	273.21	2.18	-53.46
CC1=C(C(=O)[N-]S(=O)(=O)CCCC#N)C=C(C(C)C)O1	REAL250004813333	0	37	-1.0	-55.95	334.83	3.70	-52.25
COCC1(C(=O)[N-]S(=O)(=O)CCCC#N)CCC1	REAL250004813334	0	35	-1.0	-56.64	307.22	1.79	-54.85
CCCC1=NC(C(=O)[N-]S(=O)(=O)CCCC#N)=CO1	REAL250004813335	0	33	-1.0	-56.33	310.55	-0.55	-56.88
N#CCCCS(=O)(=O)[N-]C(=O)C1=COC(CC2CC2)=N1	REAL250004813336	0	34	-1.0	-56.45	320.65	0.23	-56.22
CN1N=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=N1	REAL250004813337	0	27	-1.0	-55.21	267.06	-1.20	-56.41
N#CCCCS(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004813338	0	32	0.0	-63.26	298.75	4.66	-58.60
N#CCCCS(=O)(=O)[N-]C(=O)C1=CN2C=NC=C2C=C1	REAL250004813338	1	31	-1.0	-52.91	295.33	4.15	-48.76
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813339	0	31	-1.0	-58.01	294.92	2.11	-55.90
COC1(C(=O)[N-]S(=O)(=O)CCCC#N)CCOCC1	REAL250004813340	0	36	-1.0	-54.22	299.05	1.29	-52.93
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CCCC#N)OC=C1	REAL250004813341	0	34	-1.0	-57.96	309.53	2.64	-55.32
CSCC(C)(C)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813342	0	34	-1.0	-51.36	310.89	2.61	-48.75
CN1N=C(C(=O)[N-]S(=O)(=O)CCCC#N)C=C1Cl	REAL250004813343	0	28	-1.0	-56.72	288.17	0.78	-55.94
N#CCCCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCCN12	REAL250004813344	0	35	-1.0	-59.42	310.27	3.09	-56.33
CC1(C(=O)[N-]S(=O)(=O)CCCC#N)CC=CCC1	REAL250004813345	0	35	-1.0	-53.13	301.06	3.16	-49.97
N#CCCCS(=O)(=O)[N-]C(=O)C1=CN(CC2CC2)N=N1	REAL250004813346	0	34	-1.0	-56.27	320.60	1.39	-54.88
CC1=C(C(=O)[N-]S(=O)(=O)CCCC#N)C=CS1	REAL250004813347	0	28	-1.0	-55.55	277.62	2.38	-53.17
CC1=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=NN1C(C)C	REAL250004813348	0	37	-1.0	-64.12	333.70	2.46	-61.66
CN1N=CC(CCC(=O)[N-]S(=O)(=O)CCCC#N)=N1	REAL250004813349	0	33	-1.0	-53.90	308.95	0.32	-53.58
N#CCCCS(=O)(=O)[N-]C(=O)CC1CCC2CC21	REAL250004813350	0	35	-1.0	-52.81	302.30	3.65	-49.16
CC1=CC=C(F)C(CC(=O)[N-]S(=O)(=O)CCCC#N)=C1	REAL250004813351	0	34	-1.0	-56.80	317.52	4.05	-52.75
CC1=CN=CC(CCC(=O)[N-]S(=O)(=O)CCCC#N)=C1	REAL250004813352	0	36	-1.0	-52.45	328.38	3.02	-49.43
N#CCCCS(=O)(=O)[N-]C(=O)CCC1=CN=CN=C1	REAL250004813353	0	32	-1.0	-50.59	301.73	2.16	-48.43
CC1=C(C(=O)[N-]S(=O)(=O)CCCC#N)OC(C(C)C)=N1	REAL250004813354	0	36	-1.0	-54.29	327.71	0.05	-54.24
N#CCCCS(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004813355	0	25	-1.0	-51.99	254.19	1.30	-50.69
N#CCCCS(=O)(=O)[N-]C(=O)CCCC(=O)C1CC1	REAL250004813356	0	36	-1.0	-61.40	328.00	3.42	-57.98
CC(C)(C(=O)[N-]S(=O)(=O)CCCC#N)C1CCC1	REAL250004813357	0	37	-1.0	-54.96	309.74	3.26	-51.70
N#CCCCS(=O)(=O)[N-]C(=O)CSC(F)F	REAL250004813358	0	25	-1.0	-51.65	266.90	1.20	-50.45
CC(=O)C1=CN(CC(=O)[N-]S(=O)(=O)CCCC#N)N=N1	REAL250004813359	0	32	-1.0	-57.22	310.71	-0.11	-57.33
CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813360	0	37	-1.0	-54.62	324.73	3.91	-50.71
N#CCCCS(=O)(=O)[N-]C(=O)CCC1CCC(=O)N1	REAL250004813361	0	35	-1.0	-56.67	314.40	-0.17	-56.84
CC1CCC(C(=O)[N-]S(=O)(=O)CCCC#N)CC1C	REAL250004813362	0	40	-1.0	-54.36	323.87	3.77	-50.59
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813363	0	33	-1.0	-52.05	298.70	0.97	-51.08
CC(C)CCCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813364	0	36	-1.0	-52.52	312.75	3.20	-49.32
CCCC1CCCC1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813365	0	40	-1.0	-55.31	336.16	4.34	-50.97
CN1N=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=C1Cl	REAL250004813366	0	28	-1.0	-53.76	286.47	0.79	-52.97
CC(C)(CCC(=O)[N-]S(=O)(=O)CCCC#N)[N+](=O)[O-]	REAL250004813367	0	35	-1.0	-56.04	314.06	2.40	-53.64
N#CCCCS(=O)(=O)[N-]C(=O)C1=CSC(C#N)=C1	REAL250004813368	0	26	-1.0	-53.59	280.11	2.17	-51.42
N#CCCCS(=O)(=O)[N-]C(=O)C1=NSC=C1	REAL250004813369	0	24	-1.0	-56.64	253.30	0.12	-56.52
CCC1CCCC1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813370	0	37	-1.0	-54.62	309.97	3.39	-51.23
C#CCOC(C)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813371	0	30	-1.0	-58.40	291.28	1.83	-56.57
N#CCCCS(=O)(=O)[N-]C(=O)C=CC1CCOC1	REAL250004813372	0	33	-1.0	-53.94	300.40	1.05	-52.89
N#CCCCS(=O)(=O)[N-]C(=O)C1=NN2CCCC2=C1	REAL250004813373	0	32	-1.0	-65.50	296.01	1.27	-64.23
CC1CCCC1(C)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813374	0	37	-1.0	-54.94	307.52	3.60	-51.34
CC1=C(C(=O)[N-]S(=O)(=O)CCCC#N)C=C(C#N)N1	REAL250004813375	0	30	-1.0	-52.51	293.80	1.37	-51.14
N#CCCCS(=O)(=O)[N-]C(=O)C1=C2CCCN2N=C1	REAL250004813376	0	32	-1.0	-59.48	296.45	1.26	-58.22
CC(C)(C(=O)[N-]S(=O)(=O)CCCC#N)C(C)(F)F	REAL250004813377	0	33	-1.0	-60.15	294.15	2.15	-58.00
N#CCCCS(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004813378	0	29	-1.0	-53.84	285.80	2.50	-51.34
N#CCCCS(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CCC1	REAL250004813379	0	31	-1.0	-50.12	291.89	2.75	-47.37
CN1C=CC(CCC(=O)[N-]S(=O)(=O)CCCC#N)=N1	REAL250004813380	0	34	-1.0	-57.52	314.91	1.85	-55.67
CC1=C(CC(=O)[N-]S(=O)(=O)CCCC#N)C=NN1C	REAL250004813381	0	34	-1.0	-56.42	312.01	1.59	-54.83
CC1=CC(C#N)=CN=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813382	0	31	-1.0	-51.52	301.03	1.88	-49.64
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004813383	0	32	-1.0	-54.92	294.88	3.40	-51.52
COC1CCCC(C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004813384	0	38	-1.0	-52.93	318.78	1.72	-51.21
CCN1N=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=N1	REAL250004813385	0	30	-1.0	-55.35	288.88	-0.36	-55.71
CNC(=O)NCCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813386	0	33	-1.0	-60.63	306.34	-2.66	-63.29
CC1=C(C(=O)[N-]S(=O)(=O)CCCC#N)C(C2CC2)=NO1	REAL250004813387	0	34	-1.0	-53.84	320.95	3.12	-50.72
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813388	0	34	-1.0	-53.90	300.27	2.66	-51.24
CC(C)(C)N1C=NC(C(=O)[N-]S(=O)(=O)CCCC#N)=N1	REAL250004813389	0	36	-1.0	-66.33	326.93	2.89	-63.44
CC(C(=O)[N-]S(=O)(=O)CCCC#N)C(C)(F)F	REAL250004813390	0	30	-1.0	-58.51	278.79	1.79	-56.72
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813391	0	30	-1.0	-50.79	284.09	0.38	-50.41
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)CCCC#N)=N1	REAL250004813392	0	33	-1.0	-55.56	307.47	0.19	-55.37
N#CCCCS(=O)(=O)[N-]C(=O)CCN1C=NC=CC1=O	REAL250004813393	0	33	-1.0	-57.20	310.89	2.14	-55.06
N#CCCCS(=O)(=O)[N-]C(=O)C(F)=C1CCCC1	REAL250004813394	0	32	-1.0	-53.02	292.14	3.00	-50.02
N#CCCCS(=O)(=O)[N-]C(=O)C1CC2CCC1CC2	REAL250004813395	0	38	-1.0	-54.40	309.01	3.71	-50.69
CC1=C(C(=O)[N-]S(=O)(=O)CCCC#N)C=CN1C(C)C	REAL250004813396	0	38	-1.0	-61.14	333.58	4.14	-57.00
CC1=CSC(C(=O)[N-]S(=O)(=O)CCCC#N)=C1	REAL250004813398	0	28	-1.0	-56.14	281.13	2.36	-53.78
CCCC(OC)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813399	0	34	-1.0	-54.56	306.45	1.93	-52.63
CN1C=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=N1	REAL250004813400	0	28	-1.0	-63.03	272.17	0.43	-62.60
N#CCCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1Cl	REAL250004813401	0	27	-1.0	-58.80	276.70	1.34	-57.46
N#CCCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)OC=N1	REAL250004813402	0	31	-1.0	-58.94	295.34	-0.47	-59.41
N#CCCCS(=O)(=O)[N-]C(=O)C1=C(F)C=CS1	REAL250004813403	0	25	-1.0	-60.61	264.60	1.75	-58.86
COCC(C)C(C)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813404	0	37	-1.0	-53.62	317.97	1.28	-52.34
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813405	0	34	-1.0	-54.50	305.50	3.37	-51.13
N#CCCCS(=O)(=O)[N-]C(=O)C1=CN=CS1	REAL250004813406	0	24	-1.0	-54.53	254.46	-0.17	-54.70
N#CCCCS(=O)(=O)[N-]C(=O)C1=C2OCCCN2N=C1	REAL250004813407	0	33	-1.0	-63.99	304.35	-0.01	-64.00
COC(C)(C(=O)[N-]S(=O)(=O)CCCC#N)C1CC1	REAL250004813408	0	35	-1.0	-57.53	303.60	2.71	-54.82
COC1CCCCC1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813409	0	38	-1.0	-55.88	323.92	2.84	-53.04
CC1=NC(C(=O)[N-]S(=O)(=O)CCCC#N)=C(C)O1	REAL250004813410	0	30	-1.0	-57.32	285.54	-1.30	-58.62
N#CCCCS(=O)(=O)[N-]C(=O)CCCC1CC1	REAL250004813411	0	34	-1.0	-52.53	305.29	3.48	-49.05
N#CCCCS(=O)(=O)[N-]C(=O)CCC1=NC=CC=N1	REAL250004813412	0	32	-1.0	-57.40	302.06	1.35	-56.05
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC2=CN=CC=C2O1	REAL250004813413	0	30	-1.0	-53.93	292.61	1.31	-52.62
N#CCCCS(=O)(=O)[N-]C(=O)CCC1=CN=CS1	REAL250004813414	0	30	-1.0	-51.62	296.85	1.38	-50.24
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)CCCC#N)N=N1	REAL250004813415	0	33	-1.0	-56.35	308.03	0.35	-56.00
CC(C)(CC(=O)[N-]S(=O)(=O)CCCC#N)C1CC1	REAL250004813416	0	37	-1.0	-50.30	307.58	3.41	-46.89
N#CCCCS(=O)(=O)[N-]C(=O)CN1CCCCC1=O	REAL250004813417	0	35	-1.0	-61.16	311.16	1.66	-59.50
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CCCC#N)O1	REAL250004813418	0	33	-1.0	-54.28	306.89	-0.55	-54.83
N#CCCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)N=CO1	REAL250004813419	0	31	-1.0	-55.81	294.99	-0.41	-56.22
N#CCCCS(=O)(=O)[N-]C(=O)C1(F)CCCCC1	REAL250004813420	0	34	-1.0	-52.64	297.59	2.86	-49.78
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=N1	REAL250004813421	0	28	-1.0	-55.72	285.12	1.17	-54.55
N#CCCCS(=O)(=O)[N-]C(=O)CC1CCCC(=O)N1	REAL250004813422	0	35	-1.0	-57.85	308.41	-0.03	-57.88
N#CCCCS(=O)(=O)[N-]C(=O)C1CCCSC1	REAL250004813423	0	32	-1.0	-50.83	292.65	2.64	-48.19
N#CCCCS(=O)(=O)[N-]C(=O)C1=NN2CCOC2=C1	REAL250004813424	0	30	-1.0	-60.85	286.98	-1.63	-62.48
C#CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813425	0	33	-1.0	-56.63	315.85	4.42	-52.21
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)CCCC#N)N=C1	REAL250004813426	0	36	-1.0	-58.21	324.55	2.74	-55.47
CN1C=C(C(=O)[N-]S(=O)(=O)CCCC#N)N=N1	REAL250004813427	0	27	-1.0	-56.74	267.68	-1.04	-57.78
C[C@H](CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813428	0	37	-1.0	-53.32	328.46	4.62	-48.70
CC1=NSC(C)=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813429	0	30	-1.0	-51.57	296.14	1.49	-50.08
N#CCCCS(=O)(=O)[N-]C(=O)C1=CON=C1C1CC1	REAL250004813430	0	31	-1.0	-53.96	296.54	2.27	-51.69
N#CCCCS(=O)(=O)[N-]C(=O)C1=CN(CCF)N=C1	REAL250004813431	0	31	-1.0	-53.95	300.84	1.47	-52.48
COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CCCC#N)N1	REAL250004813432	0	32	-1.0	-52.05	311.87	0.91	-51.14
CN1C=NC=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813433	0	28	-1.0	-57.62	267.43	2.28	-55.34
CN1C=C(C(=O)[N-]S(=O)(=O)CCCC#N)C(C2CC2)=N1	REAL250004813434	0	35	-1.0	-59.88	322.37	2.60	-57.28
CCCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CCCC#N)O1	REAL250004813435	0	36	-1.0	-53.74	328.40	0.22	-53.52
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CCCC#N)C=N1	REAL250004813436	0	33	-1.0	-54.31	307.15	2.17	-52.14
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813437	0	32	-1.0	-52.56	294.57	2.66	-49.90
COCCC(C)(C)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813438	0	37	-1.0	-56.34	319.01	1.13	-55.21
COC1=CC=CN=C1CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813439	0	34	-1.0	-60.61	314.06	0.87	-59.74
N#CCCCS(=O)(=O)[N-]C(=O)C1(F)CCOC1	REAL250004813440	0	29	-1.0	-52.53	270.82	-0.32	-52.85
N#CCCCS(=O)(=O)[N-]C(=O)C1(CCF)CC1	REAL250004813441	0	31	-1.0	-52.35	290.18	2.48	-49.87
CCC1=C(C(=O)[N-]S(=O)(=O)CCCC#N)C=CN1C	REAL250004813442	0	35	-1.0	-62.31	314.17	3.44	-58.87
CC(C)(C(=O)[N-]S(=O)(=O)CCCC#N)C1CC1	REAL250004813443	0	34	-1.0	-54.64	294.64	2.81	-51.83
N#CCCCS(=O)(=O)[N-]C(=O)CN1C=C(Cl)C=N1	REAL250004813444	0	28	-1.0	-55.58	287.98	1.30	-54.28
N#CCCCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCCC1	REAL250004813445	0	34	-1.0	-52.11	303.18	2.97	-49.14
CC1(CC(=O)[N-]S(=O)(=O)CCCC#N)CCCC1	REAL250004813446	0	37	-1.0	-51.72	308.39	3.39	-48.33
N#CCCCS(=O)(=O)[N-]C(=O)COCC1=CC=NC=C1	REAL250004813447	0	34	-1.0	-57.23	320.05	1.87	-55.36
N#CCCCCCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813448	0	34	-1.0	-57.75	316.03	3.21	-54.54
N#CCCCS(=O)(=O)[N-]C(=O)CC1(C(F)(F)F)CC1	REAL250004813449	0	31	-1.0	-51.69	296.04	2.65	-49.04
CCOC1CC(C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004813450	0	35	-1.0	-52.94	312.62	1.60	-51.34
N#CCCCS(=O)(=O)[N-]C(=O)COCC1=CC=CN=C1	REAL250004813451	0	34	-1.0	-58.09	320.01	1.85	-56.24
CN1C=C([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)CCCC#N)C=N1	REAL250004813452	0	35	-1.0	-56.09	323.07	2.53	-53.56
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CN=C1	REAL250004813453	0	34	-1.0	-54.42	313.50	2.92	-51.50
N#CCCCS(=O)(=O)[N-]C(=O)CC1CCC(=O)NC1	REAL250004813454	0	35	-1.0	-52.70	307.54	-0.40	-53.10
N#CCCCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1C1CC1	REAL250004813455	0	33	-1.0	-50.69	305.47	3.04	-47.65
N#CCCCS(=O)(=O)[N-]C(=O)COCC1CCCC1	REAL250004813456	0	38	-1.0	-55.99	330.63	3.32	-52.67
N#CCCCS(=O)(=O)[N-]C(=O)CC1CC2CCC1O2	REAL250004813457	0	36	-1.0	-52.85	308.78	1.55	-51.30
N#CCCCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CCC1	REAL250004813458	0	38	-1.0	-52.92	315.26	4.20	-48.72
CC1(C)CC=C(C(=O)[N-]S(=O)(=O)CCCC#N)CC1	REAL250004813459	0	38	-1.0	-56.47	320.03	3.91	-52.56
CC1CC=C(C(=O)[N-]S(=O)(=O)CCCC#N)CC1	REAL250004813460	0	35	-1.0	-56.26	304.90	3.58	-52.68
CN1N=CC(C2CC2)=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813550	0	35	-1.0	-55.13	315.56	3.01	-52.12
CC1(C)OCC2CC21C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813551	0	36	-1.0	-51.81	312.25	1.85	-49.96
CC(=CC(=O)[N-]S(=O)(=O)CCCC#N)C(C)(C)C	REAL250004813552	0	37	-1.0	-54.42	314.27	3.27	-51.15
CN1C=C(C=CC(=O)[N-]S(=O)(=O)CCCC#N)N=N1	REAL250004813553	0	31	-1.0	-60.67	301.35	0.42	-60.25
N#CCCCS(=O)(=O)[N-]C(=O)CN1C=C(C2CC2)C=N1	REAL250004813554	0	35	-1.0	-58.70	322.21	2.92	-55.78
N#CCCCS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004813555	0	32	-1.0	-49.25	302.95	3.19	-46.06
N#CCCCS(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004813556	0	32	-1.0	-53.39	283.17	2.91	-50.48
CC(=CC(=O)[N-]S(=O)(=O)CCCC#N)C1=CC=CO1	REAL250004813557	0	32	-1.0	-53.59	300.19	2.69	-50.90
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C(F)F	REAL250004813558	0	28	-1.0	-55.20	278.44	1.36	-53.84
CC(C)C1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813559	0	37	-1.0	-57.69	325.14	4.43	-53.26
CC1=NN(C(C)CC(=O)[N-]S(=O)(=O)CCCC#N)C=C1	REAL250004813560	0	37	-1.0	-52.51	329.58	2.36	-50.15
N#CCCCS(=O)(=O)[N-]C(=O)C1CCCC2CC21	REAL250004813561	0	35	-1.0	-53.96	299.93	3.48	-50.48
N#CCCCS(=O)(=O)[N-]C(=O)CCCC1=CC=CN=C1	REAL250004813562	0	36	-1.0	-55.20	328.43	3.15	-52.05
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(CF)C=C1	REAL250004813563	0	31	-1.0	-57.63	296.30	3.58	-54.05
COC(C(=O)[N-]S(=O)(=O)CCCC#N)C1CCOC1	REAL250004813564	0	36	-1.0	-55.41	311.31	0.76	-54.65
N#CCCCS(=O)(=O)[N-]C(=O)CCC1CC1(F)F	REAL250004813565	0	31	-1.0	-53.53	295.84	2.84	-50.69
COCCCOCCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813566	0	38	-1.0	-51.15	341.38	0.27	-50.88
COCC1=CN=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=C1	REAL250004813567	0	34	-1.0	-55.46	318.38	0.68	-54.78
CC1=C(CC(=O)[N-]S(=O)(=O)CCCC#N)OC=C1	REAL250004813568	0	31	-1.0	-55.52	292.00	2.12	-53.40
N#CCCCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCN12	REAL250004813569	0	32	-1.0	-61.54	296.11	2.16	-59.38
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813570	0	36	-1.0	-51.75	317.64	3.18	-48.57
CC1=NC=C(C(=O)[N-]S(=O)(=O)CCCC#N)C(N)=N1	REAL250004813571	0	31	-1.0	-50.06	290.38	-0.25	-50.31
N#CCCCS(=O)(=O)[N-]C(=O)C1=C2CCCCN2C=C1	REAL250004813572	0	36	-1.0	-63.83	316.41	3.89	-59.94
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)C=C1	REAL250004813573	0	35	-1.0	-57.09	317.51	4.87	-52.22
COC(C(=O)[N-]S(=O)(=O)CCCC#N)C1CCCC1	REAL250004813574	0	38	-1.0	-56.85	319.48	3.37	-53.48
CC(CC1=CC=CO1)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813575	0	34	-1.0	-52.46	310.83	2.84	-49.62
CC1(C)CCC1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813576	0	34	-1.0	-54.78	294.13	2.59	-52.19
N#CCCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCCCC2	REAL250004813577	0	41	-1.0	-54.36	337.08	4.57	-49.79
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813578	0	35	-1.0	-58.47	300.93	2.49	-55.98
CC(CC(=O)[N-]S(=O)(=O)CCCC#N)C1CCCO1	REAL250004813579	0	38	-1.0	-53.20	320.70	1.97	-51.23
N#CCCCS(=O)(=O)[N-]C(=O)C1=NOC2=C1COCC2	REAL250004813580	0	32	-1.0	-57.35	298.25	0.25	-57.10
N#CCCCS(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=N1	REAL250004813581	0	31	-1.0	-56.75	297.51	0.49	-56.26
CC(F)(F)C1(C(=O)[N-]S(=O)(=O)CCCC#N)CC1	REAL250004813582	0	31	-1.0	-50.28	293.12	2.53	-47.75
N#CCCCS(=O)(=O)[N-]C(=O)COCC(F)F	REAL250004813583	0	28	-1.0	-61.15	278.27	0.89	-60.26
CC1=CCC(C)(C(=O)[N-]S(=O)(=O)CCCC#N)CC1	REAL250004813584	0	38	-1.0	-53.77	322.02	3.78	-49.99
CC(C)(C)O[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813585	0	38	-1.0	-53.19	332.06	2.21	-50.98
N#CCCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1F	REAL250004813586	0	27	-1.0	-63.54	268.72	0.94	-62.60
CC1=COC=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813587	0	28	-1.0	-57.87	269.92	1.32	-56.55
COCC(OC)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813588	0	32	-1.0	-54.31	294.12	-0.22	-54.53
N#CCCCS(=O)(=O)[N-]C(=O)C1=CN=C2COCCN12	REAL250004813589	0	33	-1.0	-57.67	301.50	0.68	-56.99
CC(CC(=O)[N-]S(=O)(=O)CCCC#N)C1=CC=CO1	REAL250004813591	0	34	-1.0	-51.52	309.52	2.81	-48.71
N#CCCCS(=O)(=O)[N-]C(=O)C1C2CCCCCCC21	REAL250004813592	0	41	-1.0	-54.99	327.01	4.61	-50.38
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC2=NN=NN2C=C1	REAL250004813593	0	29	-1.0	-51.82	285.08	0.88	-50.94
N#CCCCS(=O)(=O)[N-]C(=O)C1CCC(C2CC2)CC1	REAL250004813594	0	41	-1.0	-53.42	343.54	4.97	-48.45
CCCC(OCC)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813595	0	37	-1.0	-55.24	327.97	2.93	-52.31
COC1CC(C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004813596	0	32	-1.0	-53.10	290.78	0.64	-52.46
CCOC(C(=O)[N-]S(=O)(=O)CCCC#N)C1CC1	REAL250004813597	0	35	-1.0	-57.09	314.80	3.12	-53.97
N#CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CS1	REAL250004813598	0	29	-1.0	-55.26	290.88	2.94	-52.32
CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=C1	REAL250004813599	0	37	-1.0	-58.74	328.50	4.67	-54.07
N#CCCCS(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=C1	REAL250004813600	0	32	-1.0	-56.44	302.36	1.99	-54.45
CC(CC(=O)[N-]S(=O)(=O)CCCC#N)C1=CC=NC=C1	REAL250004813601	0	36	-1.0	-51.20	320.85	2.81	-48.39
N#CCCCS(=O)(=O)[N-]C(=O)CC1=CSC=N1	REAL250004813602	0	27	-1.0	-57.50	274.18	0.52	-56.98
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	REAL250004813603	0	27	-1.0	-53.27	263.12	-3.04	-56.31
N#CCCCS(=O)(=O)[N-]C(=O)C1CCCC2(CC2)C1	REAL250004813604	0	38	-1.0	-54.51	324.27	4.21	-50.30
CCCN1N=CC=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813605	0	34	-1.0	-54.05	310.56	2.53	-51.52
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813606	0	31	-1.0	-53.71	292.61	2.92	-50.79
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813606	1	32	0.0	-49.95	296.03	3.44	-46.51
COC1=CC=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=C1C	REAL250004813607	0	35	-1.0	-57.90	312.33	2.77	-55.13
CCC1=CNC(=O)C(C(=O)[N-]S(=O)(=O)CCCC#N)=C1	REAL250004813608	0	34	-1.0	-69.40	313.91	1.43	-67.97
CN1N=CC(Cl)=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813609	0	28	-1.0	-52.21	282.27	1.42	-50.79
CC1=CC(C)=CC(CC(=O)[N-]S(=O)(=O)CCCC#N)=C1	REAL250004813610	0	37	-1.0	-54.74	333.52	4.67	-50.07
CCOC1(C(=O)[N-]S(=O)(=O)CCCC#N)CCC1	REAL250004813611	0	35	-1.0	-53.49	307.22	1.56	-51.93
CCCCC(C(=O)[N-]S(=O)(=O)CCCC#N)C(C)C	REAL250004813612	0	42	-1.0	-52.77	343.51	4.82	-47.95
COC(C(=O)[N-]S(=O)(=O)CCCC#N)C1CCC1	REAL250004813613	0	35	-1.0	-55.27	309.73	2.55	-52.72
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21	REAL250004813614	0	30	-1.0	-53.57	276.74	0.51	-53.06
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL250004813615	0	32	-1.0	-53.98	284.95	2.98	-51.00
N#CCCCS(=O)(=O)[N-]C(=O)C1CCC2(CC2)CC1	REAL250004813616	0	38	-1.0	-53.75	324.23	4.21	-49.54
CN1C=C(Cl)C(C(=O)[N-]S(=O)(=O)CCCC#N)=N1	REAL250004813617	0	28	-1.0	-61.68	287.29	0.92	-60.76
N#CCCCS(=O)(=O)[N-]C(=O)C1=C(Cl)SC=C1	REAL250004813618	0	25	-1.0	-55.86	273.23	2.19	-53.67
CC(=CC(=O)[N-]S(=O)(=O)CCCC#N)C1=CC=CS1	REAL250004813619	0	32	-1.0	-52.83	309.23	3.66	-49.17
N#CCCCS(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004813620	0	32	-1.0	-54.27	289.34	3.01	-51.26
CN1C=C(CCC(=O)[N-]S(=O)(=O)CCCC#N)N=N1	REAL250004813621	0	33	-1.0	-57.88	308.88	0.63	-57.25
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813622	0	31	-1.0	-56.94	292.67	1.26	-55.68
N#CCCCS(=O)(=O)[N-]C(=O)CC1=CC(C2CC2)=NO1	REAL250004813623	0	34	-1.0	-55.05	317.78	3.03	-52.02
N#CCCCS(=O)(=O)[N-]C(=O)C1=CSC=C1Cl	REAL250004813624	0	25	-1.0	-56.50	273.20	2.13	-54.37
CCC(CC(=O)[N-]S(=O)(=O)CCCC#N)C(C)(C)C	REAL250004813625	0	42	-1.0	-51.85	332.54	3.69	-48.16
CCC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813626	0	34	-1.0	-52.28	308.68	4.12	-48.16
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)O1	REAL250004813627	0	28	-1.0	-54.54	285.35	1.76	-52.78
N#CCCCS(=O)(=O)[N-]C(=O)C1=C(C(F)F)N=CO1	REAL250004813628	0	27	-1.0	-54.25	273.18	-1.80	-56.05
CC1=NC=C(C=CC(=O)[N-]S(=O)(=O)CCCC#N)S1	REAL250004813629	0	31	-1.0	-55.17	307.90	1.83	-53.34
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=NN21	REAL250004813630	0	30	-1.0	-55.98	289.52	1.82	-54.16
N#CCCCS(=O)(=O)[N-]C(=O)C1=CN2CCOCC2=N1	REAL250004813631	0	33	-1.0	-62.76	304.82	0.40	-62.36
CCOC(C(=O)[N-]S(=O)(=O)CCCC#N)C(C)C	REAL250004813632	0	37	-1.0	-56.06	320.35	3.07	-52.99
CC(=O)N[C@@H](C(=O)[N-]S(=O)(=O)CCCC#N)C(C)C	REAL250004813633	0	37	-1.0	-50.10	318.24	0.70	-49.40
CC(C)[C@H](NC=O)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813634	0	34	-1.0	-50.38	301.91	0.13	-50.25
CC1=NOC=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813635	0	27	-1.0	-52.22	264.80	0.69	-51.53
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813636	0	30	-1.0	-52.33	286.28	1.42	-50.91
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004813637	0	32	-1.0	-53.98	303.06	2.97	-51.01
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)O1	REAL250004813638	0	33	-1.0	-71.24	304.76	-1.53	-72.77
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813639	0	34	-1.0	-50.65	303.57	-0.49	-51.14
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1	REAL250004813640	0	28	-1.0	-59.29	269.18	1.61	-57.68
CN1C(=O)OCC1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813641	0	30	-1.0	-53.35	282.84	-0.39	-53.74
N#CCCCS(=O)(=O)[N-]C(=O)C1=NC=C2C=CC=CN21	REAL250004813642	0	31	-1.0	-64.24	293.98	3.09	-61.15
CC(C)C1=NOC=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813643	0	33	-1.0	-53.03	306.16	2.01	-51.02
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)CCCC#N)S1	REAL250004813644	0	31	-1.0	-55.98	298.23	3.11	-52.87
N#CCCCS(=O)(=O)[N-]C(=O)C12CC1CCCC2	REAL250004813645	0	35	-1.0	-56.48	300.27	3.48	-53.00
N#CCCCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCC1	REAL250004813646	0	31	-1.0	-57.42	286.64	2.66	-54.76
CC1OC(C)C(C(=O)[N-]S(=O)(=O)CCCC#N)C1C	REAL250004813647	0	38	-1.0	-55.82	320.09	2.39	-53.43
N#CCCCS(=O)(=O)[N-]C(=O)[C@]12CCC[C@H]1OCC2	REAL250004813648	0	36	-1.0	-54.79	307.71	1.47	-53.32
CCOC(C)(C)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813649	0	34	-1.0	-57.77	298.99	1.70	-56.07
CSC1=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=CO1	REAL250004813650	0	29	-1.0	-57.40	295.51	1.88	-55.52
N#CCCCS(=O)(=O)[N-]C(=O)C1=COC(C(F)F)=C1	REAL250004813651	0	28	-1.0	-58.11	286.10	1.78	-56.33
N#CCCCS(=O)(=O)[N-]C(=O)C1CC(C2CC2)C1	REAL250004813652	0	35	-1.0	-55.09	309.44	3.80	-51.29
CC(=O)N1CCC[C@H]1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813653	0	35	-1.0	-67.97	313.01	1.16	-66.81
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CSC=C1	REAL250004813654	0	32	-1.0	-54.21	309.36	3.67	-50.54
N#CCCCS(=O)(=O)[N-]C(=O)C1(F)CCOCC1	REAL250004813655	0	32	-1.0	-51.80	288.91	0.49	-51.31
CC1C(C(=O)[N-]S(=O)(=O)CCCC#N)C1C1CC1	REAL250004813656	0	35	-1.0	-54.47	303.19	3.86	-50.61
N#CCCCS(=O)(=O)[N-]C(=O)C1CCCC12CC2	REAL250004813657	0	35	-1.0	-55.05	304.32	3.42	-51.63
CC1(C(=O)[N-]S(=O)(=O)CCCC#N)CC2CCC1C2	REAL250004813658	0	38	-1.0	-56.71	311.68	3.52	-53.19
COC1=CN=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=C1C	REAL250004813659	0	34	-1.0	-53.59	307.76	0.94	-52.65
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813660	0	34	-1.0	-49.93	302.40	2.11	-47.82
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004813661	0	26	-1.0	-57.19	259.19	-0.23	-57.42
COC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813662	0	31	-1.0	-65.36	291.67	1.26	-64.10
CC1CC(C(=O)[N-]S(=O)(=O)CCCC#N)C(C)O1	REAL250004813663	0	35	-1.0	-51.64	302.91	1.10	-50.54
N#CCCCS(=O)(=O)[N-]C(=O)C1CC2CC1C1CC12	REAL250004813664	0	36	-1.0	-53.59	294.29	3.27	-50.32
CCN1C=C(C(=O)[N-]S(=O)(=O)CCCC#N)C(C)=N1	REAL250004813665	0	34	-1.0	-58.09	312.37	1.90	-56.19
N#CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)N=C1	REAL250004813666	0	31	-1.0	-50.94	306.51	1.86	-49.08
CC(C(=O)[N-]S(=O)(=O)CCCC#N)C(C)C(C)(C)C	REAL250004813667	0	42	-1.0	-53.33	325.05	3.47	-49.86
CCC1(C(=O)[N-]S(=O)(=O)CCCC#N)CCNC1=O	REAL250004813668	0	35	-1.0	-52.63	301.66	-0.23	-52.86
CC1=NN(CC(C)C(=O)[N-]S(=O)(=O)CCCC#N)C=C1	REAL250004813669	0	37	-1.0	-52.62	334.44	2.69	-49.93
CC1=CN=C(F)C(C(=O)[N-]S(=O)(=O)CCCC#N)=C1	REAL250004813670	0	30	-1.0	-60.99	289.32	1.56	-59.43
CC1=CC(F)=NC=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813671	0	30	-1.0	-48.45	285.95	1.55	-46.90
N#CCCCS(=O)(=O)[N-]C(=O)C1=COC(C#N)=C1	REAL250004813672	0	26	-1.0	-51.32	271.86	1.20	-50.12
N#CCCCS(=O)(=O)[N-]C(=O)C1=CN(C(F)F)N=C1	REAL250004813673	0	28	-1.0	-54.18	285.30	0.60	-53.58
CCOCCCCCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813674	0	40	-1.0	-54.21	350.71	2.73	-51.48
N#CCCCS(=O)(=O)[N-]C(=O)C1=NC=C2CCCCN21	REAL250004813675	0	35	-1.0	-59.93	310.72	2.67	-57.26
CC1=CON=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813676	0	27	-1.0	-58.08	264.04	0.56	-57.52
N#CCCCS(=O)(=O)[N-]C(=O)C1=CN2C=CN=C2N=C1	REAL250004813677	0	30	-1.0	-51.57	289.85	3.88	-47.69
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813678	0	35	-1.0	-55.28	310.30	3.85	-51.43
CCN1N=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=C1C	REAL250004813679	0	34	-1.0	-56.35	310.06	1.78	-54.57
N#CCCCS(=O)(=O)[N-]C(=O)C1=CN(CC2CC2)N=C1	REAL250004813680	0	35	-1.0	-55.67	325.53	2.90	-52.77
N#CCCCS(=O)(=O)[N-]C(=O)C1=CN=C2C=CNC2=C1	REAL250004813681	0	31	-1.0	-59.00	294.29	0.89	-58.11
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)CCCC#N)N=C1	REAL250004813682	0	36	-1.0	-59.15	327.06	3.14	-56.01
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1OC[C@@H]2CCC[C@@H]21	REAL250004813683	0	36	-1.0	-59.60	306.39	2.35	-57.25
CN1N=NC(C(=O)[N-]S(=O)(=O)CCCC#N)=N1	REAL250004813684	0	26	-1.0	-56.75	261.99	-1.65	-58.40
N#CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)O1	REAL250004813685	0	31	-1.0	-57.23	298.68	0.22	-57.01
CC1=NC=C(CC(=O)[N-]S(=O)(=O)CCCC#N)O1	REAL250004813686	0	30	-1.0	-56.09	288.11	-1.05	-57.14
CN1CCC(CC(=O)[N-]S(=O)(=O)CCCC#N)C1=O	REAL250004813687	0	35	-1.0	-68.00	310.07	2.20	-65.80
CCC1CCCC1(C)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813688	0	40	-1.0	-56.10	327.01	3.90	-52.20
N#CCCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)SC=N1	REAL250004813689	0	31	-1.0	-60.00	301.21	1.82	-58.18
N#CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=N1	REAL250004813690	0	30	-1.0	-56.60	290.55	1.81	-54.79
CC1=COC(C(=O)[N-]S(=O)(=O)CCCC#N)=C1	REAL250004813691	0	28	-1.0	-56.83	272.63	1.36	-55.47
N#CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1F	REAL250004813692	0	32	-1.0	-59.44	306.14	3.90	-55.54
N#CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)C=C1	REAL250004813693	0	32	-1.0	-53.23	307.03	3.93	-49.30
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CN2N=CC=C12	REAL250004813694	0	31	-1.0	-58.05	293.40	2.84	-55.21
N#CCCCS(=O)(=O)[N-]C(=O)CC1CCNC1=O	REAL250004813695	0	32	-1.0	-67.23	289.68	-0.16	-67.39
CN1C(=O)NCC1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813696	0	31	-1.0	-55.44	286.60	-1.85	-57.29
CC1=C(C(=O)[N-]S(=O)(=O)CCCC#N)NC=N1	REAL250004813697	0	28	-1.0	-55.42	267.44	0.69	-54.73
CC1=NOC(C2(C(=O)[N-]S(=O)(=O)CCCC#N)CC2)=C1	REAL250004813698	0	34	-1.0	-52.13	314.42	3.32	-48.81
CN1C=NC(C(=O)[N-]S(=O)(=O)CCCC#N)=CC1=O	REAL250004813699	0	30	-1.0	-64.22	289.43	1.16	-63.06
CC1CN(C)CC(C(=O)[N-]S(=O)(=O)CCCC#N)O1	REAL250004813700	0	37	-1.0	-57.07	322.27	-0.24	-57.31
N#CCCCS(=O)(=O)[N-]C(=O)C12CCC[NH+](CCC1)C2	REAL250004813701	0	41	0.0	-62.48	325.34	3.24	-59.24
CCCC(CC)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813702	0	36	-1.0	-52.81	308.28	3.13	-49.68
N#CCCCS(=O)(=O)[N-]C(=O)C1C2(CC2)C12CC2	REAL250004813703	0	33	-1.0	-56.20	306.14	4.11	-52.09
CC(C)(CC(=O)[N-]S(=O)(=O)CCCC#N)CC(F)F	REAL250004813704	0	36	-1.0	-50.43	308.44	2.88	-47.55
N#CCCCS(=O)(=O)[N-]C(=O)C1CCC=CCC1	REAL250004813705	0	35	-1.0	-53.31	298.87	3.41	-49.90
CCN1C=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=C1C	REAL250004813706	0	35	-1.0	-61.63	314.29	3.61	-58.02
CC1(C(=O)[N-]S(=O)(=O)CCCC#N)CC(F)(F)C1	REAL250004813707	0	31	-1.0	-55.41	287.42	2.33	-53.08
CC(C)OC1(C(=O)[N-]S(=O)(=O)CCCC#N)CCC1	REAL250004813708	0	38	-1.0	-53.02	325.39	2.39	-50.63
C[C@@]1(C(=O)[N-]S(=O)(=O)CCCC#N)CCC(=O)N1	REAL250004813709	0	32	-1.0	-51.46	291.84	-1.14	-52.60
COC(=O)[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813710	0	34	-1.0	-61.37	307.48	2.15	-59.22
N#CCCCS(=O)(=O)[N-]C(=O)C=CC1=CSC=C1	REAL250004813711	0	29	-1.0	-55.38	290.73	2.82	-52.56
CC(C)(C)C1=NC(C(=O)[N-]S(=O)(=O)CCCC#N)=CO1	REAL250004813712	0	36	-1.0	-56.93	329.32	-0.17	-57.10
N#CCCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1CC1	REAL250004813713	0	35	-1.0	-53.13	315.19	4.17	-48.96
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813714	0	34	-1.0	-49.96	292.54	2.56	-47.40
CC(C)(C)C12CC(C(=O)[N-]S(=O)(=O)CCCC#N)(C1)C2	REAL250004813715	0	41	-1.0	-55.52	351.60	4.73	-50.79
CC1COC(C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004813716	0	32	-1.0	-57.73	287.49	1.45	-56.28
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1C1CC1	REAL250004813717	0	36	-1.0	-53.37	315.59	2.21	-51.16
CC(C)CN1C=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=N1	REAL250004813718	0	37	-1.0	-63.17	334.77	2.81	-60.36
CC1(C)COC(CC(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004813719	0	38	-1.0	-57.89	327.43	2.47	-55.42
CN1C(=O)CCCC1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813720	0	35	-1.0	-55.13	306.60	0.86	-54.27
C=C1CCC(C(=O)[N-]S(=O)(=O)CCCC#N)CC1	REAL250004813721	0	35	-1.0	-53.33	305.22	3.35	-49.98
N#CCCCS(=O)(=O)[N-]C(=O)C1CCC=CCCC1	REAL250004813722	0	38	-1.0	-53.03	311.28	3.74	-49.29
CN1N=C2CCCC2=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813723	0	35	-1.0	-57.54	312.68	2.80	-54.74
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C1CC1	REAL250004813724	0	32	-1.0	-55.33	298.63	2.57	-52.76
CC1=CN=C(F)C=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813725	0	30	-1.0	-48.92	286.11	1.54	-47.38
CC(C(=O)[N-]S(=O)(=O)CCCC#N)C1CCCO1	REAL250004813726	0	35	-1.0	-53.83	299.04	2.07	-51.76
N#CCCCS(=O)(=O)[N-]C(=O)COCC1=CC=CC=N1	REAL250004813727	0	34	-1.0	-57.06	317.93	1.93	-55.13
N#CCCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CCC1	REAL250004813728	0	35	-1.0	-54.64	300.88	3.60	-51.04
N#CCCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CC1	REAL250004813729	0	32	-1.0	-54.28	285.37	3.30	-50.98
COC1(C(=O)[N-]S(=O)(=O)CCCC#N)CCSC1	REAL250004813730	0	33	-1.0	-48.96	299.18	0.93	-48.03
N#CCCCS(=O)(=O)[N-]C(=O)C1(C2CCCCC2)CC1	REAL250004813731	0	41	-1.0	-55.60	338.66	4.97	-50.63
COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813732	0	31	-1.0	-62.70	294.48	1.78	-60.92
C=C(C)[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813733	0	36	-1.0	-53.35	307.05	1.57	-51.78
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)C1	REAL250004813734	0	35	-1.0	-65.39	310.43	-1.08	-66.47
C[C@@H]1CC=CC[C@H]1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813735	0	35	-1.0	-54.28	302.97	3.31	-50.97
C#CCSCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813736	0	27	-1.0	-55.15	280.99	2.21	-52.94
CC(=O)C1=CN=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=C1	REAL250004813737	0	32	-1.0	-61.33	304.73	1.37	-59.96
N#CCCCS(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004813738	0	26	-1.0	-63.39	259.79	0.06	-63.33
N#CCCCS(=O)(=O)[N-]C(=O)C1C2CCC(=O)C21	REAL250004813739	0	31	-1.0	-50.59	279.11	1.90	-48.69
COC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813740	0	32	-1.0	-65.18	304.68	-1.16	-66.34
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813741	0	35	-1.0	-51.14	312.70	1.70	-49.44
CN1C=C(C(=O)[N-]S(=O)(=O)CCCC#N)N(C)C1=O	REAL250004813742	0	32	-1.0	-55.88	299.96	1.40	-54.48
N#CCCCS(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004813743	0	27	-1.0	-52.22	265.67	0.75	-51.47
N#CCCCS(=O)(=O)[N-]C(=O)CCN1C=NN=N1	REAL250004813744	0	29	-1.0	-49.82	281.62	0.52	-49.30
N#CCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004813745	0	32	-1.0	-56.41	286.66	2.95	-53.46
CN1C=NC(C=CC(=O)[N-]S(=O)(=O)CCCC#N)=C1	REAL250004813746	0	32	-1.0	-63.21	305.17	3.31	-59.90
N#CCCCS(=O)(=O)[N-]C(=O)CC1CC=CCC1	REAL250004813747	0	35	-1.0	-53.14	302.68	3.50	-49.64
N#CCCCS(=O)(=O)[N-]C(=O)CC1CCCC1(F)F	REAL250004813748	0	34	-1.0	-59.98	303.39	3.01	-56.97
N#CCCCS(=O)(=O)[N-]C(=O)C1CC[C@@H]2C[C@@H]2CC1	REAL250004813749	0	38	-1.0	-53.64	316.02	4.16	-49.48
CC1=CC=C(C#N)C=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813750	0	32	-1.0	-52.22	305.14	3.77	-48.45
CC1(C(=O)[N-]S(=O)(=O)CCCC#N)C=CCC1	REAL250004813751	0	32	-1.0	-54.23	286.08	2.68	-51.55
CCCCC1(C(=O)[N-]S(=O)(=O)CCCC#N)CC1	REAL250004813752	0	37	-1.0	-56.06	326.59	3.88	-52.18
CC1=CC(CC(=O)[N-]S(=O)(=O)CCCC#N)=NO1	REAL250004813753	0	30	-1.0	-60.68	286.85	1.54	-59.14
CC(C)(C)CC(C)(C)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813754	0	42	-1.0	-48.58	321.62	4.03	-44.55
N#CCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC21CCC1	REAL250004813755	0	37	-1.0	-52.93	321.71	2.43	-50.50
CC1=NOC(CC(=O)[N-]S(=O)(=O)CCCC#N)=C1	REAL250004813756	0	30	-1.0	-54.53	287.62	1.54	-52.99
C=CC(CC)CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813757	0	34	-1.0	-51.13	300.56	2.89	-48.24
CN1N=CC=C1[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813758	0	35	-1.0	-54.06	322.14	2.37	-51.69
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CN2C=N1	REAL250004813759	0	31	-1.0	-62.77	296.20	4.11	-58.66
C=CC1(CC(=O)[N-]S(=O)(=O)CCCC#N)CCCCC1	REAL250004813760	0	41	-1.0	-50.96	327.09	4.04	-46.92
CCOC(=O)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813761	0	34	-1.0	-52.75	318.71	2.77	-49.98
CC(C)N1C=CC(CC(=O)[N-]S(=O)(=O)CCCC#N)=N1	REAL250004813762	0	37	-1.0	-62.59	332.95	2.51	-60.08
N#CCCCS(=O)(=O)[N-]C(=O)C1=CN(C2CCC2)N=C1	REAL250004813763	0	35	-1.0	-55.96	318.03	2.44	-53.52
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2O1	REAL250004813764	0	30	-1.0	-58.37	292.65	1.24	-57.13
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C1CCC1	REAL250004813765	0	35	-1.0	-55.26	312.80	3.25	-52.01
CC1=C(C=CC(=O)[N-]S(=O)(=O)CCCC#N)SC=N1	REAL250004813766	0	31	-1.0	-55.16	305.42	1.64	-53.52
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC2	REAL250004813767	0	33	-1.0	-65.98	303.25	3.47	-62.51
CC1=CC(CCC(=O)[N-]S(=O)(=O)CCCC#N)=NO1	REAL250004813768	0	33	-1.0	-54.65	309.00	2.27	-52.38
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813769	0	40	0.0	-44.19	324.35	3.10	-41.09
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813769	1	40	0.0	-45.41	325.28	3.15	-42.26
CC(C)N1CCCC1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813769	1	39	-1.0	-55.66	324.21	1.12	-54.54
N#CCCCS(=O)(=O)[N-]C(=O)C=CC1=CN=CC(F)=C1	REAL250004813770	0	31	-1.0	-52.10	301.92	2.16	-49.94
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813771	0	35	-1.0	-52.90	306.95	1.27	-51.63
CC1=CC=CC=C1C(C)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813772	0	37	-1.0	-54.97	324.72	4.40	-50.57
COC1=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=NC=N1	REAL250004813773	0	30	-1.0	-53.89	291.48	-0.88	-54.77
COC1=NC=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=N1	REAL250004813774	0	30	-1.0	-55.43	291.32	-2.65	-58.08
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CSCC(=O)N1	REAL250004813775	0	30	-1.0	-50.04	290.38	-0.98	-51.02
CC(C)(CC(=O)[N-]S(=O)(=O)CCCC#N)C(F)F	REAL250004813776	0	33	-1.0	-48.95	293.85	2.33	-46.62
CN1C(=O)CC[C@@H]1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813777	0	32	-1.0	-54.33	290.24	0.34	-53.99
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)O1	REAL250004813778	0	25	-1.0	-50.35	257.17	0.78	-49.57
N#CCCCS(=O)(=O)[N-]C(=O)C1CCCCC1F	REAL250004813779	0	34	-1.0	-56.41	298.07	2.98	-53.43
CC1(C)C(C)(C)C1(C)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813780	0	40	-1.0	-55.65	324.85	3.45	-52.20
CC1=CN=C(C(=O)[N-]S(=O)(=O)CCCC#N)C(C)=C1	REAL250004813781	0	33	-1.0	-58.50	301.65	2.13	-56.37
CC1(C(=O)[N-]S(=O)(=O)CCCC#N)CC=CC1	REAL250004813782	0	32	-1.0	-53.66	285.84	2.66	-51.00
CC(C)C1(C(=O)[N-]S(=O)(=O)CCCC#N)COC1	REAL250004813783	0	35	-1.0	-54.07	298.32	0.63	-53.44
N#CCCCS(=O)(=O)[N-]C(=O)C1=C2C=COC2=CC=N1	REAL250004813784	0	30	-1.0	-61.78	289.38	1.17	-60.61
CC1=CN=C(C(=O)[N-]S(=O)(=O)CCCC#N)C=C1C	REAL250004813785	0	33	-1.0	-60.51	302.89	2.07	-58.44
N#CCCCS(=O)(=O)[N-]C(=O)C1=CN2CCCCC2=N1	REAL250004813786	0	35	-1.0	-64.28	313.90	2.77	-61.51
CN1N=C(C2CC2)C=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813787	0	35	-1.0	-54.71	319.11	3.01	-51.70
N#CCCCS(=O)(=O)[N-]C(=O)CC1CCCOCC1	REAL250004813788	0	38	-1.0	-51.88	313.59	1.63	-50.25
C=CCN1C=C(C(=O)[N-]S(=O)(=O)CCCC#N)C=N1	REAL250004813789	0	32	-1.0	-55.70	307.05	1.88	-53.82
CC1CCC(C)(C(=O)[N-]S(=O)(=O)CCCC#N)CC1	REAL250004813790	0	40	-1.0	-54.56	327.06	3.82	-50.74
CC(C)CC1(C(=O)[N-]S(=O)(=O)CCCC#N)COC1	REAL250004813791	0	38	-1.0	-54.07	320.92	1.49	-52.58
CN1C=C(CC(=O)[N-]S(=O)(=O)CCCC#N)N=N1	REAL250004813792	0	30	-1.0	-65.74	286.73	-0.10	-65.84
CC1=NOC(CCC(=O)[N-]S(=O)(=O)CCCC#N)=C1	REAL250004813793	0	33	-1.0	-51.06	309.02	2.32	-48.74
CC1(C)C(CC(=O)[N-]S(=O)(=O)CCCC#N)C1(C)C	REAL250004813794	0	40	-1.0	-54.61	333.62	3.99	-50.62
CC1(C)CC2(CC(C(=O)[N-]S(=O)(=O)CCCC#N)C2)C1	REAL250004813795	0	41	-1.0	-53.86	343.64	4.52	-49.34
CC(C)CC(C(=O)[N-]S(=O)(=O)CCCC#N)C(C)C	REAL250004813796	0	42	-1.0	-53.10	339.36	4.52	-48.58
CC1(C)C2CCC(C2)C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813797	0	41	-1.0	-55.16	325.09	4.04	-51.12
C[C@@H](C(=O)[N-]S(=O)(=O)CCCC#N)N1C=NN=N1	REAL250004813798	0	29	-1.0	-45.95	276.97	-0.03	-45.98
CNC(=O)CCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813799	0	31	-1.0	-53.13	290.30	-1.32	-54.45
C=C(F)C1(CC(=O)[N-]S(=O)(=O)CCCC#N)CCC1	REAL250004813800	0	35	-1.0	-50.60	308.82	3.33	-47.27
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1F	REAL250004813801	0	29	-1.0	-55.61	293.66	3.22	-52.39
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(C(N)=O)=C1	REAL250004813802	0	31	-1.0	-60.91	300.43	-2.17	-63.08
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC(C(N)=O)=CC=N1	REAL250004813803	0	31	-1.0	-68.84	299.08	-2.35	-71.19
CC1(OCC(=O)[N-]S(=O)(=O)CCCC#N)CCCC1	REAL250004813804	0	38	-1.0	-57.11	324.29	3.03	-54.08
N#CCCCS(=O)(=O)[N-]C(=O)CCC1CC(F)(F)C1	REAL250004813805	0	34	-1.0	-51.03	313.62	3.38	-47.65
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCCC#N)N=C1F	REAL250004813806	0	30	-1.0	-56.69	290.93	1.44	-55.25
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004813807	0	33	-1.0	-54.09	292.56	1.20	-52.89
CC1(C)CC1CCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813808	0	37	-1.0	-52.69	323.81	3.84	-48.85
CC1(C)CC(C(=O)[N-]S(=O)(=O)CCCC#N)CCO1	REAL250004813809	0	38	-1.0	-54.26	318.65	1.65	-52.61
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](OC(F)F)C1	REAL250004813810	0	32	-1.0	-54.68	302.96	0.99	-53.69
CC(C)(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813811	0	37	-1.0	-53.56	316.77	3.70	-49.86
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C1CC1	REAL250004813812	0	38	-1.0	-55.38	322.07	4.23	-51.15
COC1CCCC1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813813	0	35	-1.0	-58.59	305.99	1.52	-57.07
N#CCCCS(=O)(=O)[N-]C(=O)C1CC2CCCC21	REAL250004813814	0	35	-1.0	-53.77	295.24	3.34	-50.43
COC(=O)[C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004813815	0	34	-1.0	-59.39	312.20	2.30	-57.09
CCC1=NC(C(=O)[N-]S(=O)(=O)CCCC#N)=CS1	REAL250004813816	0	30	-1.0	-58.85	297.45	1.05	-57.80
N#CCCCS(=O)(=O)[N-]C(=O)C1CCC2CC2CC1	REAL250004813817	0	38	-1.0	-53.64	316.26	4.16	-49.48
N#CCCCS(=O)(=O)[N-]C(=O)CC1CCC=CCC1	REAL250004813818	0	38	-1.0	-52.20	316.64	4.01	-48.19
N#CCCCS(=O)(=O)[N-]C(=O)C1=CCCOCC1	REAL250004813819	0	33	-1.0	-55.49	291.20	1.29	-54.20
CC1(C)CCC=C(C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004813820	0	38	-1.0	-56.61	319.96	3.92	-52.69
N#CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1	REAL250004813821	0	31	-1.0	-55.27	295.50	2.10	-53.17
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)O1	REAL250004813822	0	32	-1.0	-57.30	304.14	3.09	-54.21
CC1(CCC(=O)[N-]S(=O)(=O)CCCC#N)CC1	REAL250004813823	0	34	-1.0	-52.76	300.14	3.06	-49.70
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004813824	0	36	-1.0	-56.94	306.25	3.99	-52.95
CC1CC2CC2CC1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813825	0	38	-1.0	-54.78	318.69	3.97	-50.81
CCCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813826	0	37	-1.0	-55.75	324.08	4.85	-50.90
CN1C=CC(=O)C(C(=O)[N-]S(=O)(=O)CCCC#N)=C1	REAL250004813827	0	31	-1.0	-71.43	293.18	2.27	-69.16
N#CCCCS(=O)(=O)[N-]C(=O)CC1=NOC(C2CC2)=C1	REAL250004813828	0	34	-1.0	-60.30	318.50	3.12	-57.18
N#CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004813829	0	32	-1.0	-56.06	300.63	3.86	-52.20
N#CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC(F)=C1	REAL250004813830	0	32	-1.0	-54.89	307.04	3.93	-50.96
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004813831	0	38	-1.0	-53.90	311.23	3.90	-50.00
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813832	0	30	-1.0	-52.99	286.82	1.32	-51.67
N#CCCCS(=O)(=O)[N-]C(=O)C1=CN2CCOCC2=C1	REAL250004813833	0	34	-1.0	-61.44	310.22	1.53	-59.91
COC1(CC(=O)[N-]S(=O)(=O)CCCC#N)CC1	REAL250004813834	0	32	-1.0	-56.46	291.34	1.86	-54.60
N#CCCCS(=O)(=O)[N-]C(=O)CC1CCC2CC2C1	REAL250004813835	0	38	-1.0	-53.31	318.27	4.20	-49.11
CC1=NSC(C(=O)[N-]S(=O)(=O)CCCC#N)=C1	REAL250004813836	0	27	-1.0	-51.70	276.06	0.91	-50.79
N#CCCCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2C=N1	REAL250004813837	0	31	-1.0	-69.95	294.84	3.88	-66.07
CCOCCOCCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813838	0	38	-1.0	-52.65	341.69	0.63	-52.02
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCCO1	REAL250004813839	0	36	-1.0	-58.26	319.26	2.11	-56.15
CC(C)(CF)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813840	0	30	-1.0	-48.50	276.11	1.66	-46.84
CC1(C(=O)[N-]S(=O)(=O)CCCC#N)CCNC(=O)C1	REAL250004813841	0	35	-1.0	-59.25	306.22	-0.77	-60.02
CC1=CSC(CC(=O)[N-]S(=O)(=O)CCCC#N)=C1	REAL250004813842	0	31	-1.0	-52.90	302.56	3.13	-49.77
N#CCCCS(=O)(=O)[N-]C(=O)C1CC=CCO1	REAL250004813843	0	30	-1.0	-56.88	276.75	1.51	-55.37
N#CCCCS(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004813844	0	31	-1.0	-55.56	285.12	2.52	-53.04
N#CCCCS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004813845	0	32	-1.0	-49.25	302.95	3.19	-46.06
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1CC1	REAL250004813846	0	35	-1.0	-57.91	312.10	4.76	-53.15
N#CCCCS(=O)(=O)[N-]C(=O)C=CC1=NC=CS1	REAL250004813847	0	28	-1.0	-54.07	288.26	1.22	-52.85
COC1=CC=C(C(=O)[N-]S(=O)(=O)CCCC#N)C=C1C	REAL250004813848	0	35	-1.0	-57.40	317.77	2.82	-54.58
COC1=C(C(=O)[N-]S(=O)(=O)CCCC#N)C=CS1	REAL250004813849	0	29	-1.0	-62.86	289.38	2.00	-60.86
N#CCCCS(=O)(=O)[N-]C(=O)C1C(F)(F)C12CCC2	REAL250004813850	0	32	-1.0	-52.84	299.42	3.20	-49.64
C=C(C)CCCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813851	0	34	-1.0	-52.58	308.10	3.14	-49.44
C#CCC1(C(=O)[N-]S(=O)(=O)CCCC#N)CCCCO1	REAL250004813852	0	37	-1.0	-54.31	323.05	2.62	-51.69
CN(C)C(=O)CCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813853	0	34	-1.0	-53.39	308.48	0.62	-52.77
N#CCCCS(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-]	REAL250004813854	0	29	-1.0	-54.71	281.28	1.54	-53.17
CCCN1C=C(C(=O)[N-]S(=O)(=O)CCCC#N)C(C)=N1	REAL250004813855	0	37	-1.0	-57.55	333.88	2.65	-54.90
CCCN1N=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=C1C	REAL250004813856	0	37	-1.0	-55.69	332.39	2.57	-53.12
N#CCCCS(=O)(=O)[N-]C(=O)COCC(F)(F)F	REAL250004813857	0	28	-1.0	-55.89	284.83	1.04	-54.85
CC(C)(C(=O)[N-]S(=O)(=O)CCCC#N)C1CCCO1	REAL250004813858	0	38	-1.0	-51.00	318.98	1.77	-49.23
CCC(C(=O)[N-]S(=O)(=O)CCCC#N)C(C)C	REAL250004813859	0	36	-1.0	-51.40	301.10	3.49	-47.91
N#CCCCS(=O)(=O)[N-]C(=O)C1=COC2=C1COC2	REAL250004813860	0	30	-1.0	-57.69	287.14	0.12	-57.57
C=CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813861	0	35	-1.0	-56.35	316.03	4.65	-51.70
CC1(C)C2CCC1(C(=O)[N-]S(=O)(=O)CCCC#N)CC2	REAL250004813862	0	41	-1.0	-55.61	326.36	3.88	-51.73
N#CCCCS(=O)(=O)[N-]C(=O)CN1C=C(C#N)C=N1	REAL250004813863	0	29	-1.0	-55.72	292.16	1.24	-54.48
CC(=CC(=O)[N-]S(=O)(=O)CCCC#N)C(C)C	REAL250004813864	0	34	-1.0	-53.98	298.37	2.86	-51.12
N#CCCCS(=O)(=O)[N-]C(=O)CCC1=CON=C1	REAL250004813865	0	30	-1.0	-51.33	287.07	1.55	-49.78
N#CCCCS(=O)(=O)[N-]C(=O)C1C2CCOCC21	REAL250004813866	0	33	-1.0	-55.19	294.51	1.28	-53.91
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=NC=C1	REAL250004813867	0	34	-1.0	-54.46	313.65	2.95	-51.51
CCC1=C(C(=O)[N-]S(=O)(=O)CCCC#N)C=C(C)O1	REAL250004813868	0	34	-1.0	-56.62	312.45	3.03	-53.59
CCC1=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=C(C)O1	REAL250004813869	0	34	-1.0	-55.96	312.45	3.03	-52.93
CCC(F)(F)C(C)(C)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813870	0	36	-1.0	-60.42	314.06	2.88	-57.54
CC1OCCC1(F)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813871	0	32	-1.0	-50.77	286.53	0.57	-50.20
CN1C=CC([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)CCCC#N)=N1	REAL250004813872	0	35	-1.0	-62.71	323.47	2.48	-60.23
CCC(C)(C)CCCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813873	0	42	-1.0	-52.55	343.14	4.10	-48.45
CCCC1=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=C(C)O1	REAL250004813874	0	37	-1.0	-55.52	333.94	3.82	-51.70
CCC1=C(C(=O)[N-]S(=O)(=O)CCCC#N)OC=N1	REAL250004813875	0	30	-1.0	-54.10	284.91	-1.32	-55.42
N#CCCCS(=O)(=O)[N-]C(=O)C1=C(C2CCC2)OC=N1	REAL250004813876	0	34	-1.0	-58.73	311.27	0.07	-58.66
CC1=C(C(=O)[N-]S(=O)(=O)CCCC#N)N=CS1	REAL250004813877	0	27	-1.0	-57.79	271.07	0.33	-57.46
CC1(C)CC(C)(C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004813878	0	37	-1.0	-54.62	313.08	3.08	-51.54
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CCCC#N)N(C)N=C1	REAL250004813879	0	37	-1.0	-54.41	326.62	2.91	-51.50
N#CCCCS(=O)(=O)[N-]C(=O)C1=CSC2=NC=CN12	REAL250004813880	0	28	-1.0	-51.22	283.65	2.54	-48.68
CSC(C(=O)[N-]S(=O)(=O)CCCC#N)C(C)C	REAL250004813881	0	34	-1.0	-52.08	311.05	2.63	-49.45
N#CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C(N)=O)C=N1	REAL250004813882	0	30	-1.0	-51.11	295.97	-4.16	-55.27
CC1=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=CC(C)=N1	REAL250004813883	0	33	-1.0	-55.04	306.69	2.21	-52.83
CC(C(=O)[N-]S(=O)(=O)CCCC#N)C1=CC=C(F)C=C1	REAL250004813884	0	34	-1.0	-51.53	314.03	3.93	-47.60
N#CCCCS(=O)(=O)[N-]C(=O)C1CCCC2=NC=NN21	REAL250004813885	0	34	-1.0	-56.59	305.85	2.94	-53.65
CC1CC(C)(C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004813886	0	34	-1.0	-54.00	292.62	2.51	-51.49
COCC1(C(=O)[N-]S(=O)(=O)CCCC#N)CCCO1	REAL250004813887	0	36	-1.0	-56.86	318.89	-0.12	-56.98
CC1(C)C2CCC1(C(=O)[N-]S(=O)(=O)CCCC#N)CC2	REAL250004813888	0	41	-1.0	-55.61	326.36	3.88	-51.73
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813889	0	32	-1.0	-62.58	295.43	1.99	-60.59
C#CC1(C(=O)[N-]S(=O)(=O)CCCC#N)CCCC1	REAL250004813890	0	33	-1.0	-55.15	298.88	3.17	-51.98
CN1C=CC(C(C)(C)C(=O)[N-]S(=O)(=O)CCCC#N)=N1	REAL250004813891	0	37	-1.0	-58.06	330.36	2.16	-55.90
CC1(C(=O)[N-]S(=O)(=O)CCCC#N)CC(C#N)C1	REAL250004813892	0	32	-1.0	-65.56	292.54	2.31	-63.25
N#CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)N=C1	REAL250004813893	0	31	-1.0	-53.08	301.92	2.04	-51.04
N#CCCCS(=O)(=O)[N-]C(=O)C1(N2C=CN=N2)CC1	REAL250004813894	0	31	-1.0	-49.26	291.01	1.15	-48.11
N#CCCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)CC2	REAL250004813895	0	38	-1.0	-56.12	313.29	3.70	-52.42
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC2=NC=NN2C=C1	REAL250004813896	0	30	-1.0	-54.68	290.35	3.17	-51.51
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]2C[C@@H]1CO2	REAL250004813897	0	36	-1.0	-54.32	300.76	1.38	-52.94
CCC(CCOC)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813898	0	37	-1.0	-53.46	320.45	1.41	-52.05
CN1N=CC=C1CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813899	0	31	-1.0	-54.30	290.96	0.86	-53.44
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CCF	REAL250004813900	0	31	-1.0	-50.31	295.65	1.90	-48.41
CCC1=C(C(=O)[N-]S(=O)(=O)CCCC#N)N=CS1	REAL250004813901	0	30	-1.0	-58.05	292.55	1.10	-56.95
N#CCCCS(=O)(=O)[N-]C(=O)C1=CN=C2SC=CN12	REAL250004813902	0	28	-1.0	-58.88	284.87	2.40	-56.48
CC1=C(C(=O)[N-]S(=O)(=O)CCCC#N)CCO1	REAL250004813903	0	30	-1.0	-54.12	275.34	1.00	-53.12
CCCN1C=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=N1	REAL250004813904	0	34	-1.0	-62.67	314.96	2.04	-60.63
CCC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813905	0	37	-1.0	-54.76	327.19	3.19	-51.57
C[C@H](CC(F)(F)F)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813906	0	30	-1.0	-47.53	285.33	2.02	-45.51
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813907	0	32	-1.0	-59.35	293.35	3.58	-55.77
N#CCCCS(=O)(=O)[N-]C(=O)C1(CC(F)F)CCC1	REAL250004813908	0	34	-1.0	-56.67	304.88	2.88	-53.79
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(F)F	REAL250004813909	0	32	-1.0	-48.55	295.66	3.09	-45.46
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCCC2)O1	REAL250004813910	0	35	-1.0	-58.35	314.26	3.35	-55.00
N#CCCCS(=O)(=O)[N-]C(=O)CN1CCNC(=O)C1	REAL250004813911	0	34	-1.0	-52.70	297.91	-3.71	-56.41
CC1CC(=O)NC1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813912	0	32	-1.0	-54.42	293.49	-1.14	-55.56
N#CCCCS(=O)(=O)[N-]C(=O)C1(C#N)CC12CCC2	REAL250004813913	0	33	-1.0	-50.04	308.25	3.32	-46.72
N#CCCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCOC2	REAL250004813914	0	36	-1.0	-54.05	312.63	1.47	-52.58
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=N1	REAL250004813915	0	34	-1.0	-60.97	309.69	2.73	-58.24
N#CCCCS(=O)(=O)[N-]C(=O)C1=COC2=C1CCCC2	REAL250004813916	0	35	-1.0	-60.13	312.79	3.33	-56.80
CCC1(CC)CC(C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004813917	0	40	-1.0	-54.39	330.91	3.90	-50.49
N#CCCCS(=O)(=O)[N-]C(=O)CN1N=CN=N1	REAL250004813918	0	26	-1.0	-54.92	261.01	-0.47	-55.39
CC1(C)[C@@H]2C[C@@H](C(=O)[N-]S(=O)(=O)CCCC#N)C[C@@H]21	REAL250004813919	0	38	-1.0	-54.97	318.88	3.94	-51.03
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=N1	REAL250004813920	0	34	-1.0	-61.08	313.96	2.89	-58.19
CC(C)=CCCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813921	0	34	-1.0	-52.47	303.16	3.09	-49.38
COC1=CC=NC=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813922	0	31	-1.0	-59.85	290.95	1.37	-58.48
CC(=O)OCCCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813923	0	33	-1.0	-54.42	309.21	2.11	-52.31
CC1=C(C)OC(CCC(=O)[N-]S(=O)(=O)CCCC#N)=N1	REAL250004813924	0	36	-1.0	-54.50	330.66	0.28	-54.22
N#CCCCS(=O)(=O)[N-]C(=O)C1=CN(C2COC2)N=N1	REAL250004813925	0	32	-1.0	-58.40	304.30	-1.89	-60.29
N#CCCCS(=O)(=O)[N-]C(=O)C1=NN(CCF)C=C1	REAL250004813926	0	31	-1.0	-60.67	300.07	1.42	-59.25
N#CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(F)N=C1	REAL250004813927	0	33	-1.0	-50.84	313.36	2.31	-48.53
CC1(C(=O)[N-]S(=O)(=O)CCCC#N)CCC(=O)C1	REAL250004813928	0	33	-1.0	-49.51	295.79	1.84	-47.67
CC1=NC=C(CC(=O)[N-]S(=O)(=O)CCCC#N)S1	REAL250004813929	0	30	-1.0	-53.51	297.39	1.32	-52.19
CCCC(CC)CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813930	0	39	-1.0	-52.87	326.67	3.73	-49.14
N#CCCCS(=O)(=O)[N-]C(=O)C1C(F)(F)C12CC2	REAL250004813931	0	29	-1.0	-53.25	286.67	2.77	-50.48
C=CCOC(=O)NCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813932	0	33	-1.0	-48.74	314.95	-1.04	-49.78
COCC1=C(C(=O)[N-]S(=O)(=O)CCCC#N)OC=C1	REAL250004813933	0	32	-1.0	-55.45	302.98	0.47	-54.98
N#CCCCS(=O)(=O)[N-]C(=O)C1CC2C=CCC(C2)C1	REAL250004813934	0	39	-1.0	-50.77	298.47	5.01	-45.76
COC1=CN=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=C1	REAL250004813935	0	31	-1.0	-55.27	292.85	0.24	-55.03
N#CCCCS(=O)(=O)[N-]C(=O)C[C@H]1COC(=O)N1	REAL250004813936	0	30	-1.0	-53.26	282.39	-2.30	-55.56
CC1=CNC(CCC(=O)[N-]S(=O)(=O)CCCC#N)=N1	REAL250004813937	0	34	-1.0	-54.83	313.40	1.42	-53.41
N#CCCCS(=O)(=O)[N-]C(=O)COC1CCCOC1	REAL250004813938	0	36	-1.0	-55.15	318.23	0.87	-54.28
CC1=CC(CCC(=O)[N-]S(=O)(=O)CCCC#N)=NN1C	REAL250004813939	0	37	-1.0	-57.74	335.26	2.35	-55.39
CN1N=C(C(=O)[N-]S(=O)(=O)CCCC#N)C=C1F	REAL250004813940	0	28	-1.0	-55.49	278.64	0.37	-55.12
CC1(C)C(C(=O)[N-]S(=O)(=O)CCCC#N)C1(F)F	REAL250004813941	0	31	-1.0	-51.36	287.74	2.39	-48.97
N#CCCCS(=O)(=O)[N-]C(=O)[C@]12CCC[C@H]1CC(=O)C2	REAL250004813942	0	37	-1.0	-59.53	318.31	2.91	-56.62
N#CCCCS(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004813943	0	31	-1.0	-52.12	290.56	2.74	-49.38
N#CCCCS(=O)(=O)[N-]C(=O)C1=NC=C(Cl)C=N1	REAL250004813944	0	26	-1.0	-56.42	276.58	0.55	-55.87
N#CCCCS(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004813945	0	27	-1.0	-53.19	263.07	-3.03	-56.22
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004813946	0	27	-1.0	-53.20	263.10	-3.03	-56.23
CCC1=C(C(=O)[N-]S(=O)(=O)CCCC#N)C=NN1CC	REAL250004813947	0	37	-1.0	-56.79	332.38	2.51	-54.28
CCC(CC(=O)[N-]S(=O)(=O)CCCC#N)C1CC1	REAL250004813948	0	37	-1.0	-51.81	316.38	3.72	-48.09
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813949	0	32	-1.0	-56.35	292.04	3.27	-53.08
N#CCCCS(=O)(=O)[N-]C(=O)C1CC2(CC(=O)N2)C1	REAL250004813950	0	33	-1.0	-55.00	303.44	-1.29	-56.29
N#CCCCS(=O)(=O)[N-]C(=O)C1CCC2=NN=NN2C1	REAL250004813951	0	33	-1.0	-47.91	300.76	0.38	-47.53
N#CCCCS(=O)(=O)[N-]C(=O)CCOC1CC1	REAL250004813952	0	32	-1.0	-50.69	296.58	1.18	-49.51
COCN1N=CC=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813953	0	32	-1.0	-56.19	301.12	-0.49	-56.68
N#CCCCS(=O)(=O)[N-]C(=O)CN1N=NN=C1C1CC1	REAL250004813954	0	33	-1.0	-56.36	312.47	1.25	-55.11
N#CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=N1	REAL250004813955	0	30	-1.0	-54.54	292.99	2.16	-52.38
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@](O)(C#N)C1	REAL250004813956	0	30	-1.0	-51.35	288.75	-1.47	-52.82
N#CCCCS(=O)(=O)[N-]C(=O)C1=CON=C1C1CCC1	REAL250004813957	0	34	-1.0	-53.72	312.36	2.74	-50.98
N#CCCCS(=O)(=O)[N-]C(=O)C(F)CC1CCCC1	REAL250004813958	0	37	-1.0	-52.12	322.57	3.78	-48.34
N#CCCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCCO2	REAL250004813959	0	36	-1.0	-57.59	313.32	1.69	-55.90
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC2=CC=CC=C21	REAL250004813960	0	35	-1.0	-54.70	313.09	4.40	-50.30
N#CCCCS(=O)(=O)[N-]C(=O)C1CCC2(CCC2)CC1	REAL250004813961	0	41	-1.0	-54.05	336.71	4.55	-49.50
CC1(C(=O)[N-]S(=O)(=O)CCCC#N)CC(F)C1	REAL250004813962	0	31	-1.0	-59.82	280.88	2.24	-57.58
CC1CCC(C)(C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004813963	0	37	-1.0	-55.29	313.65	3.39	-51.90
CCC1=C(C(=O)[N-]S(=O)(=O)CCCC#N)C(C)=CO1	REAL250004813964	0	34	-1.0	-58.80	316.09	2.88	-55.92
N#CCCCS(=O)(=O)[N-]C(=O)C12CCCC1CCC2	REAL250004813965	0	38	-1.0	-57.05	314.24	3.83	-53.22
COC1=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=CC(C)=N1	REAL250004813966	0	34	-1.0	-53.63	317.28	0.09	-53.54
COCCC(C)(C)CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813967	0	40	-1.0	-49.91	331.77	1.71	-48.20
CCSC(C)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813968	0	31	-1.0	-55.19	293.66	2.26	-52.93
N#CCCCS(=O)(=O)[N-]C(=O)CC1COCCO1	REAL250004813969	0	33	-1.0	-56.78	295.69	0.26	-56.52
CC(C)(CC(=O)[N-]S(=O)(=O)CCCC#N)C(C)(F)F	REAL250004813970	0	36	-1.0	-49.18	307.63	2.72	-46.46
CCC1(C)CC(C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004813971	0	37	-1.0	-54.37	314.91	3.38	-50.99
CC(CC(=O)[N-]S(=O)(=O)CCCC#N)C(F)F	REAL250004813972	0	30	-1.0	-51.27	280.32	1.92	-49.35
CC1=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=C(C)C=N1	REAL250004813973	0	33	-1.0	-53.10	301.27	2.20	-50.90
N#CCCCS(=O)(=O)[N-]C(=O)C1CCCC2=CC=NN21	REAL250004813974	0	35	-1.0	-57.72	311.03	2.24	-55.48
N#CCCCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCC2=C1	REAL250004813975	0	34	-1.0	-56.37	308.84	2.85	-53.52
CC1(C)CCOC1CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813976	0	38	-1.0	-57.94	322.35	2.27	-55.67
CC1=NN=C(CCC(=O)[N-]S(=O)(=O)CCCC#N)N1C	REAL250004813977	0	36	-1.0	-57.28	327.50	2.99	-54.29
CCC1=NC=C(C(=O)[N-]S(=O)(=O)CCCC#N)C(C)=N1	REAL250004813978	0	35	-1.0	-49.86	318.01	1.93	-47.93
CC1=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=NC(C)=N1	REAL250004813979	0	32	-1.0	-55.24	302.68	1.22	-54.02
CC1=C(C(=O)[N-]S(=O)(=O)CCCC#N)C=NS1	REAL250004813980	0	27	-1.0	-49.91	271.46	1.14	-48.77
N#CCCCS(=O)(=O)[N-]C(=O)C=CC1=CN=CC=N1	REAL250004813981	0	30	-1.0	-56.01	292.85	0.51	-55.50
N#CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(F)C(F)=C1	REAL250004813982	0	27	-1.0	-46.11	276.01	0.96	-45.15
COC(=O)C(OC)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813983	0	31	-1.0	-56.55	298.12	0.91	-55.64
COC(=O)[C@@H]1C[C@]1(C)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813984	0	34	-1.0	-63.40	316.76	2.29	-61.11
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC2=CC=CC=C21	REAL250004813985	0	35	-1.0	-55.19	310.41	4.66	-50.53
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCOC2=C1	REAL250004813987	0	33	-1.0	-61.05	304.15	2.62	-58.43
N#CCCCS(=O)(=O)[N-]C(=O)CC1C[C@@H]2COC[C@H]12	REAL250004813988	0	36	-1.0	-52.18	307.70	1.56	-50.62
N#CCCCS(=O)(=O)[N-]C(=O)CN1N=NC(C2CC2)=N1	REAL250004813989	0	33	-1.0	-56.94	314.45	0.90	-56.04
CCN1C=NC(C(=O)[N-]S(=O)(=O)CCCC#N)=N1	REAL250004813990	0	30	-1.0	-66.57	288.48	1.91	-64.66
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC#N	REAL250004813991	0	29	-1.0	-53.71	288.41	1.52	-52.19
CC(C)CC(F)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813992	0	33	-1.0	-52.13	297.35	2.46	-49.67
C=C(Cl)CCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813993	0	28	-1.0	-50.40	282.02	2.22	-48.18
CC(CC1CCC1)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813994	0	37	-1.0	-53.69	317.32	3.72	-49.97
N#CCCCS(=O)(=O)[N-]C(=O)CCCC1CCC1	REAL250004813995	0	37	-1.0	-52.61	321.91	3.99	-48.62
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004813996	0	37	0.0	-58.53	311.81	2.68	-55.85
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004813996	1	37	0.0	-46.01	305.59	2.86	-43.15
CC(CN1C=CN=C1)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813997	0	34	-1.0	-49.12	309.40	3.42	-45.70
N#CCCCS(=O)(=O)[N-]C(=O)C1=CN=C2OC=CC2=C1	REAL250004813998	0	30	-1.0	-55.61	290.63	0.04	-55.57
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813999	0	37	-1.0	-50.27	313.03	3.26	-47.01
CCC(CC(=O)[N-]S(=O)(=O)CCCC#N)OC	REAL250004814000	0	34	-1.0	-53.54	299.92	1.40	-52.14
CCC(CC(=O)[N-]S(=O)(=O)CCCC#N)C1CCC1	REAL250004814001	0	40	-1.0	-52.92	330.52	4.19	-48.73
CC1=NC=CC=C1C=CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004814002	0	34	-1.0	-55.40	313.34	2.60	-52.80
CC1=CN=CC=C1C=CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004814003	0	34	-1.0	-54.11	313.49	2.64	-51.47
CC(=CC1=CC=CS1)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004814004	0	32	-1.0	-55.55	304.83	3.66	-51.89
N#CCCCS(=O)(=O)[N-]C(=O)C1CC2CCC(C2)C1	REAL250004814005	0	38	-1.0	-54.76	310.38	3.70	-51.06
CC1(C)C(=O)CC1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004814006	0	33	-1.0	-47.78	296.24	1.79	-45.99
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004814007	0	34	-1.0	-54.85	303.05	3.14	-51.71
CCCC1=C(C(=O)[N-]S(=O)(=O)CCCC#N)OC=N1	REAL250004814008	0	33	-1.0	-54.51	306.42	-0.54	-55.05
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)CCCC#N)=N1	REAL250004814009	0	33	-1.0	-59.03	301.80	2.09	-56.94
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H](N2C=CN=N2)C1	REAL250004814010	0	34	-1.0	-53.16	308.22	0.97	-52.19
N#CCCCS(=O)(=O)[N-]C(=O)C1=C2C=CNC2=CN=C1	REAL250004814011	0	31	-1.0	-63.43	292.10	0.96	-62.47
CC12CC(C(=O)[N-]S(=O)(=O)CCCC#N)(C1)CO2	REAL250004814012	0	33	-1.0	-52.52	296.63	0.81	-51.71
N#CCCCS(=O)(=O)[N-]C(=O)C12CC(CO1)CCC2	REAL250004814013	0	36	-1.0	-57.05	302.89	1.49	-55.56
N#CCCCS(=O)(=O)[N-]C(=O)C12CC(C1)CO2	REAL250004814014	0	30	-1.0	-55.69	274.82	0.32	-55.37
N#CCCCS(=O)(=O)[N-]C(=O)CC1CCCC(C#N)C1	REAL250004814015	0	38	-1.0	-63.50	326.97	3.59	-59.91
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004814016	0	32	-1.0	-53.26	284.67	2.80	-50.46
N#CCCCS(=O)(=O)[N-]C(=O)CC1CC(=O)C1	REAL250004814017	0	30	-1.0	-53.36	281.33	1.51	-51.85
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CN=NN21	REAL250004814018	0	30	-1.0	-61.12	288.39	1.41	-59.71
C#CCC1(C(=O)[N-]S(=O)(=O)CCCC#N)CCCC1	REAL250004814019	0	36	-1.0	-55.99	315.17	4.40	-51.59
N#CCCCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCCO1	REAL250004814020	0	32	-1.0	-50.83	297.42	0.72	-50.11
N#CCCCS(=O)(=O)[N-]C(=O)C1(N2C=NC=N2)CC1	REAL250004814021	0	31	-1.0	-50.46	294.37	3.44	-47.02
CC1=CC=CN=C1C=CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004814022	0	34	-1.0	-58.24	315.64	2.89	-55.35
CCC1=CSC=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004814023	0	31	-1.0	-55.55	296.83	3.00	-52.55
CC(C)C1CC(C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004814024	0	37	-1.0	-54.16	319.16	3.61	-50.55
CC1=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=NNC1=O	REAL250004814025	0	30	-1.0	-49.27	288.82	-1.19	-50.46
N#CCCCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=N1	REAL250004814026	0	30	-1.0	-65.12	290.26	0.98	-64.14
N#CCCCS(=O)(=O)[N-]C(=O)CC1=CN=CN=C1	REAL250004814027	0	29	-1.0	-51.96	280.33	1.36	-50.60
CC(C)(CC#N)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004814028	0	31	-1.0	-46.27	288.15	1.77	-44.50
N#CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004814029	0	32	-1.0	-56.06	300.63	3.86	-52.20
COC(=O)C1(C(=O)[N-]S(=O)(=O)CCCC#N)CC1C	REAL250004814030	0	34	-1.0	-53.09	309.69	2.65	-50.44
N#CCCCS(=O)(=O)[N-]C(=O)C1=CSC2=CN=CN21	REAL250004814031	0	28	-1.0	-49.71	283.58	3.07	-46.64
CC1=NC(C#N)=CC=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004814032	0	31	-1.0	-48.92	300.50	1.87	-47.05
CC(C)(C)C1=NC=C(C(=O)[N-]S(=O)(=O)CCCC#N)O1	REAL250004814033	0	36	-1.0	-57.15	329.17	0.42	-56.73
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C1	REAL250004814034	0	33	-1.0	-57.15	307.60	4.43	-52.72
CC12CC(C(=O)[N-]S(=O)(=O)CCCC#N)(C1)OC2	REAL250004814035	0	33	-1.0	-55.71	296.59	0.84	-54.87
N#CCCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CCCO1	REAL250004814036	0	36	-1.0	-54.83	313.57	2.41	-52.42
CC1(F)CC(C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004814037	0	31	-1.0	-50.46	284.91	2.34	-48.12
CCSCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004814038	0	28	-1.0	-53.92	275.21	1.69	-52.23
CN1C=NC=C(C(=O)[N-]S(=O)(=O)CCCC#N)C1=O	REAL250004814039	0	30	-1.0	-67.33	286.47	1.60	-65.73
C=CCC(CC(C)C)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004814040	0	40	-1.0	-52.93	338.60	4.20	-48.73
CC1CCC(C(=O)[N-]S(=O)(=O)CCCC#N)O1	REAL250004814041	0	32	-1.0	-58.18	288.07	1.62	-56.56
N#CCCCS(=O)(=O)[N-]C(=O)C1=CN=C2N=CC=CN12	REAL250004814042	0	30	-1.0	-62.07	288.43	3.93	-58.14
CC1OC2(C)CC1(C(=O)[N-]S(=O)(=O)CCCC#N)C2	REAL250004814043	0	36	-1.0	-52.20	312.64	1.83	-50.37
N#CCCCS(=O)(=O)[N-]C(=O)C12COC(C=CC1)C2	REAL250004814044	0	34	-1.0	-52.90	297.74	1.23	-51.67
N#CCCCS(=O)(=O)[N-]C(=O)C1=C(C2CCC2)ON=C1	REAL250004814045	0	34	-1.0	-51.41	311.79	3.02	-48.39
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=C1	REAL250004814046	0	30	-1.0	-59.67	295.57	3.96	-55.71
C[C@@H](C(=O)[N-]S(=O)(=O)CCCC#N)C1=CC=C(F)C=C1	REAL250004814047	0	34	-1.0	-51.52	314.03	3.93	-47.59
N#CCCCS(=O)(=O)[N-]C(=O)C12COC(C1)CCC2	REAL250004814048	0	36	-1.0	-53.81	301.98	1.30	-52.51
N#CCCCS(=O)(=O)[N-]C(=O)C12CCC(CO1)C2	REAL250004814049	0	33	-1.0	-56.45	291.04	0.89	-55.56
CC12CCC(C(=O)[N-]S(=O)(=O)CCCC#N)(CO1)C2	REAL250004814050	0	36	-1.0	-53.44	312.38	1.40	-52.04
N#CCCCS(=O)(=O)[N-]C(=O)C1CC2(CC2F)C1	REAL250004814051	0	32	-1.0	-53.84	296.14	3.10	-50.74
CC1(C)CC1(C#N)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004814052	0	32	-1.0	-48.99	296.59	2.51	-46.48
CC1=CC=CC([C@@H](C)C(=O)[N-]S(=O)(=O)CCCC#N)=C1	REAL250004814054	0	37	-1.0	-54.71	329.03	4.53	-50.18
COC1=CC(C)=C(C(=O)[N-]S(=O)(=O)CCCC#N)C=N1	REAL250004814055	0	34	-1.0	-51.28	311.66	0.13	-51.15
N#CCCCS(=O)(=O)[N-]C(=O)C[C@@H]1CC=CCC1	REAL250004814056	0	35	-1.0	-53.12	302.55	3.52	-49.60
N#CCCCS(=O)(=O)[N-]C(=O)C1(C#N)CC2C=CC1C2	REAL250004814057	0	34	-1.0	-50.77	306.94	3.09	-47.68
COCCOCC=CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004814058	0	36	-1.0	-58.82	333.10	0.25	-58.57
CC1=CCC(C(=O)[N-]S(=O)(=O)CCCC#N)CC1	REAL250004814059	0	35	-1.0	-53.45	305.54	3.42	-50.03
CC[C@H](CC(=O)[N-]S(=O)(=O)CCCC#N)C(C)C	REAL250004814060	0	39	-1.0	-52.06	313.97	3.22	-48.84
CC1=C(CC(=O)[N-]S(=O)(=O)CCCC#N)SC=C1	REAL250004814061	0	31	-1.0	-53.07	300.08	3.04	-50.03
N#CCCCS(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004814062	0	32	-1.0	-53.92	284.28	3.05	-50.87
CCC(C(=O)[N-]S(=O)(=O)CCCC#N)N1C=NC=N1	REAL250004814063	0	33	-1.0	-48.90	302.60	3.15	-45.75
CC1=NN(CC(=O)[N-]S(=O)(=O)CCCC#N)C(C)=C1C	REAL250004814064	0	37	-1.0	-58.96	332.29	2.40	-56.56
C#CCC1(C(=O)[N-]S(=O)(=O)CCCC#N)CCOC1	REAL250004814065	0	34	-1.0	-52.80	305.71	1.75	-51.05
N#CCCCS(=O)(=O)[N-]C(=O)C=CC1CCCO1	REAL250004814066	0	33	-1.0	-56.76	300.85	1.23	-55.53
CCC=CC=CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004814067	0	32	-1.0	-54.95	300.53	3.18	-51.77
N#CCCCS(=O)(=O)[N-]C(=O)C1=CN2N=CC=C2C=C1	REAL250004814068	0	31	-1.0	-56.49	295.46	2.54	-53.95
N#CCCCS(=O)(=O)[N-]C(=O)C1CCCC2=NN=CN21	REAL250004814069	0	34	-1.0	-52.68	302.68	3.62	-49.06
CCN1C(=O)CCC1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004814070	0	35	-1.0	-54.49	313.03	1.30	-53.19
N#CCCCS(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004814071	0	32	-1.0	-53.25	286.72	2.88	-50.37
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=NC2=C1CCC2	REAL250004814072	0	34	-1.0	-55.75	306.16	2.80	-52.95
COC(C(=O)[N-]S(=O)(=O)CCCC#N)C1=CC=CN=C1	REAL250004814073	0	34	-1.0	-58.91	317.69	1.61	-57.30
N#CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC(=O)N1	REAL250004814074	0	34	-1.0	-53.77	316.74	0.94	-52.83
N#CCCCS(=O)(=O)[N-]C(=O)C1CCOC(=O)CC1	REAL250004814075	0	34	-1.0	-55.92	300.83	2.12	-53.80
N#CCCCS(=O)(=O)[N-]C(=O)CCCCCF	REAL250004814076	0	33	-1.0	-53.55	301.77	2.83	-50.72
CCN1N=NC(C(=O)[N-]S(=O)(=O)CCCC#N)=C1C	REAL250004814077	0	33	-1.0	-57.27	306.08	0.32	-56.95
N#CCCCS(=O)(=O)[N-]C(=O)C1CC(=O)CO1	REAL250004814078	0	28	-1.0	-54.82	269.56	-0.10	-54.92
CC1=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=CN(C)C1=O	REAL250004814079	0	34	-1.0	-51.97	314.12	2.20	-49.77
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004814080	0	29	-1.0	-55.83	281.56	-0.22	-56.05
N#CCCCS(=O)(=O)[N-]C(=O)CC1CC(C(F)F)C1	REAL250004814081	0	34	-1.0	-52.77	312.42	3.32	-49.45
CN1N=NC=C1CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004814082	0	30	-1.0	-54.65	285.07	-0.33	-54.98
N#CCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004814083	0	29	-1.0	-57.80	276.26	2.45	-55.35
N#CCCCS(=O)(=O)[N-]C(=O)C1=NC=C(F)C=N1	REAL250004814084	0	26	-1.0	-56.33	266.22	0.13	-56.20
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC1CC1	REAL250004814085	0	35	-1.0	-53.71	312.52	3.51	-50.20
CC1(C)COCCC1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004814086	0	38	-1.0	-51.39	311.52	1.43	-49.96
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=NN=CN21	REAL250004814087	0	30	-1.0	-52.50	285.67	4.06	-48.44
N#CCCCS(=O)(=O)[N-]C(=O)C1CCC(F)(F)CO1	REAL250004814088	0	32	-1.0	-56.59	297.06	1.80	-54.79
CC1=NN(CC(=O)[N-]S(=O)(=O)CCCC#N)N=N1	REAL250004814089	0	29	-1.0	-55.95	283.00	-0.60	-56.55
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2C=COC2=C1	REAL250004814090	0	31	-1.0	-59.76	295.50	3.11	-56.65
CC1=C(C)NC(=O)C(C(=O)[N-]S(=O)(=O)CCCC#N)=C1	REAL250004814091	0	34	-1.0	-68.88	310.40	1.15	-67.73
CCN1N=C(C(=O)[N-]S(=O)(=O)CCCC#N)C=C1C	REAL250004814092	0	34	-1.0	-63.90	313.31	1.77	-62.13
N#CCCCS(=O)(=O)[N-]C(=O)CC1CC2CC2C1	REAL250004814093	0	35	-1.0	-53.58	302.58	3.65	-49.93
CCCN1C=CC=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004814094	0	35	-1.0	-59.34	314.83	4.34	-55.00
N#CCCCS(=O)(=O)[N-]C(=O)C1=CCCOC1	REAL250004814095	0	30	-1.0	-55.01	275.38	0.56	-54.45
N#CCCCS(=O)(=O)[N-]C(=O)C1=CN2N=NC=C2C=C1	REAL250004814096	0	30	-1.0	-55.53	290.15	1.26	-54.27
N#CCCCS(=O)(=O)[N-]C(=O)CCNC1=CN=CN=C1	REAL250004814097	0	34	-1.0	-51.86	315.61	0.33	-51.53
N#CCCCS(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C1	REAL250004814098	0	38	-1.0	-53.62	327.37	4.28	-49.34
N#CCCCS(=O)(=O)[N-]C(=O)C1CCC2=CC=NN2C1	REAL250004814099	0	35	-1.0	-52.05	312.16	1.91	-50.14
CN1C=C(OCC(=O)[N-]S(=O)(=O)CCCC#N)C=N1	REAL250004814100	0	32	-1.0	-57.50	304.41	0.91	-56.59
C=CC1(C(=O)[N-]S(=O)(=O)CCCC#N)CCC1	REAL250004814101	0	32	-1.0	-55.12	285.75	2.95	-52.17
N#CCCCS(=O)(=O)[N-]C(=O)C12CCC(C1)OC2	REAL250004814102	0	33	-1.0	-53.09	290.73	0.78	-52.31
CC(C)[C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004814103	0	40	-1.0	-54.57	329.78	3.92	-50.65
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CCCC#N)C[C@H]12	REAL250004814104	0	32	-1.0	-55.94	289.32	2.97	-52.97
N#CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1	REAL250004814105	0	31	-1.0	-54.04	295.66	2.13	-51.91
N#CCCCS(=O)(=O)[N-]C(=O)C1CC(=O)CC12CCC2	REAL250004814106	0	37	-1.0	-50.85	318.37	2.99	-47.86
N#CCCCS(=O)(=O)[N-]C(=O)C1CC2=CC=CN=C2C1	REAL250004814107	0	34	-1.0	-56.60	307.67	2.64	-53.96
N#CCCCS(=O)(=O)[N-]C(=O)C1COC(=O)O1	REAL250004814108	0	26	-1.0	-55.40	259.29	0.68	-54.72
CC(C(=O)[N-]S(=O)(=O)CCCC#N)C1CCOC1	REAL250004814109	0	35	-1.0	-50.91	303.27	0.97	-49.94
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004814110	0	32	-1.0	-54.67	279.97	2.76	-51.91
N#CCCCS(=O)(=O)[N-]C(=O)C1COC2COCC21	REAL250004814111	0	34	-1.0	-49.60	298.09	-1.00	-50.60
CC1=CC=NC(C(=O)[N-]S(=O)(=O)CCCC#N)=C1	REAL250004814112	0	30	-1.0	-59.99	285.65	1.54	-58.45
CC1CCOC1CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004814113	0	35	-1.0	-57.66	307.32	1.91	-55.75
CC1=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=NN1C	REAL250004814114	0	31	-1.0	-63.84	291.50	0.90	-62.94
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)CCCC#N)C2	REAL250004814115	0	36	-1.0	-53.38	319.83	4.04	-49.34
N#CCCCS(=O)(=O)[N-]C(=O)C1CCC2C1C2(F)F	REAL250004814116	0	32	-1.0	-56.89	289.52	2.84	-54.05
N#CCCCS(=O)(=O)[N-]C(=O)CC12CCC(CC1)C2	REAL250004814117	0	38	-1.0	-53.85	314.24	3.87	-49.98
CCCOCCCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004814118	0	37	-1.0	-54.09	329.21	1.97	-52.12
N#CCCCS(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=N1	REAL250004814119	0	29	-1.0	-51.99	285.09	2.13	-49.86
CC(C)C(C)C(C)CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004814120	0	42	-1.0	-52.51	335.85	3.82	-48.69
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CCCC#N)C[C@@H]12	REAL250004814121	0	33	-1.0	-59.94	303.04	1.34	-58.60
CC1(C)CCC(C(=O)[N-]S(=O)(=O)CCCC#N)CO1	REAL250004814122	0	38	-1.0	-52.14	318.62	1.68	-50.46
CC1(C(=O)[N-]S(=O)(=O)CCCC#N)CC1C(F)(F)F	REAL250004814123	0	31	-1.0	-50.01	293.47	2.69	-47.32
N#CCCCS(=O)(=O)[N-]C(=O)C1CCCCC12CCC2	REAL250004814124	0	41	-1.0	-53.04	324.69	4.42	-48.62
N#CCCCS(=O)(=O)[N-]C(=O)C12CCCC1C2(F)F	REAL250004814125	0	32	-1.0	-54.60	297.45	3.06	-51.54
N#CCCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CO1	REAL250004814126	0	32	-1.0	-58.98	298.42	2.78	-56.20
CC1(CC(=O)[N-]S(=O)(=O)CCCC#N)CCCO1	REAL250004814127	0	35	-1.0	-53.03	297.92	1.93	-51.10
COC1=CC=CC(CC(=O)[N-]S(=O)(=O)CCCC#N)=N1	REAL250004814128	0	34	-1.0	-59.46	316.34	0.33	-59.13
N#CCCCS(=O)(=O)[N-]C(=O)C1C2C3CC1C(=O)C32	REAL250004814129	0	32	-1.0	-62.81	292.24	2.44	-60.37
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CN2N=NC=C12	REAL250004814130	0	30	-1.0	-54.88	288.29	1.49	-53.39
N#CCCCS(=O)(=O)[N-]C(=O)CC1CC2(CC2)C1	REAL250004814131	0	35	-1.0	-53.36	310.96	3.82	-49.54
CC1=NN(C)C(CC(=O)[N-]S(=O)(=O)CCCC#N)=C1	REAL250004814132	0	34	-1.0	-55.14	313.61	1.46	-53.68
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004814133	0	39	-1.0	-53.46	326.23	3.58	-49.88
N#CCCCS(=O)(=O)[N-]C(=O)C12CCC(F)(CC1)C2	REAL250004814134	0	35	-1.0	-53.81	305.88	3.21	-50.60
CC1(C)CC2(CC2C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004814135	0	38	-1.0	-55.24	329.11	4.18	-51.06
N#CCCCS(=O)(=O)[N-]C(=O)C1CCCC12CCC2	REAL250004814136	0	38	-1.0	-55.60	318.31	3.87	-51.73
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004814137	0	25	-1.0	-51.97	254.20	1.30	-50.67
CC1=NN=C2CC(C(=O)[N-]S(=O)(=O)CCCC#N)CN12	REAL250004814138	0	34	-1.0	-50.79	309.53	2.77	-48.02
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004814139	0	25	-1.0	-51.97	254.20	1.30	-50.67
CC12CC(CC(=O)[N-]S(=O)(=O)CCCC#N)(C1)CO2	REAL250004814140	0	36	-1.0	-54.95	313.38	1.52	-53.43
N#CCCCS(=O)(=O)[N-]C(=O)C1=CN=C2C=CC=CN12	REAL250004814141	0	31	-1.0	-62.04	292.71	3.35	-58.69
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCCC[C@H]12	REAL250004814142	0	41	-1.0	-55.51	328.12	4.29	-51.22
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CCCC#N)C[C@@H]12	REAL250004814143	0	32	-1.0	-56.47	290.62	3.01	-53.46
N#CCCCS(=O)(=O)[N-]C(=O)CCC12CCC(CC1)C2	REAL250004814144	0	41	-1.0	-52.70	336.37	4.57	-48.13
N#CCCCS(=O)(=O)[N-]C(=O)CC12CC(C1)C(=O)NC2	REAL250004814145	0	36	-1.0	-52.91	313.99	-0.18	-53.09
CC1=NC=C(C(=O)[N-]S(=O)(=O)CCCC#N)C=C1C#N	REAL250004814146	0	31	-1.0	-50.30	303.52	1.84	-48.46
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1	REAL250004814147	0	28	-1.0	-60.50	269.06	1.59	-58.91
N#CCCCS(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004814148	0	31	-1.0	-52.31	283.12	2.43	-49.88
N#CCCCS(=O)(=O)[N-]C(=O)C(F)C1CCOC1	REAL250004814149	0	32	-1.0	-49.98	287.63	0.41	-49.57
CCC1(C)CCC(C(=O)[N-]S(=O)(=O)CCCC#N)O1	REAL250004814150	0	38	-1.0	-58.90	325.30	2.92	-55.98
N#CCCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)CO1	REAL250004814151	0	36	-1.0	-58.44	313.45	2.59	-55.85
N#CCCCS(=O)(=O)[N-]C(=O)C1CC2(CC(F)C2)C1	REAL250004814152	0	35	-1.0	-55.26	312.86	3.60	-51.66
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC2=CN=NN2C=C1	REAL250004814153	0	30	-1.0	-52.14	289.73	1.33	-50.81
N#CCCCS(=O)(=O)[N-]C(=O)C12CC(C1)OC2	REAL250004814154	0	30	-1.0	-52.20	274.96	0.16	-52.04
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(CCF)C=C1	REAL250004814155	0	34	-1.0	-56.71	317.79	4.35	-52.36
N#CCCCS(=O)(=O)[N-]C(=O)C1CC2=CSC=C2C1	REAL250004814156	0	32	-1.0	-52.33	303.13	3.36	-48.97
COC1=CN=NC(C(=O)[N-]S(=O)(=O)CCCC#N)=C1	REAL250004814157	0	30	-1.0	-56.46	288.97	-0.95	-57.41
CC(F)(F)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004814158	0	31	-1.0	-52.54	294.68	2.70	-49.84
CC1CC(=O)NCC1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004814159	0	35	-1.0	-50.48	308.04	-0.60	-51.08
CC1(C)C(C)(C)C1(F)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004814160	0	37	-1.0	-54.07	316.94	3.41	-50.66
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004814161	0	32	-1.0	-55.72	283.20	0.29	-55.43
CC1(C)CC(CC(=O)[N-]S(=O)(=O)CCCC#N)CO1	REAL250004814162	0	38	-1.0	-53.47	326.46	1.89	-51.58
N#CCCCS(=O)(=O)[N-]C(=O)C1CCCCC(=O)C1	REAL250004814163	0	36	-1.0	-53.49	310.35	2.57	-50.92
COC1(C#N)CC(C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004814164	0	33	-1.0	-49.79	308.54	0.69	-49.10
N#CCCCS(=O)(=O)[N-]C(=O)C1CCC2(CCC2)O1	REAL250004814165	0	36	-1.0	-59.47	314.91	2.80	-56.67
CC1CCCC(C(=O)[N-]S(=O)(=O)CCCC#N)CC1	REAL250004814166	0	40	-1.0	-53.36	323.87	3.97	-49.39
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCC2=C1	REAL250004814167	0	32	-1.0	-60.06	295.85	4.12	-55.94
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004814168	0	28	-1.0	-52.12	268.22	2.06	-50.06
N#CCCCS(=O)(=O)[N-]C(=O)C1=NC2=NC=CN2C=C1	REAL250004814169	0	30	-1.0	-61.49	290.71	3.77	-57.72
CC1=NNC(C(=O)[N-]S(=O)(=O)CCCC#N)=C1Cl	REAL250004814170	0	28	-1.0	-50.59	286.28	0.15	-50.44
N#CCCCS(=O)(=O)[N-]C(=O)C1(C#N)CC(=O)C1	REAL250004814171	0	28	-1.0	-45.46	279.54	0.90	-44.56
CC12CC(C(=O)[N-]S(=O)(=O)CCCC#N)(C1)CCO2	REAL250004814172	0	36	-1.0	-53.76	309.23	1.49	-52.27
CC(C)(C#N)CCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004814173	0	34	-1.0	-54.72	306.70	2.43	-52.29
N#CCCCS(=O)(=O)[N-]C(=O)CC1CCC(=O)C1	REAL250004814174	0	33	-1.0	-56.14	297.26	2.07	-54.07
N#CCCCS(=O)(=O)[N-]C(=O)C1CC(C2CCC2)C1	REAL250004814175	0	38	-1.0	-55.23	325.70	4.31	-50.92
N#CCCCS(=O)(=O)[N-]C(=O)C1CCCC2(CCC2)C1	REAL250004814176	0	41	-1.0	-54.92	336.71	4.56	-50.36
CC1(C(=O)[N-]S(=O)(=O)CCCC#N)C=CCCC1	REAL250004814177	0	35	-1.0	-54.65	300.91	3.21	-51.44
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1COC2	REAL250004814178	0	33	-1.0	-58.36	301.79	2.03	-56.33
CC1CC(C(=O)[N-]S(=O)(=O)CCCC#N)CCS1	REAL250004814179	0	35	-1.0	-51.43	313.15	3.34	-48.09
N#CCCCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1	REAL250004814180	0	35	-1.0	-56.35	303.33	3.65	-52.70
N#CCCCS(=O)(=O)[N-]C(=O)C1(C2=CC=NC=C2)CC1	REAL250004814181	0	34	-1.0	-53.99	307.03	3.40	-50.59
CC(C)(F)CCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004814182	0	33	-1.0	-52.14	296.22	2.45	-49.69
COC1CC(CCC(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004814183	0	38	-1.0	-54.71	333.88	2.17	-52.54
CCC1=C(C)C(C(=O)[N-]S(=O)(=O)CCCC#N)=NO1	REAL250004814184	0	33	-1.0	-57.36	305.81	2.12	-55.24
N#CCCCS(=O)(=O)[N-]C(=O)C1(F)CC2(CCC2)C1	REAL250004814185	0	35	-1.0	-52.21	312.63	3.54	-48.67
N#CCCCS(=O)(=O)[N-]C(=O)C1=NNC=C1C1CCC1	REAL250004814186	0	35	-1.0	-53.32	314.07	1.70	-51.62
N#CCCCS(=O)(=O)[N-]C(=O)C1=C(C2CCC2)C=NN1	REAL250004814186	1	35	-1.0	-53.32	314.07	1.70	-51.62
N#CCCCS(=O)(=O)[N-]C(=O)[C@]12COC[C@H]1C2(F)F	REAL250004814187	0	30	-1.0	-52.79	288.92	0.47	-52.32
N#CCCCS(=O)(=O)[N-]C(=O)CN1C=NC=N1	REAL250004814188	0	27	-1.0	-58.51	265.66	2.22	-56.29
COCC(C)(O)CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004814189	0	35	-1.0	-49.68	307.79	-0.89	-50.57
CCC1=C(C(=O)[N-]S(=O)(=O)CCCC#N)C=CS1	REAL250004814190	0	31	-1.0	-55.26	297.88	3.12	-52.14
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004814191	0	37	0.0	-61.13	315.87	2.81	-58.32
CCCCN1C=C(C(=O)[N-]S(=O)(=O)CCCC#N)N=N1	REAL250004814192	0	36	-1.0	-55.89	332.24	1.37	-54.52
CCCC1=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=NN1C	REAL250004814193	0	37	-1.0	-63.03	334.34	2.40	-60.63
CCCC1=NN(C)C(C(=O)[N-]S(=O)(=O)CCCC#N)=C1	REAL250004814194	0	37	-1.0	-53.91	332.12	3.03	-50.88
CC(C)CC1=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=NO1	REAL250004814195	0	36	-1.0	-56.40	328.56	2.85	-53.55
CC1=C(C2CC2)ON=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004814196	0	34	-1.0	-57.19	316.40	2.93	-54.26
N#CCCCS(=O)(=O)[N-]C(=O)C(F)C1CCOCC1	REAL250004814197	0	35	-1.0	-51.32	305.65	1.20	-50.12
CC(C)(F)C(C)(F)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004814198	0	33	-1.0	-52.77	294.34	2.16	-50.61
N#CCCCS(=O)(=O)[N-]C(=O)C1(C#N)CC2CC2C1	REAL250004814199	0	33	-1.0	-49.15	303.75	3.06	-46.09
CC1(C)NC(=O)CC1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004814200	0	35	-1.0	-48.00	307.27	-0.53	-48.53
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004814201	0	33	-1.0	-55.53	298.84	-0.56	-56.09
CC1CC(CC(=O)[N-]S(=O)(=O)CCCC#N)C(C)O1	REAL250004814202	0	38	-1.0	-51.66	321.57	1.77	-49.89
N#CCCCS(=O)(=O)[N-]C(=O)C1=COC(Cl)=C1	REAL250004814203	0	25	-1.0	-53.18	268.11	1.29	-51.89
CC1=C(C(=O)[N-]S(=O)(=O)CCCC#N)SC(F)=C1	REAL250004814204	0	28	-1.0	-49.89	282.80	2.45	-47.44
CC1(C)[C@H](C(=O)[N-]S(=O)(=O)CCCC#N)[C@@H]1C(F)F	REAL250004814205	0	34	-1.0	-51.48	306.04	3.22	-48.26
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=CC=N1	REAL250004814206	0	34	-1.0	-59.78	313.61	2.97	-56.81
COC1=NC=C(C(=O)[N-]S(=O)(=O)CCCC#N)C(C)=N1	REAL250004814207	0	33	-1.0	-49.28	306.79	-1.94	-51.22
CC(CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004814208	0	36	-1.0	-51.99	323.46	2.85	-49.14
N#CCCCS(=O)(=O)[N-]C(=O)C1C2C3CC1CC32	REAL250004814209	0	33	-1.0	-55.80	288.25	3.30	-52.50
N#CCCCS(=O)(=O)[N-]C(=O)C1CC(N2C=CN=C2)C1	REAL250004814210	0	35	-1.0	-52.16	315.62	3.65	-48.51
N#CCCCS(=O)(=O)[N-]C(=O)C1CCCN2C=NN=C12	REAL250004814211	0	34	-1.0	-62.34	305.15	3.48	-58.86
N#CCCCS(=O)(=O)[N-]C(=O)C=CC1CCC1	REAL250004814212	0	32	-1.0	-55.05	292.69	3.08	-51.97
CC1=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=CN1C	REAL250004814213	0	32	-1.0	-65.08	296.67	2.77	-62.31
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CCCC#N)C(F)=C1	REAL250004814214	0	34	-1.0	-61.38	315.75	4.26	-57.12
C[NH+](C)CCSCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004814215	0	37	0.0	-70.16	333.16	3.02	-67.14
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004814216	0	40	0.0	-55.89	329.46	3.34	-52.55
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004814216	1	40	0.0	-55.89	329.46	3.34	-52.55
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004814217	0	35	-1.0	-55.66	318.60	4.71	-50.95
CC1=NC=C(C(=O)[N-]S(=O)(=O)CCCC#N)O1	REAL250004814218	0	27	-1.0	-54.40	267.44	-1.88	-56.28
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H](N2C=NN=C2)C1	REAL250004814219	0	34	-1.0	-53.04	310.42	4.35	-48.69
O=C([N-]S(=O)(=O)C1=CC=C2COCC2=C1)C1=CC=CO1	REAL250004814220	0	30	-1.0	-53.18	280.93	0.44	-52.74
O=C([N-]S(=O)(=O)C1=CC=C2COCC2=C1)C1CC1	REAL250004814221	0	30	-1.0	-50.29	271.40	0.93	-49.36
CC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814222	0	35	-1.0	-48.47	299.11	1.52	-46.95
CCCCCC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814223	0	38	-1.0	-48.62	325.39	2.47	-46.15
O=C([N-]S(=O)(=O)C1=CC=C2COCC2=C1)C1=COC=C1	REAL250004814224	0	30	-1.0	-53.14	281.24	0.43	-52.71
O=C([N-]S(=O)(=O)C1=CC=C2COCC2=C1)C1CCC1	REAL250004814225	0	33	-1.0	-50.14	287.59	1.43	-48.71
O=C([N-]S(=O)(=O)C1=CC=C2COCC2=C1)C1CCCC1	REAL250004814226	0	36	-1.0	-49.97	305.23	2.03	-47.94
CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814227	0	38	-1.0	-47.43	314.08	2.04	-45.39
CCOCC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814228	0	33	-1.0	-51.15	295.47	0.49	-50.66
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814229	0	33	-1.0	-50.98	290.28	1.44	-49.54
CC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814230	0	38	-1.0	-48.87	321.45	2.21	-46.66
COCCCC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814231	0	36	-1.0	-50.25	316.06	-0.02	-50.27
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814232	0	36	-1.0	-51.83	315.69	1.19	-50.64
CC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814233	0	33	-1.0	-49.66	287.31	1.64	-48.02
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814234	0	38	-1.0	-48.50	315.41	2.72	-45.78
CSCC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814235	0	30	-1.0	-49.56	283.95	0.58	-48.98
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814236	0	35	-1.0	-49.43	299.56	1.45	-47.98
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814237	0	35	-1.0	-49.72	301.32	1.34	-48.38
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814238	0	32	-1.0	-48.85	281.44	0.81	-48.04
CCCCC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814239	0	35	-1.0	-48.76	303.89	1.69	-47.07
CCCC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814240	0	32	-1.0	-48.54	282.39	0.91	-47.63
O=C(CC1CC1)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814241	0	33	-1.0	-49.01	291.80	1.69	-47.32
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814242	0	33	-1.0	-51.35	293.83	0.23	-51.12
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814243	0	33	-1.0	-51.35	293.83	0.23	-51.12
CC(C)OCC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814244	0	36	-1.0	-51.43	315.74	1.23	-50.20
CCCOCC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814245	0	36	-1.0	-51.00	316.96	1.30	-49.70
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814246	0	36	-1.0	-51.64	310.50	0.92	-50.72
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814247	0	38	-1.0	-50.54	315.55	1.83	-48.71
COC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814248	0	36	-1.0	-50.63	313.70	0.77	-49.86
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814249	0	36	-1.0	-51.98	311.90	2.34	-49.64
O=C([N-]S(=O)(=O)C1=CC=C2COCC2=C1)C1=COC=N1	REAL250004814250	0	29	-1.0	-54.55	275.76	-3.05	-57.60
COCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814251	0	36	-1.0	-46.92	314.27	-0.09	-47.01
C=CCOCC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814252	0	34	-1.0	-51.33	308.37	1.07	-50.26
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814253	0	33	-1.0	-48.37	295.20	1.47	-46.90
O=C(CCC1CC1)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814254	0	36	-1.0	-48.65	313.98	2.48	-46.17
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814255	0	38	-1.0	-48.90	315.46	2.01	-46.89
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814256	0	36	-1.0	-52.68	307.34	0.68	-52.00
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814257	0	38	-1.0	-49.62	321.06	2.20	-47.42
O=C([N-]S(=O)(=O)C1=CC=C2COCC2=C1)C1CC=CC1	REAL250004814258	0	34	-1.0	-49.48	296.41	1.92	-47.56
O=C(CC1CCC1)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814259	0	36	-1.0	-49.47	308.78	2.21	-47.26
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814260	0	33	-1.0	-51.08	295.56	1.52	-49.56
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C3COCC3=C2)CC1	REAL250004814261	0	36	-1.0	-52.03	313.73	2.12	-49.91
O=C([N-]S(=O)(=O)C1=CC=C2COCC2=C1)C1=COCC1	REAL250004814262	0	32	-1.0	-51.27	288.64	0.02	-51.25
CC(C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1)C1CC1	REAL250004814263	0	36	-1.0	-49.07	311.37	2.27	-46.80
CCOCCC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814264	0	36	-1.0	-46.74	316.42	0.19	-46.55
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C3COCC3=C2)CCC1	REAL250004814265	0	36	-1.0	-51.14	306.12	1.97	-49.17
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814266	0	36	-1.0	-48.65	316.70	2.26	-46.39
O=C([N-]S(=O)(=O)C1=CC=C2COCC2=C1)C1=CCCC1	REAL250004814267	0	34	-1.0	-52.78	298.92	2.03	-50.75
O=C(C=C1CCC1)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814268	0	34	-1.0	-52.59	300.05	2.15	-50.44
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814269	0	33	-1.0	-52.10	291.32	1.52	-50.58
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=C3COCC3=C2)C1	REAL250004814270	0	36	-1.0	-50.06	307.34	2.03	-48.03
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C3COCC3=C2)CC1	REAL250004814271	0	33	-1.0	-50.81	291.09	1.60	-49.21
CSC=CC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814272	0	31	-1.0	-50.09	296.55	1.06	-49.03
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814273	0	36	-1.0	-50.26	308.00	2.14	-48.12
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814274	0	36	-1.0	-50.22	307.99	2.14	-48.08
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C3COCC3=C2)COC1	REAL250004814275	0	34	-1.0	-46.41	298.12	-0.73	-47.14
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814276	0	33	-1.0	-46.79	299.57	-2.17	-48.96
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814277	0	34	-1.0	-50.19	309.67	2.21	-47.98
CC1(CC(=O)[N-]S(=O)(=O)C2=CC=C3COCC3=C2)CC1	REAL250004814278	0	36	-1.0	-48.93	311.80	2.18	-46.75
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814279	0	38	-1.0	-48.57	317.34	2.18	-46.39
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814280	0	33	-1.0	-50.76	292.78	1.60	-49.16
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814281	0	33	-1.0	-50.82	292.77	1.60	-49.22
O=C([N-]S(=O)(=O)C1=CC=C2COCC2=C1)C1(F)CCC1	REAL250004814282	0	33	-1.0	-48.69	294.07	1.47	-47.22
CCC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814283	0	29	-1.0	-48.38	260.89	0.15	-48.23
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814284	0	36	-1.0	-52.45	312.30	2.22	-50.23
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814285	0	36	-1.0	-50.91	314.23	2.37	-48.54
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814286	0	36	-1.0	-50.86	311.90	2.22	-48.64
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814287	0	36	-1.0	-49.46	310.08	1.74	-47.72
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814288	0	36	-1.0	-50.26	308.70	2.37	-47.89
N#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814289	0	33	-1.0	-52.29	303.24	1.43	-50.86
CC1CC1CC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814290	0	36	-1.0	-49.27	311.14	2.32	-46.95
O=C([N-]S(=O)(=O)C1=CC=C2COCC2=C1)C1CC12CC2	REAL250004814291	0	34	-1.0	-51.34	303.83	2.40	-48.94
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C3COCC3=C2)CC1F	REAL250004814292	0	33	-1.0	-54.84	295.78	1.70	-53.14
O=C([N-]S(=O)(=O)C1=CC=C2COCC2=C1)C1(F)CC1	REAL250004814293	0	30	-1.0	-48.56	278.05	0.98	-47.58
COC1(C(=O)[N-]S(=O)(=O)C2=CC=C3COCC3=C2)CC1	REAL250004814294	0	34	-1.0	-49.30	301.72	0.11	-49.19
O=C([N-]S(=O)(=O)C1=CC=C2COCC2=C1)C1(CF)CC1	REAL250004814295	0	33	-1.0	-46.62	295.82	1.69	-44.93
CCCC=CC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814296	0	36	-1.0	-50.82	317.06	2.30	-48.52
CC(CF)C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814297	0	32	-1.0	-44.16	287.23	0.92	-43.24
COCC=CC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814298	0	34	-1.0	-51.88	307.83	-0.20	-52.08
O=C(COC1CC1)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814299	0	34	-1.0	-51.87	305.81	1.28	-50.59
O=C([N-]S(=O)(=O)C1=CC=C2COCC2=C1)C1CCC1F	REAL250004814300	0	33	-1.0	-53.86	292.04	1.55	-52.31
O=C([N-]S(=O)(=O)C1=CC=C2COCC2=C1)[C@@H]1C[C@H]1CF	REAL250004814301	0	33	-1.0	-50.90	299.36	1.74	-49.16
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814302	0	31	-1.0	-45.01	292.39	1.35	-43.66
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814303	0	31	-1.0	-57.26	288.35	1.23	-56.03
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814304	0	36	-1.0	-48.45	316.81	2.14	-46.31
CC(C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1)=C1CC1	REAL250004814305	0	34	-1.0	-52.57	305.77	2.47	-50.10
O=C([N-]S(=O)(=O)C1=CC=C2COCC2=C1)C1CC(F)C1	REAL250004814306	0	33	-1.0	-50.24	294.25	1.53	-48.71
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814307	0	32	-1.0	-47.65	288.86	0.96	-46.69
NC(=O)CCC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814308	0	33	-1.0	-49.72	298.57	-3.02	-52.74
O=C([N-]S(=O)(=O)C1=CC=C2COCC2=C1)C1CC1F	REAL250004814309	0	30	-1.0	-45.78	278.19	1.03	-44.75
O=C(C=CC1CC1)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814310	0	34	-1.0	-51.27	306.43	2.33	-48.94
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814311	0	33	-1.0	-50.76	292.78	1.60	-49.16
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814312	0	33	-1.0	-51.25	293.81	0.23	-51.02
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2=CC=C3COCC3=C2)[C@H]1C	REAL250004814313	0	36	-1.0	-51.73	312.27	2.25	-49.48
C#CCOCC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814314	0	32	-1.0	-53.07	301.25	1.03	-52.04
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004814315	0	32	-1.0	-52.12	294.26	2.09	-50.03
O=C([N-]S(=O)(=O)C1=CC=C2COCC2=C1)[C@H]1CC(=O)N1	REAL250004814316	0	31	-1.0	-47.82	285.25	-3.27	-51.09
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)O1	REAL250004814317	0	28	-1.0	-41.49	276.12	1.74	-39.75
CN1C=C(C=CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C=N1	REAL250004814318	0	35	-1.0	-48.43	312.65	2.16	-46.27
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CCOCC1	REAL250004814319	0	35	-1.0	-42.98	292.24	0.96	-42.02
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N)O1	REAL250004814320	0	35	-1.0	-46.32	313.51	3.33	-42.99
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1	REAL250004814321	0	32	-1.0	-44.88	297.49	3.63	-41.25
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1=CC=CC(F)=C1	REAL250004814322	0	34	-1.0	-42.04	305.44	3.88	-38.16
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1CCCCC1	REAL250004814323	0	40	-1.0	-42.32	318.87	4.06	-38.26
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC2CCC1C2	REAL250004814327	0	38	-1.0	-44.24	305.04	3.67	-40.57
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1	REAL250004814328	0	31	-1.0	-41.34	283.05	3.30	-38.04
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004814329	0	30	-1.0	-43.94	271.62	1.47	-42.47
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1=CC=CS1	REAL250004814330	0	31	-1.0	-41.94	289.25	2.93	-39.01
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004814331	0	28	-1.0	-46.34	259.07	1.13	-45.21
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)SC=C1	REAL250004814332	0	31	-1.0	-44.53	284.74	2.79	-41.74
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)S1	REAL250004814333	0	31	-1.0	-45.69	289.64	2.96	-42.73
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C=CC1=CC=CO1	REAL250004814334	0	32	-1.0	-45.95	291.59	2.51	-43.44
COC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C=C1	REAL250004814335	0	35	-1.0	-45.33	306.06	2.55	-42.78
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1F	REAL250004814336	0	31	-1.0	-50.63	281.20	3.29	-47.34
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004814337	0	31	-1.0	-46.68	276.65	3.23	-43.45
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1	REAL250004814338	0	37	-1.0	-42.42	320.42	4.63	-37.79
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CCCCC1	REAL250004814339	0	37	-1.0	-43.14	301.19	3.39	-39.75
CCCCCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814340	0	36	-1.0	-41.76	303.51	3.16	-38.60
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CSC=C1	REAL250004814341	0	28	-1.0	-45.69	267.81	2.10	-43.59
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C=CO1	REAL250004814342	0	31	-1.0	-45.25	277.39	1.88	-43.37
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004814343	0	35	-1.0	-43.52	294.38	3.34	-40.18
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004814344	0	28	-1.0	-46.86	259.39	1.14	-45.72
COC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=C1	REAL250004814345	0	35	-1.0	-48.91	306.13	2.53	-46.38
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1	REAL250004814346	0	32	-1.0	-41.10	297.45	3.63	-37.47
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004814347	0	34	-1.0	-43.04	282.07	2.70	-40.34
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814348	0	34	-1.0	-45.45	292.70	3.86	-41.59
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=C1	REAL250004814349	0	37	-1.0	-45.87	314.09	4.52	-41.35
CC1=CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=CC(C)=C1	REAL250004814350	0	37	-1.0	-47.73	319.45	4.56	-43.17
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CCC1CCCC1	REAL250004814351	0	40	-1.0	-41.91	325.62	4.23	-37.68
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1	REAL250004814352	0	31	-1.0	-44.92	283.06	3.30	-41.62
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=C1	REAL250004814353	0	34	-1.0	-40.37	305.43	3.88	-36.49
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CC=CS1	REAL250004814354	0	28	-1.0	-44.98	267.83	2.16	-42.82
CC(C)(C)CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814355	0	36	-1.0	-40.07	292.21	2.63	-37.44
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C=NN1C	REAL250004814356	0	34	-1.0	-46.13	296.60	1.37	-44.76
CCCC1=NNC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=C1	REAL250004814357	0	37	-1.0	-41.00	322.68	1.64	-39.36
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=N1	REAL250004814358	0	33	-1.0	-49.88	294.09	1.95	-47.93
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C=C1	REAL250004814359	0	37	-1.0	-46.39	319.53	4.67	-41.72
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C(C)=C1	REAL250004814360	0	37	-1.0	-45.57	314.07	4.53	-41.04
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1F	REAL250004814361	0	34	-1.0	-46.14	304.45	3.86	-42.28
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=C1	REAL250004814362	0	34	-1.0	-47.29	298.06	3.90	-43.39
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C=C1C	REAL250004814363	0	37	-1.0	-47.95	315.02	4.43	-43.52
CC(C)CCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814364	0	36	-1.0	-41.83	299.58	2.90	-38.93
CN1C=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C=N1	REAL250004814365	0	31	-1.0	-45.72	281.05	0.92	-44.80
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004814366	0	35	-1.0	-42.64	293.03	3.27	-39.37
CC1=CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=C(C)O1	REAL250004814367	0	34	-1.0	-45.75	299.29	2.71	-43.04
CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814368	0	37	-1.0	-43.46	315.77	4.31	-39.15
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CN1C=CC=CC1=O	REAL250004814369	0	34	-1.0	-52.48	303.20	2.44	-50.04
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CSCC#N	REAL250004814370	0	29	-1.0	-44.99	282.89	1.90	-43.09
CN1C=CC=C1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814371	0	32	-1.0	-47.26	280.73	3.08	-44.18
COC(=O)NCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814372	0	32	-1.0	-39.14	288.51	-2.07	-41.21
CSC(C)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814373	0	31	-1.0	-44.05	280.63	1.84	-42.21
CCSCCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814374	0	34	-1.0	-40.15	305.21	2.96	-37.19
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)O1	REAL250004814375	0	34	-1.0	-46.75	302.47	2.74	-44.01
CN1C=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C=CC1=O	REAL250004814376	0	34	-1.0	-41.32	301.46	2.01	-39.31
CCC1=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C=NN1C	REAL250004814377	0	37	-1.0	-46.58	318.93	2.11	-44.47
CCC1=NNC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=C1	REAL250004814378	0	34	-1.0	-41.31	301.16	0.86	-40.45
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CCC1CCCO1	REAL250004814379	0	38	-1.0	-43.88	316.93	1.92	-41.96
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1COCCO1	REAL250004814380	0	33	-1.0	-43.98	284.13	0.11	-43.87
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CCC(C)(F)F	REAL250004814381	0	33	-1.0	-40.35	293.13	2.52	-37.83
COCCCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814382	0	34	-1.0	-43.45	294.19	0.67	-42.78
CCOC(C)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814383	0	34	-1.0	-45.17	293.80	1.76	-43.41
CCOCCCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814384	0	37	-1.0	-43.40	316.04	1.64	-41.76
CC(C)OCCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814385	0	37	-1.0	-40.56	314.81	1.62	-38.94
COC(=O)N(C)CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814386	0	35	-1.0	-48.12	309.26	0.83	-47.29
CC1=CNC=C1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814387	0	32	-1.0	-51.03	281.99	1.68	-49.35
CN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814388	0	35	-1.0	-43.11	311.60	1.98	-41.13
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)COCC1CC1	REAL250004814389	0	35	-1.0	-45.08	305.26	2.64	-42.44
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C=C1	REAL250004814390	0	34	-1.0	-46.83	298.05	3.91	-42.92
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1CCCC1	REAL250004814391	0	37	-1.0	-42.38	302.21	3.42	-38.96
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=C1C	REAL250004814392	0	37	-1.0	-46.02	309.53	4.39	-41.63
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1=CSC=C1	REAL250004814393	0	31	-1.0	-41.58	289.01	2.75	-38.83
CCCCC(CC)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814394	0	42	-1.0	-41.53	336.54	4.95	-36.58
CCC(CC)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814395	0	36	-1.0	-41.54	293.54	3.41	-38.13
CCCCCCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814396	0	39	-1.0	-41.58	325.01	3.95	-37.63
CC(=O)NCCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814397	0	34	-1.0	-49.21	299.80	-0.84	-50.05
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1CCCO1	REAL250004814398	0	35	-1.0	-47.46	295.11	1.84	-45.62
COCCSCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814399	0	35	-1.0	-41.84	317.21	1.23	-40.61
CCOC1CC1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814400	0	35	-1.0	-41.91	305.12	1.52	-40.39
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814401	0	32	-1.0	-38.71	283.04	1.83	-36.88
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814402	0	35	-1.0	-38.45	301.84	2.51	-35.94
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814403	0	34	-1.0	-41.21	298.22	-0.63	-41.84
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)O1	REAL250004814404	0	31	-1.0	-46.93	280.98	1.95	-44.98
C=CCSCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814405	0	32	-1.0	-43.16	296.35	2.72	-40.44
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)OC=C1	REAL250004814406	0	31	-1.0	-46.48	276.95	1.77	-44.71
CC1=C(C)C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=C(C)O1	REAL250004814407	0	37	-1.0	-48.34	324.40	3.38	-44.96
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)N1C	REAL250004814408	0	35	-1.0	-47.70	300.88	3.59	-44.11
CC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814409	0	34	-1.0	-42.62	299.10	3.91	-38.71
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1	REAL250004814410	0	35	-1.0	-41.60	309.64	1.63	-39.97
CC1=CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=C(C)N1C	REAL250004814411	0	38	-1.0	-51.89	321.03	3.70	-48.19
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CCC1=CC=CO1	REAL250004814412	0	34	-1.0	-42.14	301.17	2.73	-39.41
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814413	0	33	-1.0	-41.71	297.78	1.99	-39.72
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)COC1CCCC1	REAL250004814414	0	38	-1.0	-45.20	318.53	3.10	-42.10
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814415	0	37	-1.0	-40.88	318.53	0.18	-40.70
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CCN1C=CC=N1	REAL250004814416	0	34	-1.0	-41.97	301.42	1.80	-40.17
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814417	0	34	-1.0	-50.86	295.28	0.86	-50.00
CC(C)SCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814418	0	34	-1.0	-43.46	301.81	2.79	-40.67
CCCCSCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814419	0	37	-1.0	-42.73	326.54	3.74	-38.99
CSCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814420	0	28	-1.0	-43.04	262.07	1.27	-41.77
CSCCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814421	0	31	-1.0	-39.97	283.75	2.08	-37.89
CC(C)(C)SCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814422	0	37	-1.0	-43.74	318.41	3.27	-40.47
CC1=NOC(C)=C1CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814423	0	36	-1.0	-42.99	316.15	2.59	-40.40
CCC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814424	0	36	-1.0	-42.36	319.23	2.74	-39.62
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC1(Cl)Cl	REAL250004814425	0	28	-1.0	-39.09	282.53	2.64	-36.45
COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814426	0	35	-1.0	-51.82	303.98	3.62	-48.20
CCCCCCCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814427	0	42	-1.0	-41.48	346.50	4.73	-36.75
CC(C)C1=NNC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=C1	REAL250004814428	0	37	-1.0	-41.36	320.00	1.40	-39.96
CCCSCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814429	0	34	-1.0	-42.99	305.04	2.96	-40.03
CC(=CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C1CC1	REAL250004814430	0	35	-1.0	-43.64	296.61	3.54	-40.10
COC1=CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=CC=N1	REAL250004814431	0	34	-1.0	-44.18	304.01	-0.05	-44.23
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CNC(C(N)=O)=C1	REAL250004814432	0	33	-1.0	-55.76	300.18	-2.27	-58.03
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C=C(C1CC1)C1CC1	REAL250004814433	0	39	-1.0	-43.90	320.01	4.70	-39.20
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C=C1CCCC1	REAL250004814434	0	35	-1.0	-45.29	294.44	3.42	-41.87
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=C1	REAL250004814435	0	34	-1.0	-42.99	297.52	1.97	-41.02
CN1C=C(CCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C=N1	REAL250004814436	0	37	-1.0	-44.34	323.24	2.41	-41.93
CCOC(CC)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814437	0	37	-1.0	-44.19	314.84	2.62	-41.57
CC(C)COC(C)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814438	0	40	-1.0	-45.42	335.40	3.24	-42.18
CCCC(C)=CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814439	0	37	-1.0	-43.22	311.66	3.63	-39.59
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CS(C)(=O)=O	REAL250004814440	0	30	-1.0	-56.61	280.54	-2.06	-58.67
CC(OCC1CC1)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814441	0	38	-1.0	-45.56	325.24	3.37	-42.19
CC(CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C1CC1	REAL250004814442	0	37	-1.0	-41.40	306.91	3.62	-37.78
CC(C)OCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814443	0	34	-1.0	-44.84	293.86	1.79	-43.05
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC(C1CC1)C1CC1	REAL250004814444	0	41	-1.0	-41.15	337.45	5.06	-36.09
C=CCCOCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814445	0	35	-1.0	-44.30	307.90	2.42	-41.88
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C(=O)N1	REAL250004814446	0	34	-1.0	-59.34	300.84	1.07	-58.27
COCCOCCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814447	0	38	-1.0	-42.33	328.15	0.14	-42.19
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CNC(=O)C1	REAL250004814448	0	32	-1.0	-39.53	279.55	-1.60	-41.13
CCCOCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814449	0	34	-1.0	-44.53	295.09	1.86	-42.67
CCCCOC(C)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814450	0	40	-1.0	-45.01	336.79	3.33	-41.68
CC(C)CCOCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814451	0	40	-1.0	-44.31	334.15	3.15	-41.16
COCCCCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814452	0	37	-1.0	-41.42	315.68	1.45	-39.97
C=CCCOC(C)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814453	0	38	-1.0	-45.02	328.11	3.12	-41.90
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)S1	REAL250004814454	0	30	-1.0	-44.49	284.74	1.01	-43.48
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C=CC1=CSC=N1	REAL250004814455	0	31	-1.0	-48.05	295.38	1.51	-46.54
CCC(OC)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814456	0	34	-1.0	-43.58	293.29	1.62	-41.96
CN1N=CC=C1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814457	0	31	-1.0	-42.14	275.58	1.39	-40.75
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CC1	REAL250004814458	0	31	-1.0	-40.08	284.63	2.92	-37.16
CN1C=C(CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C=N1	REAL250004814459	0	34	-1.0	-45.29	301.84	1.61	-43.68
CCN1N=C(C)C=C1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814460	0	37	-1.0	-43.23	319.33	2.81	-40.42
COCCC(C)(C)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814808	0	40	-1.0	-45.12	327.34	1.60	-43.52
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(F)CCOC1	REAL250004814809	0	32	-1.0	-40.69	279.24	0.14	-40.55
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(CCF)CC1	REAL250004814810	0	34	-1.0	-41.82	298.51	2.95	-38.87
CCC1=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C=CN1C	REAL250004814811	0	38	-1.0	-51.82	322.50	3.90	-47.92
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C(C)(C)C1CC1	REAL250004814812	0	37	-1.0	-43.71	302.98	3.29	-40.42
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1(C)CCCC1	REAL250004814813	0	40	-1.0	-41.24	316.72	3.85	-37.39
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CCCCCC#N	REAL250004814814	0	37	-1.0	-46.88	324.36	3.68	-43.20
CCOC1CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C1	REAL250004814815	0	38	-1.0	-42.68	320.94	2.08	-40.60
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C2CCC2)CCC1	REAL250004814816	0	41	-1.0	-42.25	323.59	4.66	-37.59
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CCC(C)(C)CC1	REAL250004814817	0	41	-1.0	-45.55	328.35	4.39	-41.16
CC1CC=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)CC1	REAL250004814818	0	38	-1.0	-45.33	313.23	4.04	-41.29
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)N=N1	REAL250004814819	0	32	-1.0	-48.06	289.17	0.84	-47.22
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004814820	0	36	-1.0	-47.24	297.09	1.26	-45.98
CC(C)CCCCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814821	0	42	-1.0	-41.57	342.57	4.45	-37.12
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C)CCCCO1	REAL250004814822	0	38	-1.0	-42.60	306.67	1.74	-40.86
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1C[C@H]2CC(=O)[C@@H]1C2	REAL250004814823	0	37	-1.0	-45.80	307.82	2.77	-43.03
CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C1CCC1	REAL250004814824	0	37	-1.0	-42.59	305.87	3.47	-39.12
CCC(CC(F)F)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814825	0	36	-1.0	-40.71	305.85	3.67	-37.04
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814826	0	40	-1.0	-45.61	324.70	2.84	-42.77
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814827	0	34	-1.0	-52.89	298.95	1.54	-51.35
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814828	0	42	-1.0	-41.83	332.35	4.67	-37.16
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)N(C)N=C1	REAL250004814829	0	34	-1.0	-42.33	293.95	2.05	-40.28
COCC(C)(C)CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814830	0	40	-1.0	-40.79	323.81	1.84	-38.95
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CCC(F)CC1	REAL250004814831	0	37	-1.0	-45.95	305.95	3.39	-42.56
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=N1	REAL250004814832	0	36	-1.0	-49.86	314.76	2.75	-47.11
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)N=C1C	REAL250004814833	0	36	-1.0	-50.47	311.14	2.49	-47.98
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1CC(F)(F)C1	REAL250004814834	0	34	-1.0	-40.95	300.08	3.07	-37.88
C=CCC1(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)CCCC1	REAL250004814835	0	41	-1.0	-42.70	328.82	5.01	-37.69
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004814836	0	30	-1.0	-38.50	278.49	1.98	-36.52
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC2C=CC1C2	REAL250004814837	0	36	-1.0	-43.59	297.44	3.57	-40.02
CCCC1=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C=CN1	REAL250004814838	0	38	-1.0	-50.75	324.14	3.07	-47.68
COC(CC(C)C)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814839	0	40	-1.0	-44.49	327.31	3.38	-41.11
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CCC2CC2C1	REAL250004814840	0	38	-1.0	-42.94	308.32	4.02	-38.92
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004814841	0	32	-1.0	-44.16	281.98	3.09	-41.07
CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814842	0	34	-1.0	-42.98	297.84	3.89	-39.09
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C)CC1(F)F	REAL250004814843	0	31	-1.0	-42.76	280.14	2.47	-40.29
CC(CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N)N1C=CC=N1	REAL250004814844	0	37	-1.0	-41.80	315.97	2.23	-39.57
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C(F)=C1CCC1	REAL250004814845	0	32	-1.0	-43.74	284.49	2.88	-40.86
CC1CCCCC1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814846	0	40	-1.0	-41.47	310.88	3.70	-37.77
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CCCC(F)C1	REAL250004814847	0	37	-1.0	-43.15	307.55	3.47	-39.68
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C)CC1(F)Cl	REAL250004814848	0	31	-1.0	-42.02	289.58	2.81	-39.21
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004814849	0	31	-1.0	-47.56	273.92	2.40	-45.16
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814850	0	37	-1.0	-41.86	304.64	2.95	-38.91
CC1=C(C)CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)CC1	REAL250004814851	0	41	-1.0	-43.37	330.65	4.45	-38.92
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC2(CCC2)C1	REAL250004814852	0	38	-1.0	-43.30	314.60	3.96	-39.34
COC1=CC=NC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=C1	REAL250004814853	0	34	-1.0	-49.98	302.22	0.67	-49.31
CCN1C=CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=N1	REAL250004814854	0	34	-1.0	-53.00	301.81	1.75	-51.25
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C=CC1CCCC1	REAL250004814855	0	38	-1.0	-44.30	317.92	4.10	-40.20
COC1(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)CC1	REAL250004814856	0	32	-1.0	-42.02	279.61	0.85	-41.17
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CCC(=O)C1	REAL250004814857	0	33	-1.0	-41.62	285.79	1.79	-39.83
COCC1(CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N)CC1	REAL250004814858	0	38	-1.0	-42.52	322.68	1.90	-40.62
CN1C=CC(CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=N1	REAL250004814859	0	34	-1.0	-51.54	301.06	1.58	-49.96
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(CF)CCC1	REAL250004814860	0	34	-1.0	-45.74	289.60	3.02	-42.72
C=CCN1C=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)N=N1	REAL250004814861	0	34	-1.0	-47.14	310.37	0.85	-46.29
COC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)O1	REAL250004814862	0	32	-1.0	-43.79	292.05	1.60	-42.19
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CCCCC#N	REAL250004814863	0	34	-1.0	-42.77	302.86	2.90	-39.87
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004814864	0	31	-1.0	-46.02	273.42	2.70	-43.32
CC(=CC1=CC=CO1)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814865	0	35	-1.0	-45.75	306.11	3.42	-42.33
C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)CC1	REAL250004814866	0	40	-1.0	-43.02	322.01	3.99	-39.03
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C=CN1	REAL250004814867	0	38	-1.0	-51.01	322.72	2.88	-48.13
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCC1	REAL250004814868	0	38	-1.0	-44.45	319.20	4.37	-40.08
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004814869	0	39	-1.0	-43.59	312.33	4.09	-39.50
CC(CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N)N1C=CN=C1	REAL250004814870	0	37	-1.0	-38.37	316.59	3.72	-34.65
CCN1C=CC(CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=N1	REAL250004814871	0	37	-1.0	-51.73	322.59	2.45	-49.28
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2	REAL250004814872	0	33	-1.0	-45.06	285.80	0.82	-44.24
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC1C1CCCC1	REAL250004814873	0	41	-1.0	-44.73	335.36	4.89	-39.84
CCCC(C)(C)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814874	0	39	-1.0	-43.47	315.17	3.30	-40.17
CC(=CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C(C)(C)C	REAL250004814875	0	40	-1.0	-43.90	322.60	3.73	-40.17
CN1C=C(C=CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N)N=N1	REAL250004814876	0	34	-1.0	-51.05	309.68	0.90	-50.15
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004814877	0	35	-1.0	-42.70	291.50	3.38	-39.32
CC(=CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C1=CC=CO1	REAL250004814878	0	35	-1.0	-43.51	308.52	3.16	-40.35
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CCCC2CC21	REAL250004814879	0	38	-1.0	-43.26	308.27	3.94	-39.32
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CC=C(CF)C=C1	REAL250004814880	0	34	-1.0	-46.47	304.62	4.06	-42.41
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CCC1CC1(F)F	REAL250004814881	0	34	-1.0	-42.93	304.17	3.31	-39.62
CC1=C(CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N)OC=C1	REAL250004814882	0	34	-1.0	-44.95	300.33	2.60	-42.35
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CN=C2CCCN12	REAL250004814883	0	35	-1.0	-49.82	304.44	2.63	-47.19
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814884	0	39	-1.0	-41.50	325.97	3.65	-37.85
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C(N)=N1	REAL250004814885	0	34	-1.0	-39.55	298.39	0.27	-39.28
CC(CC1=CC=CO1)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814886	0	37	-1.0	-41.99	319.16	3.31	-38.68
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CCC1(C)C	REAL250004814887	0	37	-1.0	-44.01	302.46	3.05	-40.96
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814888	0	38	-1.0	-46.84	309.47	2.96	-43.88
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=N1	REAL250004814889	0	34	-1.0	-47.56	305.84	0.97	-46.59
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C(C)(F)F)CC1	REAL250004814890	0	34	-1.0	-40.51	301.44	3.00	-37.51
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)COCC(F)F	REAL250004814891	0	31	-1.0	-49.91	286.60	1.36	-48.55
CCCC=CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814892	0	34	-1.0	-43.87	295.17	2.99	-40.88
CC1=CCC(C)(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)CC1	REAL250004814893	0	41	-1.0	-43.02	330.35	4.26	-38.76
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=NC=CC=C1F	REAL250004814894	0	30	-1.0	-52.86	277.05	1.41	-51.45
CC1=COC=C1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814895	0	31	-1.0	-46.54	278.25	1.78	-44.76
COCC(OC)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814896	0	35	-1.0	-43.35	302.47	0.25	-43.10
CC(CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C1=CC=CO1	REAL250004814897	0	37	-1.0	-41.29	317.85	3.27	-38.02
CCCC(OCC)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814898	0	40	-1.0	-44.25	336.30	3.39	-40.86
COC1CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C1	REAL250004814899	0	35	-1.0	-42.70	299.11	1.11	-41.59
CCOC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C1CC1	REAL250004814900	0	38	-1.0	-45.74	323.13	3.59	-42.15
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C=CC1=CC=CS1	REAL250004814901	0	32	-1.0	-44.95	299.21	3.40	-41.55
CC(CF)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814902	0	30	-1.0	-37.60	265.35	1.61	-35.99
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=C1	REAL250004814903	0	35	-1.0	-46.11	310.69	2.46	-43.65
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1=CSC=N1	REAL250004814904	0	30	-1.0	-46.86	282.51	0.99	-45.87
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	REAL250004814905	0	30	-1.0	-42.15	271.45	-2.59	-44.74
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CCCC2(CC2)C1	REAL250004814906	0	41	-1.0	-43.53	332.60	4.68	-38.85
CCCN1N=CC=C1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814907	0	37	-1.0	-42.37	318.86	3.00	-39.37
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814908	0	34	-1.0	-42.96	300.94	3.40	-39.56
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814908	1	35	0.0	-40.09	304.36	3.90	-36.19
CCOC1(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)CCC1	REAL250004814909	0	38	-1.0	-43.22	315.55	2.02	-41.20
COC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C1CCC1	REAL250004814910	0	38	-1.0	-44.34	318.06	3.02	-41.32
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21	REAL250004814911	0	33	-1.0	-43.21	285.07	0.97	-42.24
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL250004814912	0	35	-1.0	-43.17	293.27	3.45	-39.72
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CCC2(CC2)CC1	REAL250004814913	0	41	-1.0	-42.96	332.56	4.67	-38.29
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004814914	0	35	-1.0	-43.57	297.67	3.47	-40.10
CN1C=C(CCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N)N=N1	REAL250004814915	0	36	-1.0	-48.01	317.21	1.10	-46.91
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814916	0	34	-1.0	-46.14	301.00	1.73	-44.41
CCOC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C(C)C	REAL250004814917	0	40	-1.0	-44.65	327.75	3.55	-41.10
CC(C)[C@H](NC=O)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814918	0	37	-1.0	-40.94	307.58	0.09	-40.85
CC1=NOC=C1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814919	0	30	-1.0	-40.91	273.13	1.15	-39.76
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814920	0	33	-1.0	-41.21	294.61	1.88	-39.33
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004814921	0	35	-1.0	-43.50	311.39	3.44	-40.06
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814922	0	37	-1.0	-40.78	311.61	-0.03	-40.81
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1	REAL250004814923	0	31	-1.0	-47.45	277.51	2.08	-45.37
CN1C(=O)OCC1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814924	0	33	-1.0	-42.21	291.17	0.09	-42.12
CC(C)C1=NOC=C1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814925	0	36	-1.0	-41.94	314.49	2.48	-39.46
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C12CC1CCCC2	REAL250004814926	0	38	-1.0	-45.53	308.61	3.94	-41.59
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C(F)F)CCC1	REAL250004814927	0	34	-1.0	-46.96	294.97	3.13	-43.83
CCOC(C)(C)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814928	0	37	-1.0	-46.37	307.32	2.18	-44.19
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC(C2CC2)C1	REAL250004814929	0	38	-1.0	-44.23	317.77	4.26	-39.97
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(F)CCOCC1	REAL250004814930	0	35	-1.0	-41.38	297.25	0.96	-40.42
CC1C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C1C1CC1	REAL250004814931	0	38	-1.0	-43.65	311.51	4.33	-39.32
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CCCC12CC2	REAL250004814932	0	38	-1.0	-44.47	312.65	3.90	-40.57
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C)CC2CCC1C2	REAL250004814933	0	41	-1.0	-45.63	320.01	3.99	-41.64
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814934	0	37	-1.0	-40.20	310.73	2.58	-37.62
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004814935	0	29	-1.0	-47.78	267.52	0.23	-47.55
COC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814936	0	34	-1.0	-55.06	299.99	1.72	-53.34
CC1CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C(C)O1	REAL250004814937	0	38	-1.0	-40.94	311.23	1.57	-39.37
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC2CC1C1CC12	REAL250004814938	0	39	-1.0	-43.02	302.62	3.74	-39.28
CCN1C=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C(C)=N1	REAL250004814939	0	37	-1.0	-46.78	320.70	2.36	-44.42
COCC=CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814940	0	32	-1.0	-45.07	285.94	0.49	-44.58
CC1=CN=C(F)C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=C1	REAL250004814941	0	33	-1.0	-49.18	297.64	2.02	-47.16
CC1=CC(F)=NC=C1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814942	0	33	-1.0	-38.38	294.29	2.01	-36.37
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=COC(C#N)=C1	REAL250004814943	0	29	-1.0	-39.90	280.19	1.67	-38.23
CC1=CON=C1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814944	0	30	-1.0	-48.23	272.37	1.03	-47.20
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814945	0	38	-1.0	-44.43	318.63	4.32	-40.11
CCN1N=CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=C1C	REAL250004814946	0	37	-1.0	-46.17	318.40	2.25	-43.92
CN1N=NC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=N1	REAL250004814947	0	29	-1.0	-46.94	270.32	-1.18	-48.12
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)O1	REAL250004814948	0	34	-1.0	-46.19	307.02	0.69	-45.50
CC1=NC=C(CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N)O1	REAL250004814949	0	33	-1.0	-45.34	296.43	-0.58	-45.92
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=N1	REAL250004814950	0	33	-1.0	-45.71	298.88	2.28	-43.43
CC1=COC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=C1	REAL250004814951	0	31	-1.0	-46.47	280.96	1.83	-44.64
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1CCNC1=O	REAL250004814952	0	35	-1.0	-55.72	298.01	0.32	-55.40
CN1C(=O)NCC1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814953	0	34	-1.0	-44.28	294.95	-1.38	-45.66
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)NC=N1	REAL250004814954	0	31	-1.0	-44.33	275.77	1.15	-43.18
CN1C=NC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=CC1=O	REAL250004814955	0	33	-1.0	-52.73	297.76	1.63	-51.10
CCCC(CC)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814956	0	39	-1.0	-42.26	316.61	3.60	-38.66
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1C2(CC2)C12CC2	REAL250004814957	0	36	-1.0	-45.62	314.46	4.58	-41.04
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CCC=CCC1	REAL250004814958	0	38	-1.0	-42.49	307.20	3.88	-38.61
CCN1C=CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=C1C	REAL250004814959	0	38	-1.0	-51.08	322.62	4.07	-47.01
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C)CC(F)(F)C1	REAL250004814960	0	34	-1.0	-44.30	295.74	2.80	-41.50
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@]1(C)CCC(=O)N1	REAL250004814961	0	35	-1.0	-41.68	300.17	-0.66	-42.34
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C=CC1=CSC=C1	REAL250004814962	0	32	-1.0	-44.97	299.06	3.29	-41.68
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1CC1	REAL250004814963	0	38	-1.0	-42.50	323.52	4.64	-37.86
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814964	0	37	-1.0	-39.57	300.87	3.03	-36.54
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)COC1CC1	REAL250004814965	0	32	-1.0	-45.43	283.96	1.84	-43.59
CC1COC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C1	REAL250004814966	0	35	-1.0	-46.45	295.82	1.92	-44.53
C=C1CCC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)CC1	REAL250004814967	0	38	-1.0	-42.42	313.55	3.82	-38.60
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CCC=CCCC1	REAL250004814968	0	41	-1.0	-42.47	319.61	4.21	-38.26
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CC=NN1C1CC1	REAL250004814969	0	35	-1.0	-43.66	306.96	3.03	-40.63
CC1=CN=C(F)C=C1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814970	0	33	-1.0	-38.95	294.44	2.00	-36.95
CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C1CCCO1	REAL250004814971	0	38	-1.0	-43.43	307.36	2.54	-40.89
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C2CC2)CCC1	REAL250004814972	0	38	-1.0	-43.85	309.21	4.06	-39.79
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C2CC2)CC1	REAL250004814973	0	35	-1.0	-43.28	293.70	3.77	-39.51
COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814974	0	34	-1.0	-49.18	304.74	2.28	-46.90
C[C@@H]1CC=CC[C@H]1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814975	0	38	-1.0	-43.50	311.31	3.70	-39.80
C#CCSCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814976	0	30	-1.0	-44.43	289.33	2.68	-41.75
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004814977	0	29	-1.0	-52.80	268.12	0.53	-52.27
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1C2CCC(=O)C21	REAL250004814978	0	34	-1.0	-41.57	287.44	2.38	-39.19
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814979	0	38	-1.0	-41.07	321.03	2.17	-38.90
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004814980	0	30	-1.0	-41.62	274.01	1.22	-40.40
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CCN1C=NN=N1	REAL250004814981	0	32	-1.0	-40.52	289.95	0.98	-39.54
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004814982	0	35	-1.0	-45.55	294.99	3.41	-42.14
CN1C=NC(C=CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=C1	REAL250004814983	0	35	-1.0	-53.24	313.50	3.77	-49.47
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1CC=CCC1	REAL250004814984	0	38	-1.0	-42.47	311.01	3.96	-38.51
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC[C@@H]2C[C@@H]2CC1	REAL250004814985	0	41	-1.0	-42.79	324.35	4.63	-38.16
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C)C=CCC1	REAL250004814986	0	35	-1.0	-43.63	294.41	3.15	-40.48
CCCCC1(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)CC1	REAL250004814987	0	40	-1.0	-45.12	334.90	4.35	-40.77
CC1=CC(CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=NO1	REAL250004814988	0	33	-1.0	-49.65	295.18	2.01	-47.64
CC1=NOC(CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=C1	REAL250004814989	0	33	-1.0	-43.72	295.95	2.01	-41.71
C=CC(CC)CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814990	0	37	-1.0	-40.57	310.55	3.40	-37.17
CC1=CC(CCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=NO1	REAL250004814991	0	36	-1.0	-44.57	317.33	2.73	-41.84
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814992	0	38	-1.0	-42.02	315.29	1.74	-40.28
COC1=CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=NC=N1	REAL250004814993	0	33	-1.0	-43.64	299.81	-0.40	-44.04
COC1=NC=CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=N1	REAL250004814994	0	33	-1.0	-46.06	299.65	-2.19	-48.25
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC(C)(C)C(F)F	REAL250004814995	0	36	-1.0	-38.60	302.18	2.80	-35.80
CN1C(=O)CC[C@@H]1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814996	0	35	-1.0	-43.19	298.57	0.81	-42.38
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CC=C(F)O1	REAL250004814997	0	28	-1.0	-40.72	265.50	1.24	-39.48
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CCCCC1F	REAL250004814998	0	37	-1.0	-45.42	306.40	3.45	-41.97
CC1=CN=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C(C)=C1	REAL250004814999	0	36	-1.0	-48.50	309.98	2.59	-45.91
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C)CC=CC1	REAL250004815000	0	35	-1.0	-42.83	294.16	3.13	-39.70
CC(C)C1(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)COC1	REAL250004815001	0	38	-1.0	-44.03	306.65	1.10	-42.93
CC1=CN=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C=C1C	REAL250004815002	0	36	-1.0	-50.25	311.22	2.53	-47.72
C=CCN1C=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C=N1	REAL250004815003	0	35	-1.0	-45.39	315.38	2.35	-43.04
CN1C=C(CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N)N=N1	REAL250004815004	0	33	-1.0	-54.57	295.06	0.37	-54.20
CC1=NOC(CCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=C1	REAL250004815005	0	36	-1.0	-40.92	317.35	2.78	-38.14
C[C@@H](C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)N1C=NN=N1	REAL250004815006	0	32	-1.0	-35.46	285.30	0.44	-35.02
CNC(=O)CCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004815007	0	34	-1.0	-43.48	298.63	-0.85	-44.33
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)N=C1F	REAL250004815008	0	33	-1.0	-47.37	299.26	1.92	-45.45
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004815009	0	36	-1.0	-43.69	301.02	1.66	-42.03
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CCC1CC1(C)C	REAL250004815010	0	40	-1.0	-42.12	332.15	4.31	-37.81
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C1CC1	REAL250004815011	0	41	-1.0	-44.52	330.35	4.68	-39.84
COC1CCCC1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004815012	0	38	-1.0	-47.82	314.28	2.00	-45.82
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC2CCCC21	REAL250004815013	0	38	-1.0	-43.11	303.57	3.81	-39.30
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CCC2CC2CC1	REAL250004815014	0	41	-1.0	-42.78	324.59	4.62	-38.16
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1CCC=CCC1	REAL250004815015	0	41	-1.0	-41.55	324.97	4.48	-37.07
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CCCOCC1	REAL250004815016	0	36	-1.0	-44.53	299.53	1.76	-42.77
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CCCC(C)(C)C1	REAL250004815017	0	41	-1.0	-45.78	328.29	4.39	-41.39
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1	REAL250004815018	0	34	-1.0	-44.93	303.83	2.56	-42.37
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)O1	REAL250004815019	0	35	-1.0	-47.10	312.47	3.55	-43.55
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CCC1(C)CC1	REAL250004815020	0	37	-1.0	-42.01	308.47	3.53	-38.48
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004815021	0	31	-1.0	-46.57	270.19	2.20	-44.37
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004815022	0	39	-1.0	-46.00	314.41	4.45	-41.55
CC1CC2CC2CC1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004815023	0	41	-1.0	-43.69	326.66	4.44	-39.25
CN1C=CC(=O)C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=C1	REAL250004815024	0	34	-1.0	-62.98	301.51	2.74	-60.24
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004815025	0	35	-1.0	-45.35	308.96	4.33	-41.02
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004815026	0	41	-1.0	-43.14	319.56	4.37	-38.77
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004815027	0	33	-1.0	-42.44	295.19	1.77	-40.67
COC1(CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N)CC1	REAL250004815028	0	35	-1.0	-45.82	299.67	2.33	-43.49
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1CCC2CC2C1	REAL250004815029	0	41	-1.0	-42.53	326.60	4.67	-37.86
CC1=NSC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=C1	REAL250004815030	0	30	-1.0	-41.25	284.39	1.37	-39.88
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004815031	0	31	-1.0	-44.08	277.50	2.42	-41.66
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004815032	0	33	-1.0	-37.97	284.44	2.13	-35.84
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC=CCO1	REAL250004815033	0	33	-1.0	-45.79	285.08	1.98	-43.81
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004815034	0	34	-1.0	-44.50	293.45	2.99	-41.51
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C=CC1=NC=CS1	REAL250004815035	0	31	-1.0	-44.11	296.59	1.69	-42.42
C=C(C)CCCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004815036	0	37	-1.0	-41.94	316.17	3.60	-38.34
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004815037	0	29	-1.0	-38.74	270.53	2.04	-36.70
CN(C)C(=O)CCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004815038	0	37	-1.0	-43.73	316.81	1.09	-42.64
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-]	REAL250004815039	0	32	-1.0	-43.89	289.61	2.01	-41.88
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004815040	0	29	-1.0	-50.15	266.50	1.87	-48.28
C=C(C)CCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004815041	0	34	-1.0	-41.58	294.94	2.83	-38.75
CCC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C(C)C	REAL250004815042	0	39	-1.0	-40.68	309.42	3.96	-36.72
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=COC2=C1COC2	REAL250004815043	0	33	-1.0	-46.29	295.47	0.58	-45.71
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CN1C=C(C#N)C=N1	REAL250004815044	0	32	-1.0	-44.92	300.50	1.70	-43.22
CC(=CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C(C)C	REAL250004815045	0	37	-1.0	-43.42	307.00	3.34	-40.08
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CCC1=CON=C1	REAL250004815046	0	33	-1.0	-41.03	295.41	2.01	-39.02
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1C2CCOCC21	REAL250004815047	0	36	-1.0	-44.71	302.84	1.75	-42.96
CCC1=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C=C(C)O1	REAL250004815048	0	37	-1.0	-46.18	320.78	3.50	-42.68
CCC1=CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=C(C)O1	REAL250004815049	0	37	-1.0	-45.46	320.78	3.51	-41.95
CC1OCCC1(F)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004815050	0	35	-1.0	-39.64	299.91	0.90	-38.74
CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=C1CC1	REAL250004815051	0	32	-1.0	-45.50	283.91	3.18	-42.32
CCC1=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)OC=N1	REAL250004815052	0	33	-1.0	-44.03	293.24	-0.86	-44.89
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)N=CS1	REAL250004815053	0	30	-1.0	-47.95	279.40	0.81	-47.14
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C)CC(C)(C)C1	REAL250004815054	0	40	-1.0	-43.86	321.41	3.55	-40.31
CSC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C(C)C	REAL250004815055	0	37	-1.0	-42.99	312.74	2.96	-40.03
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004815056	0	31	-1.0	-39.54	271.82	2.20	-37.34
CC1=CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=CC(C)=N1	REAL250004815057	0	36	-1.0	-43.91	315.03	2.68	-41.23
CCC(F)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004815058	0	30	-1.0	-41.09	266.98	1.65	-39.44
CC1CC(C)(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C1	REAL250004815059	0	37	-1.0	-43.37	300.95	2.99	-40.38
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004815060	0	35	-1.0	-51.31	303.76	2.45	-48.86
C#CC1(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)CCCC1	REAL250004815061	0	36	-1.0	-44.57	307.19	3.64	-40.93
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C)CC(C#N)C1	REAL250004815062	0	35	-1.0	-54.04	300.87	2.78	-51.26
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(N2C=CN=N2)CC1	REAL250004815063	0	34	-1.0	-38.40	299.34	1.62	-36.78
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C12CCC(CC1)CC2	REAL250004815064	0	41	-1.0	-45.11	321.62	4.17	-40.94
CCC(CCOC)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004815065	0	40	-1.0	-43.24	327.21	2.47	-40.77
CN1N=CC=C1CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004815066	0	34	-1.0	-43.62	299.30	1.33	-42.29
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)CCO1	REAL250004815067	0	33	-1.0	-43.56	283.67	1.46	-42.10
CCCN1C=CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=N1	REAL250004815068	0	37	-1.0	-52.69	323.33	2.51	-50.18
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004815069	0	35	-1.0	-47.39	301.68	4.04	-43.35
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004815070	0	31	-1.0	-43.02	276.69	-2.33	-45.35
CC1CC(=O)NC1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004815071	0	35	-1.0	-43.25	301.82	-0.66	-43.91
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C#N)CC12CCC2	REAL250004815072	0	36	-1.0	-40.97	316.63	3.78	-37.19
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CN1N=CN=N1	REAL250004815073	0	29	-1.0	-43.90	269.34	0.00	-43.90
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(C)C	REAL250004815074	0	41	-1.0	-44.11	327.23	4.41	-39.70
CC(C)=CCCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004815075	0	37	-1.0	-41.94	311.49	3.55	-38.39
COC1=CC=NC=C1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004815076	0	34	-1.0	-49.20	299.28	1.84	-47.36
CC(=O)OCCCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004815077	0	36	-1.0	-44.04	317.52	2.57	-41.47
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C)CCC(=O)C1	REAL250004815078	0	36	-1.0	-39.30	304.12	2.31	-36.99
CCCC(CC)CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004815079	0	42	-1.0	-42.21	335.01	4.20	-38.01
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1C(F)(F)C12CC2	REAL250004815080	0	32	-1.0	-42.86	295.00	3.24	-39.62
COC1=CN=CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=C1	REAL250004815081	0	34	-1.0	-44.41	301.18	0.71	-43.70
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004815082	0	32	-1.0	-44.26	284.58	3.03	-41.23
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C[C@H]1COC(=O)N1	REAL250004815083	0	33	-1.0	-43.02	290.71	-1.83	-44.85
CC1=CNC(CCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=N1	REAL250004815084	0	37	-1.0	-44.90	321.74	1.89	-43.01
CN1N=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C=C1F	REAL250004815085	0	31	-1.0	-45.30	286.97	0.83	-44.47
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1C(C)(C)C1(F)F	REAL250004815086	0	34	-1.0	-41.24	296.07	2.86	-38.38
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004815087	0	34	-1.0	-41.34	298.89	3.21	-38.13
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004815088	0	30	-1.0	-42.11	271.40	-2.55	-44.66
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004815089	0	30	-1.0	-42.13	271.44	-2.57	-44.70
CCC(CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C1CC1	REAL250004815090	0	40	-1.0	-41.38	324.71	4.20	-37.18
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004815091	0	35	-1.0	-45.30	300.37	3.74	-41.56
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC2(CC(=O)N2)C1	REAL250004815092	0	36	-1.0	-44.15	311.77	-0.83	-44.98
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CCOC1CC1	REAL250004815093	0	35	-1.0	-40.43	304.91	1.64	-38.79
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=N1	REAL250004815094	0	33	-1.0	-44.54	301.32	2.63	-41.91
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@](O)(C#N)C1	REAL250004815095	0	33	-1.0	-40.84	297.07	-1.00	-41.84
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C)CC(F)C1	REAL250004815096	0	34	-1.0	-48.80	289.21	2.71	-46.09
CC1CCC(C)(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C1	REAL250004815097	0	40	-1.0	-44.23	321.98	3.85	-40.38
CCC1=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C(C)=CO1	REAL250004815098	0	37	-1.0	-48.26	324.40	3.34	-44.92
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C12CCCC1CCC2	REAL250004815099	0	41	-1.0	-45.88	322.57	4.30	-41.58
CCSC(C)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004815100	0	34	-1.0	-44.21	301.98	2.73	-41.48
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1COCCO1	REAL250004815101	0	36	-1.0	-45.84	304.02	0.73	-45.11
CCC1(C)CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C1	REAL250004815102	0	40	-1.0	-43.57	323.24	3.85	-39.72
CC(CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C(F)F	REAL250004815103	0	33	-1.0	-39.84	288.19	2.39	-37.45
CC1=CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=C(C)C=N1	REAL250004815104	0	36	-1.0	-42.37	309.62	2.68	-39.69
CC1=CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=NC(C)=N1	REAL250004815105	0	35	-1.0	-45.20	311.01	1.69	-43.51
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C=NS1	REAL250004815106	0	30	-1.0	-39.62	279.79	1.60	-38.02
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C=CC1=CN=CC=N1	REAL250004815107	0	33	-1.0	-45.67	301.18	0.97	-44.70
COC(=O)C(OC)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004815108	0	34	-1.0	-44.79	306.45	1.38	-43.41
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=NN(CC#N)C=C1	REAL250004815109	0	32	-1.0	-59.87	301.27	1.48	-58.39
CCN1C=NC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=N1	REAL250004815110	0	33	-1.0	-55.95	296.81	2.38	-53.57
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CC=NN1CC#N	REAL250004815111	0	32	-1.0	-42.97	296.75	1.98	-40.99
CC(C)CC(F)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004815112	0	36	-1.0	-41.08	303.93	2.90	-38.18
C=C(Cl)CCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004815113	0	31	-1.0	-40.12	290.35	2.69	-37.43
CC(CC1CCC1)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004815114	0	40	-1.0	-42.84	323.16	4.10	-38.74
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CCCC1CCC1	REAL250004815115	0	40	-1.0	-42.03	330.24	4.45	-37.58
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C1	REAL250004815116	0	40	0.0	-48.23	320.14	3.16	-45.07
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C1	REAL250004815116	1	40	0.0	-48.19	320.13	3.17	-45.02
CC(CN1C=CN=C1)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004815117	0	37	-1.0	-39.01	317.73	3.89	-35.12
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004815118	0	40	-1.0	-39.88	321.36	3.73	-36.15
CCC(CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N)OC	REAL250004815119	0	37	-1.0	-42.97	308.25	1.88	-41.09
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC2CCC(C2)C1	REAL250004815120	0	41	-1.0	-43.92	318.71	4.16	-39.76
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC(=O)C1(C)C	REAL250004815121	0	36	-1.0	-37.46	304.57	2.25	-35.21
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004815122	0	37	-1.0	-44.03	311.38	3.61	-40.42
CCCC1=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)OC=N1	REAL250004815123	0	36	-1.0	-44.41	314.71	-0.08	-44.49
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=N1	REAL250004815124	0	36	-1.0	-49.23	310.14	2.55	-46.68
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2	REAL250004815125	0	36	-1.0	-42.07	304.96	1.27	-40.80
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C12CC(C1)CO2	REAL250004815126	0	33	-1.0	-45.73	283.15	0.78	-44.95
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004815127	0	35	-1.0	-42.63	293.02	3.27	-39.36
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1CC(=O)C1	REAL250004815128	0	33	-1.0	-42.53	289.66	1.98	-40.55
C#CCC1(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)CCCC1	REAL250004815129	0	39	-1.0	-44.94	324.44	4.85	-40.09
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(N2C=NC=N2)CC1	REAL250004815130	0	34	-1.0	-40.15	302.71	3.90	-36.25
CC(C)C1CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C1	REAL250004815131	0	40	-1.0	-43.42	327.53	4.07	-39.35
CC1=CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=NNC1=O	REAL250004815132	0	33	-1.0	-39.34	297.15	-0.73	-40.07
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1=CN=CN=C1	REAL250004815133	0	32	-1.0	-41.36	288.66	1.83	-39.53
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C(C)(C)CC#N	REAL250004815134	0	34	-1.0	-36.20	296.48	2.24	-33.96
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004815135	0	35	-1.0	-45.35	308.96	4.33	-41.02
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C12CC(C)(C1)CO2	REAL250004815136	0	36	-1.0	-45.74	305.10	1.30	-44.44
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC(C)(F)C1	REAL250004815137	0	34	-1.0	-43.26	292.01	2.76	-40.50
CCSCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004815138	0	31	-1.0	-43.28	283.54	2.16	-41.12
CN1C=NC=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C1=O	REAL250004815139	0	33	-1.0	-57.97	294.80	2.07	-55.90
CC1CCC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)O1	REAL250004815140	0	35	-1.0	-46.79	296.40	2.08	-44.71
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C12COC(C=CC1)C2	REAL250004815141	0	37	-1.0	-42.20	306.07	1.69	-40.51
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=C1	REAL250004815142	0	33	-1.0	-48.12	303.90	4.43	-43.69
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C12CCC(CO1)C2	REAL250004815143	0	36	-1.0	-46.46	299.37	1.36	-45.10
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC2(CC2F)C1	REAL250004815144	0	35	-1.0	-43.01	304.47	3.57	-39.44
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C#N)CC1(C)C	REAL250004815145	0	35	-1.0	-40.01	304.91	2.97	-37.04
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C[C@@H]1CC=CCC1	REAL250004815146	0	38	-1.0	-42.37	310.86	3.98	-38.39
CC1=CCC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)CC1	REAL250004815147	0	38	-1.0	-42.74	313.87	3.90	-38.84
CC[C@H](CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C(C)C	REAL250004815148	0	42	-1.0	-41.53	322.30	3.69	-37.84
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004815149	0	35	-1.0	-43.17	292.61	3.52	-39.65
CCC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)N1C=NC=N1	REAL250004815150	0	36	-1.0	-38.31	310.93	3.62	-34.69
C#CCC1(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)CCOC1	REAL250004815151	0	37	-1.0	-41.67	314.01	2.22	-39.45
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C=CC1CCCO1	REAL250004815152	0	36	-1.0	-45.99	309.18	1.71	-44.28
CCC=CC=CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004815153	0	35	-1.0	-44.31	308.86	3.65	-40.66
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004815154	0	35	-1.0	-42.49	295.05	3.35	-39.14
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CCCCCF	REAL250004815155	0	36	-1.0	-42.84	310.10	3.30	-39.54
CCN1N=NC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=C1C	REAL250004815156	0	36	-1.0	-48.23	314.41	0.78	-47.45
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC(=O)CO1	REAL250004815157	0	31	-1.0	-43.78	277.89	0.37	-43.41
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004815158	0	32	-1.0	-44.71	289.94	0.24	-44.47
CN1N=NC=C1CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004815159	0	33	-1.0	-43.84	293.40	0.14	-43.70
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004815160	0	32	-1.0	-46.52	284.59	2.93	-43.59
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=NC=C(F)C=N1	REAL250004815161	0	29	-1.0	-45.97	274.55	0.59	-45.38
CC1=NN(CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N)N=N1	REAL250004815162	0	32	-1.0	-45.01	291.33	-0.13	-45.14
CCN1N=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C=C1C	REAL250004815163	0	37	-1.0	-53.62	321.64	2.25	-51.37
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1CC2CC2C1	REAL250004815164	0	38	-1.0	-42.80	310.91	4.12	-38.68
CCCN1C=CC=C1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004815165	0	38	-1.0	-47.35	323.14	4.82	-42.53
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CCCOC1	REAL250004815166	0	33	-1.0	-44.22	283.71	1.03	-43.19
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C1	REAL250004815167	0	41	-1.0	-42.92	335.70	4.74	-38.18
C=CC1(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)CCC1	REAL250004815168	0	35	-1.0	-44.26	294.05	3.43	-40.83
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C12CCC(C1)OC2	REAL250004815169	0	36	-1.0	-42.52	299.06	1.25	-41.27
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C[C@H]12	REAL250004815170	0	35	-1.0	-45.10	297.64	3.44	-41.66
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1	REAL250004815171	0	34	-1.0	-43.41	303.99	2.59	-40.82
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1COC(=O)O1	REAL250004815172	0	29	-1.0	-43.78	267.62	1.16	-42.62
CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C1CCOC1	REAL250004815173	0	38	-1.0	-40.36	311.60	1.44	-38.92
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004815174	0	35	-1.0	-43.90	288.30	3.23	-40.67
CC1=CC=NC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=C1	REAL250004815175	0	33	-1.0	-49.61	293.98	2.01	-47.60
CC1CCOC1CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004815176	0	38	-1.0	-46.73	315.65	2.38	-44.35
CC1=CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=NN1C	REAL250004815177	0	34	-1.0	-53.47	299.83	1.38	-52.09
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C2	REAL250004815178	0	39	-1.0	-42.78	328.16	4.51	-38.27
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC12CCC(CC1)C2	REAL250004815179	0	41	-1.0	-43.14	322.57	4.34	-38.80
CCCOCCCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004815180	0	40	-1.0	-43.14	337.54	2.44	-40.70
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C[C@@H]12	REAL250004815181	0	36	-1.0	-48.78	311.37	1.81	-46.97
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CO1	REAL250004815182	0	35	-1.0	-48.66	306.75	3.24	-45.42
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1(C)CCCO1	REAL250004815183	0	38	-1.0	-42.74	306.25	2.40	-40.34
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1C2C3CC1C(=O)C32	REAL250004815184	0	35	-1.0	-51.83	300.57	2.91	-48.92
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1CC2(CC2)C1	REAL250004815185	0	38	-1.0	-42.65	319.29	4.28	-38.37
CC1=NN(C)C(CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=C1	REAL250004815186	0	37	-1.0	-44.44	321.99	1.92	-42.52
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004815187	0	42	-1.0	-42.68	334.57	4.05	-38.63
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC12CC(C)(C)C2	REAL250004815188	0	41	-1.0	-44.48	337.43	4.65	-39.83
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CCCC12CCC2	REAL250004815189	0	41	-1.0	-44.82	326.64	4.34	-40.48
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004815190	0	28	-1.0	-41.63	262.53	1.77	-39.86
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004815191	0	28	-1.0	-42.33	261.03	1.81	-40.52
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C[C@@H]12	REAL250004815192	0	35	-1.0	-45.60	298.96	3.48	-42.12
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1	REAL250004815193	0	31	-1.0	-49.09	277.35	1.98	-47.11
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004815194	0	34	-1.0	-41.65	291.45	2.89	-38.76
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C(F)C1CCOC1	REAL250004815195	0	35	-1.0	-39.44	295.96	0.88	-38.56
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C12CC(C1)OC2	REAL250004815196	0	33	-1.0	-41.73	283.29	0.63	-41.10
COC1=CN=NC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=C1	REAL250004815197	0	33	-1.0	-46.71	297.30	-0.48	-47.19
C[C@H]1C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)[C@H]1C	REAL250004815198	0	34	-1.0	-42.46	281.69	2.97	-39.49
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)(F)F	REAL250004815199	0	34	-1.0	-42.35	303.01	3.17	-39.18
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004815200	0	35	-1.0	-44.63	291.53	0.76	-43.87
COC1(C#N)CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C1	REAL250004815201	0	36	-1.0	-39.50	316.86	1.15	-38.35
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CC=C2CCC2=C1	REAL250004815202	0	35	-1.0	-48.76	304.18	4.58	-44.18
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004815203	0	31	-1.0	-41.47	276.53	2.53	-38.94
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C#N)CC(=O)C1	REAL250004815204	0	31	-1.0	-36.31	287.86	1.37	-34.94
CC(C)(C#N)CCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004815205	0	37	-1.0	-43.52	315.03	2.90	-40.62
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1CCC(=O)C1	REAL250004815206	0	36	-1.0	-45.13	305.59	2.54	-42.59
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC(C2CCC2)C1	REAL250004815207	0	41	-1.0	-44.35	334.03	4.78	-39.57
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C)C=CCCC1	REAL250004815208	0	38	-1.0	-43.98	309.25	3.68	-40.30
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1	REAL250004815209	0	38	-1.0	-44.17	309.77	4.13	-40.04
CC(C)(F)CCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004815210	0	36	-1.0	-41.78	304.52	2.93	-38.85
CCC1=C(C)C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=NO1	REAL250004815211	0	36	-1.0	-47.68	314.14	2.60	-45.08
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CN1C=NC=N1	REAL250004815212	0	30	-1.0	-47.31	273.99	2.70	-44.61
COCC(C)(O)CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004815213	0	38	-1.0	-45.26	318.30	-0.82	-46.08
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C1	REAL250004815214	0	40	0.0	-50.65	324.16	3.29	-47.36
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C(C)(F)C(C)(C)F	REAL250004815215	0	36	-1.0	-44.35	300.36	2.55	-41.80
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C#N)CC2CC2C1	REAL250004815216	0	36	-1.0	-39.51	312.13	3.52	-35.99
C#CCOCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004815217	0	30	-1.0	-46.58	279.38	1.59	-44.99
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004815219	0	29	-1.0	-41.79	263.97	-2.45	-44.24
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004815220	0	36	-1.0	-43.72	306.46	-0.24	-43.96
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=COC(Cl)=C1	REAL250004815221	0	28	-1.0	-41.88	276.45	1.75	-40.13
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1C2C3CC1CC32	REAL250004815222	0	36	-1.0	-44.99	296.58	3.77	-41.22
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C=CC1CCC1	REAL250004815223	0	35	-1.0	-44.30	301.02	3.55	-40.75
CC1=CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=CN1C	REAL250004815224	0	35	-1.0	-53.37	305.00	3.23	-50.14
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)O1	REAL250004815225	0	30	-1.0	-44.14	275.77	-1.41	-45.55
O=C([N-]S(=O)(=O)C1=CC=C2OCCCC2=C1)C1CC1	REAL250004815226	0	33	-1.0	-51.35	289.12	2.26	-49.09
CC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL250004815227	0	38	-1.0	-49.54	316.82	2.85	-46.69
O=C([N-]S(=O)(=O)C1=CC=C2OCCCC2=C1)C1CCC1	REAL250004815228	0	36	-1.0	-51.37	305.34	2.77	-48.60
CCOCC(=O)[N-]S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL250004815229	0	36	-1.0	-52.11	313.17	1.82	-50.29
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL250004815230	0	36	-1.0	-52.09	307.75	2.77	-49.32
CC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL250004815231	0	36	-1.0	-51.94	310.49	2.93	-49.01
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL250004815232	0	38	-1.0	-50.47	317.28	2.78	-47.69
CC(=O)[N-]S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL250004815233	0	29	-1.0	-49.07	258.30	0.66	-48.41
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL250004815234	0	38	-1.0	-50.81	319.03	2.67	-48.14
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL250004815235	0	35	-1.0	-49.93	299.13	2.14	-47.79
CCCCC(=O)[N-]S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL250004815236	0	38	-1.0	-49.77	321.59	3.02	-46.75
CCCC(=O)[N-]S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL250004815237	0	35	-1.0	-49.62	300.09	2.24	-47.38
O=C(CC1CC1)[N-]S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL250004815238	0	36	-1.0	-50.20	309.53	3.02	-47.18
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL250004815239	0	36	-1.0	-52.37	311.55	1.56	-50.81
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL250004815240	0	36	-1.0	-52.37	311.55	1.56	-50.81
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL250004815241	0	36	-1.0	-49.39	312.91	2.80	-46.59
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL250004815242	0	36	-1.0	-52.13	313.27	2.85	-49.28
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL250004815243	0	36	-1.0	-53.17	309.03	2.85	-50.32
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C3OCCCC3=C2)CC1	REAL250004815244	0	36	-1.0	-52.03	308.82	2.93	-49.10
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL250004815245	0	36	-1.0	-51.94	310.50	2.93	-49.01
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL250004815246	0	36	-1.0	-51.91	310.50	2.93	-48.98
CCC(=O)[N-]S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL250004815247	0	32	-1.0	-49.31	278.60	1.48	-47.83
O=C([N-]S(=O)(=O)C1=CC=C2OCCCC2=C1)C1(F)CC1	REAL250004815248	0	33	-1.0	-49.73	295.79	2.31	-47.42
O=C([N-]S(=O)(=O)C1=CC=C2OCCCC2=C1)C1CC1F	REAL250004815249	0	33	-1.0	-46.91	295.90	2.36	-44.55
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL250004815250	0	36	-1.0	-51.94	310.50	2.93	-49.01
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL250004815251	0	36	-1.0	-52.33	311.54	1.56	-50.77
CC(C)OC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2)C=C1	REAL250004815252	0	35	-1.0	-49.80	304.69	2.48	-47.32
CC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(OC(C)C)C=C1	REAL250004815253	0	40	-1.0	-47.94	332.39	3.07	-44.87
CC(C)OC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC2)C=C1	REAL250004815254	0	38	-1.0	-49.72	320.90	2.98	-46.74
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(OC(C)C)C=C1	REAL250004815255	0	38	-1.0	-50.61	323.70	3.01	-47.60
CC(C)OC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2C)C=C1	REAL250004815256	0	38	-1.0	-50.35	326.06	3.15	-47.20
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC(C)C)C=C1	REAL250004815257	0	40	-1.0	-48.94	332.83	3.00	-45.94
CC(=O)[N-]S(=O)(=O)C1=CC=C(OC(C)C)C=C1	REAL250004815258	0	31	-1.0	-47.60	273.85	0.88	-46.72
CC(C)OC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C)C=C1	REAL250004815259	0	40	-1.0	-49.18	334.60	2.89	-46.29
CC(C)OC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C)C=C1	REAL250004815260	0	37	-1.0	-48.42	314.71	2.36	-46.06
CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(OC(C)C)C=C1	REAL250004815261	0	40	-1.0	-48.22	337.16	3.24	-44.98
CCCC(=O)[N-]S(=O)(=O)C1=CC=C(OC(C)C)C=C1	REAL250004815262	0	37	-1.0	-48.07	315.67	2.46	-45.61
CC(C)OC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC2)C=C1	REAL250004815263	0	38	-1.0	-48.70	325.13	3.24	-45.46
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=C(OC(C)C)C=C1	REAL250004815264	0	38	-1.0	-47.75	328.48	3.02	-44.73
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(OC(C)C)C=C1	REAL250004815265	0	38	-1.0	-50.45	328.84	3.06	-47.39
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC(C)C)C=C1	REAL250004815266	0	38	-1.0	-51.58	324.60	3.06	-48.52
CC(C)OC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC2)C=C1	REAL250004815267	0	38	-1.0	-50.39	324.39	3.15	-47.24
CC(C)OC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004815268	0	38	-1.0	-50.38	326.08	3.15	-47.23
CC(C)OC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)C=C1	REAL250004815269	0	38	-1.0	-50.38	326.06	3.15	-47.23
CCC(=O)[N-]S(=O)(=O)C1=CC=C(OC(C)C)C=C1	REAL250004815270	0	34	-1.0	-47.83	294.16	1.70	-46.13
CC(C)OC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004815271	0	38	-1.0	-50.38	326.08	3.15	-47.23
O=C([N-]S(=O)(=O)C1=CC=NC(Cl)=C1)C1=CC=CN=C1	REAL250004815272	0	26	-1.0	-44.36	269.56	0.13	-44.23
O=C([N-]S(=O)(=O)C1=CC=NC(Cl)=C1)C1=CC=CO1	REAL250004815273	0	24	-1.0	-46.56	257.00	-0.21	-46.77
O=C([N-]S(=O)(=O)C1=CC=NC(Cl)=C1)C1CC1	REAL250004815274	0	24	-1.0	-43.78	247.46	0.29	-43.49
O=C([N-]S(=O)(=O)C1=CC=NC(Cl)=C1)C1=CC=CC=C1	REAL250004815275	0	27	-1.0	-47.09	274.60	1.90	-45.19
CC(C)CC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815276	0	29	-1.0	-42.18	275.18	0.88	-41.30
CCCCCC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815277	0	32	-1.0	-42.28	301.45	1.83	-40.45
O=C([N-]S(=O)(=O)C1=CC=NC(Cl)=C1)C1=COC=C1	REAL250004815278	0	24	-1.0	-46.72	257.33	-0.21	-46.93
O=C([N-]S(=O)(=O)C1=CC=NC(Cl)=C1)C1CCC1	REAL250004815279	0	27	-1.0	-43.78	263.69	0.79	-42.99
O=C([N-]S(=O)(=O)C1=CC=NC(Cl)=C1)C1CCCC1	REAL250004815280	0	30	-1.0	-43.49	281.31	1.39	-42.10
CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815281	0	32	-1.0	-40.94	290.15	1.39	-39.55
CCOCC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815282	0	27	-1.0	-44.81	271.53	-0.15	-44.96
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815283	0	27	-1.0	-44.49	266.65	0.81	-43.68
CC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815284	0	32	-1.0	-42.43	297.52	1.57	-40.86
CN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815285	0	28	-1.0	-47.30	278.65	1.74	-45.56
CSC(C)C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815286	0	27	-1.0	-44.64	278.57	0.52	-44.12
COCCCC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815287	0	30	-1.0	-43.98	292.13	-0.66	-44.64
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815288	0	30	-1.0	-45.45	291.75	0.55	-44.90
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815289	0	28	-1.0	-51.51	279.93	0.36	-51.15
CC1CC1C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815290	0	27	-1.0	-44.44	268.85	0.96	-43.48
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815291	0	32	-1.0	-42.36	291.76	2.04	-40.32
CSCC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815292	0	24	-1.0	-43.27	260.02	-0.06	-43.33
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815293	0	29	-1.0	-43.11	275.63	0.81	-42.30
CSCCC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815294	0	27	-1.0	-40.35	281.69	0.74	-39.61
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815295	0	29	-1.0	-43.26	277.39	0.70	-42.56
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815296	0	26	-1.0	-42.55	257.50	0.17	-42.38
CCCCC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815297	0	29	-1.0	-42.32	279.95	1.05	-41.27
CCCC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815298	0	26	-1.0	-42.33	258.45	0.27	-42.06
O=C(CC1CC1)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815299	0	27	-1.0	-42.89	267.88	1.05	-41.84
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815300	0	27	-1.0	-45.15	269.90	-0.41	-45.56
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815301	0	27	-1.0	-45.15	269.90	-0.41	-45.56
CC(C)OCC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815302	0	30	-1.0	-45.08	291.80	0.59	-44.49
CCCOCC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815303	0	30	-1.0	-44.71	293.03	0.65	-44.06
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815304	0	30	-1.0	-45.18	286.56	0.27	-44.91
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815305	0	32	-1.0	-43.94	291.61	1.19	-42.75
COC(C)CC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815306	0	30	-1.0	-44.36	289.77	0.13	-44.23
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815307	0	30	-1.0	-45.29	287.97	1.70	-43.59
O=C([N-]S(=O)(=O)C1=CC=NC(Cl)=C1)C1=COC=N1	REAL250004815308	0	23	-1.0	-47.80	251.84	-3.69	-51.49
COCC(C)C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815309	0	30	-1.0	-40.81	290.34	-0.73	-41.54
C=CCOCC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815310	0	28	-1.0	-44.87	284.43	0.43	-44.44
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815311	0	27	-1.0	-41.93	271.27	0.83	-41.10
O=C(CCC1CC1)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815312	0	30	-1.0	-42.36	290.08	1.84	-40.52
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815313	0	32	-1.0	-42.36	291.53	1.36	-41.00
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815314	0	30	-1.0	-46.23	283.40	0.03	-46.20
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815315	0	32	-1.0	-43.14	297.12	1.56	-41.58
O=C([N-]S(=O)(=O)C1=CC=NC(Cl)=C1)C1CC=CC1	REAL250004815316	0	28	-1.0	-42.97	272.44	1.30	-41.67
O=C(CC1CCC1)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815317	0	30	-1.0	-43.06	284.86	1.57	-41.49
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815318	0	27	-1.0	-44.39	271.63	0.88	-43.51
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=NC(Cl)=C2)CC1	REAL250004815319	0	30	-1.0	-45.25	290.00	1.48	-43.77
O=C([N-]S(=O)(=O)C1=CC=NC(Cl)=C1)C1=COCC1	REAL250004815320	0	26	-1.0	-44.90	264.71	-0.62	-45.52
CC(C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1)C1CC1	REAL250004815321	0	30	-1.0	-43.43	286.81	1.61	-41.82
CCOCCC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815322	0	30	-1.0	-40.73	292.48	-0.46	-41.19
CC1(C(=O)[N-]S(=O)(=O)C2=CC=NC(Cl)=C2)CCC1	REAL250004815323	0	30	-1.0	-44.56	282.33	1.31	-43.25
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815324	0	30	-1.0	-42.30	292.76	1.61	-40.69
O=C([N-]S(=O)(=O)C1=CC=NC(Cl)=C1)C1=CCCC1	REAL250004815325	0	28	-1.0	-46.20	275.00	1.39	-44.81
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=CC=NC(Cl)=C2)=C1	REAL250004815326	0	28	-1.0	-51.56	283.76	1.41	-50.15
O=C(C=C1CCC1)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815327	0	28	-1.0	-46.04	276.14	1.51	-44.53
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815328	0	27	-1.0	-45.62	267.39	0.88	-44.74
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=NC(Cl)=C2)C1	REAL250004815329	0	30	-1.0	-43.53	283.41	1.39	-42.14
CC1(C(=O)[N-]S(=O)(=O)C2=CC=NC(Cl)=C2)CC1	REAL250004815330	0	27	-1.0	-44.38	267.16	0.96	-43.42
CSC=CC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815331	0	25	-1.0	-43.60	272.61	0.42	-43.18
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815332	0	30	-1.0	-43.73	284.09	1.50	-42.23
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815333	0	30	-1.0	-43.68	284.08	1.50	-42.18
CC1(C(=O)[N-]S(=O)(=O)C2=CC=NC(Cl)=C2)COC1	REAL250004815334	0	28	-1.0	-40.49	274.10	-1.38	-41.87
O=C([N-]S(=O)(=O)C1=CC=NC(Cl)=C1)C1=CN=CN=C1	REAL250004815335	0	25	-1.0	-39.63	264.49	-0.09	-39.72
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815336	0	27	-1.0	-41.06	275.63	-2.81	-43.87
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815337	0	28	-1.0	-43.67	285.73	1.57	-42.10
CC1(CC(=O)[N-]S(=O)(=O)C2=CC=NC(Cl)=C2)CC1	REAL250004815338	0	30	-1.0	-42.47	287.89	1.55	-40.92
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815339	0	32	-1.0	-42.17	293.41	1.54	-40.63
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815340	0	27	-1.0	-44.44	268.86	0.96	-43.48
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815341	0	29	-1.0	-40.96	279.44	0.91	-40.05
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815342	0	27	-1.0	-44.44	268.84	0.96	-43.48
O=C([N-]S(=O)(=O)C1=CC=NC(Cl)=C1)C1=CC=NC=N1	REAL250004815343	0	25	-1.0	-44.39	265.44	-0.19	-44.58
O=C([N-]S(=O)(=O)C1=CC=NC(Cl)=C1)C1(F)CCC1	REAL250004815344	0	27	-1.0	-42.29	270.13	0.83	-41.46
O=C(CCC(F)F)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815345	0	26	-1.0	-41.89	271.12	0.54	-41.35
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815346	0	30	-1.0	-45.69	288.36	1.57	-44.12
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815347	0	30	-1.0	-44.34	290.25	1.73	-42.61
O=C([N-]S(=O)(=O)C1=CC=NC(Cl)=C1)C1CC1(F)F	REAL250004815348	0	24	-1.0	-41.95	260.46	0.44	-41.51
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815349	0	30	-1.0	-44.04	288.12	1.58	-42.46
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815350	0	30	-1.0	-42.95	286.15	1.10	-41.85
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815351	0	30	-1.0	-43.71	284.79	1.73	-41.98
N#CCCCC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815352	0	27	-1.0	-46.12	279.31	0.79	-45.33
N#CC1(CC(=O)[N-]S(=O)(=O)C2=CC=NC(Cl)=C2)CC1	REAL250004815353	0	28	-1.0	-50.47	284.93	1.13	-49.34
CC1CC1CC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815354	0	30	-1.0	-42.97	289.27	1.72	-41.25
O=C([N-]S(=O)(=O)C1=CC=NC(Cl)=C1)C1CC12CC2	REAL250004815355	0	28	-1.0	-44.98	279.93	1.76	-43.22
CC1(C(=O)[N-]S(=O)(=O)C2=CC=NC(Cl)=C2)CC1F	REAL250004815356	0	27	-1.0	-40.29	273.38	1.04	-39.25
O=C([N-]S(=O)(=O)C1=CC=NC(Cl)=C1)C1(F)CC1	REAL250004815357	0	24	-1.0	-42.16	254.14	0.34	-41.82
COC1(C(=O)[N-]S(=O)(=O)C2=CC=NC(Cl)=C2)CC1	REAL250004815358	0	28	-1.0	-43.93	279.65	-0.81	-44.74
O=C([N-]S(=O)(=O)C1=CC=NC(Cl)=C1)C1(CF)CC1	REAL250004815359	0	27	-1.0	-47.23	271.34	1.36	-45.87
CCCC=CC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815360	0	30	-1.0	-44.25	293.13	1.66	-42.59
CC(CF)C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815361	0	26	-1.0	-38.33	263.48	0.29	-38.04
O=C([N-]S(=O)(=O)C1=CC=NC(Cl)=C1)C1=CC=CN=N1	REAL250004815362	0	25	-1.0	-48.51	265.46	-1.09	-49.60
COCC=CC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815363	0	28	-1.0	-45.21	283.90	-0.84	-46.05
O=C(COC1CC1)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815364	0	28	-1.0	-45.69	281.91	0.64	-45.05
O=C([N-]S(=O)(=O)C1=CC=NC(Cl)=C1)C1=NC=CC=N1	REAL250004815365	0	25	-1.0	-53.12	266.07	-0.81	-53.93
O=C([N-]S(=O)(=O)C1=CC=NC(Cl)=C1)C1CCC1F	REAL250004815366	0	27	-1.0	-43.29	270.30	0.89	-42.40
O=C([N-]S(=O)(=O)C1=CC=NC(Cl)=C1)[C@@H]1C[C@H]1CF	REAL250004815367	0	27	-1.0	-44.63	275.44	1.09	-43.54
CC(C)(CF)C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815368	0	29	-1.0	-38.66	282.38	0.79	-37.87
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815369	0	25	-1.0	-39.27	268.46	0.71	-38.56
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815370	0	25	-1.0	-51.25	264.45	0.59	-50.66
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815371	0	30	-1.0	-42.05	292.88	1.50	-40.55
CC(C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1)=C1CC1	REAL250004815372	0	28	-1.0	-46.14	281.86	1.83	-44.31
O=C([N-]S(=O)(=O)C1=CC=NC(Cl)=C1)C1CC(F)C1	REAL250004815373	0	27	-1.0	-44.17	270.32	0.89	-43.28
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815374	0	26	-1.0	-41.29	264.92	0.31	-40.98
NC(=O)CCC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815375	0	27	-1.0	-43.67	274.64	-3.66	-47.33
O=C([N-]S(=O)(=O)C1=CC=NC(Cl)=C1)C1CC1F	REAL250004815376	0	24	-1.0	-39.68	254.25	0.38	-39.30
O=C(C=CC1CC1)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815377	0	28	-1.0	-44.65	282.51	1.69	-42.96
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815378	0	27	-1.0	-44.44	268.86	0.96	-43.48
CCSCC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815379	0	27	-1.0	-43.61	281.48	0.83	-42.78
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815380	0	27	-1.0	-45.21	269.89	-0.40	-45.61
O=C([N-]S(=O)(=O)C1=CC=NC(Cl)=C1)[C@@H]1CC1(F)F	REAL250004815381	0	24	-1.0	-42.82	258.96	0.49	-42.33
O=C([N-]S(=O)(=O)C1=CC=NC(Cl)=C1)[C@H]1CC1(F)F	REAL250004815382	0	24	-1.0	-42.54	258.96	0.49	-42.05
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2=CC=NC(Cl)=C2)[C@H]1C	REAL250004815383	0	30	-1.0	-43.02	277.12	1.51	-41.51
C#CCOCC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815384	0	26	-1.0	-46.74	277.32	0.39	-46.35
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004815385	0	26	-1.0	-45.73	270.35	1.45	-44.28
O=C([N-]S(=O)(=O)C1=CC=NC(Cl)=C1)[C@H]1CC(=O)N1	REAL250004815386	0	25	-1.0	-42.33	261.32	-3.91	-46.24
CC(=O)[N-]S(=O)(=O)C1=CC=C(OCC(F)(F)F)N=C1	REAL250004815387	0	27	-1.0	-41.84	273.20	-1.88	-43.72
CC1=CC(S(=O)(=O)[N-]C(=O)C2CCOCC2)=C(C)O1	REAL250004815388	0	35	-1.0	-50.49	301.10	0.56	-49.93
CC1=CC(S(=O)(=O)[N-]C(=O)CC2CCCCC2)=C(C)O1	REAL250004815389	0	40	-1.0	-50.14	327.74	3.70	-46.44
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC3CCC2C3)=C(C)O1	REAL250004815390	0	38	-1.0	-51.78	315.53	3.24	-48.54
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C=C2)=C(C)O1	REAL250004815391	0	31	-1.0	-48.29	291.91	2.90	-45.39
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2)=C(C)O1	REAL250004815392	0	30	-1.0	-50.89	280.49	1.05	-49.84
CC1=CC(S(=O)(=O)[N-]C(=O)CC2=CC=CS2)=C(C)O1	REAL250004815393	0	31	-1.0	-49.20	298.09	2.54	-46.66
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CC=CO2)=C(C)O1	REAL250004815394	0	28	-1.0	-53.36	267.91	0.73	-52.63
CC1=CC(S(=O)(=O)[N-]C(=O)C2=C(C)C=CS2)=C(C)O1	REAL250004815395	0	31	-1.0	-51.90	293.58	2.45	-49.45
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CC=C(C)S2)=C(C)O1	REAL250004815396	0	31	-1.0	-52.96	298.50	2.55	-50.41
CC1=CC(S(=O)(=O)[N-]C(=O)C=CC2=CC=CO2)=C(C)O1	REAL250004815397	0	32	-1.0	-53.21	300.44	2.12	-51.09
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2F)=C(C)O1	REAL250004815398	0	31	-1.0	-58.05	290.05	2.91	-55.14
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2)=C(C)O1	REAL250004815399	0	31	-1.0	-54.05	285.52	2.83	-51.22
CC1=CC(S(=O)(=O)[N-]C(=O)CC(C)C)=C(C)O1	REAL250004815400	0	33	-1.0	-48.87	286.10	1.81	-47.06
CC1=CC(S(=O)(=O)[N-]C(=O)C2CCCCC2)=C(C)O1	REAL250004815401	0	37	-1.0	-50.63	310.02	2.99	-47.64
CCCCCC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815402	0	36	-1.0	-49.11	312.38	2.76	-46.35
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CSC=C2)=C(C)O1	REAL250004815403	0	28	-1.0	-53.01	276.68	1.68	-51.33
CC1=CC(S(=O)(=O)[N-]C(=O)C2=C(C)OC=C2)=C(C)O1	REAL250004815404	0	31	-1.0	-52.49	286.23	1.54	-50.95
CC1=CC(S(=O)(=O)[N-]C(=O)CC2C=CCC2)=C(C)O1	REAL250004815405	0	35	-1.0	-51.37	303.22	2.98	-48.39
CC1=CC(S(=O)(=O)[N-]C(=O)C2=COC=C2)=C(C)O1	REAL250004815406	0	28	-1.0	-53.75	268.25	0.72	-53.03
CC1=CC(S(=O)(=O)[N-]C(=O)C2CCC2)=C(C)O1	REAL250004815407	0	31	-1.0	-50.57	274.57	1.73	-48.84
CC1=CC(S(=O)(=O)[N-]C(=O)C2CCCC2)=C(C)O1	REAL250004815408	0	34	-1.0	-50.68	290.91	2.32	-48.36
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2C)=C(C)O1	REAL250004815409	0	34	-1.0	-53.04	301.52	3.51	-49.53
CC1=CC(S(=O)(=O)[N-]C(=O)CCC2CCCC2)=C(C)O1	REAL250004815410	0	40	-1.0	-49.57	333.59	3.82	-45.75
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CC=CC(F)=C2)=C(C)O1	REAL250004815411	0	31	-1.0	-51.93	291.93	2.90	-49.03
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CC=CS2)=C(C)O1	REAL250004815412	0	28	-1.0	-52.12	276.70	1.76	-50.36
CC1=CC(S(=O)(=O)[N-]C(=O)CC(C)(C)C)=C(C)O1	REAL250004815413	0	36	-1.0	-47.86	301.07	2.32	-45.54
CC1=CC(S(=O)(=O)[N-]C(=O)C2=C(C)N(C)N=C2)=C(C)O1	REAL250004815414	0	34	-1.0	-53.25	305.45	0.99	-52.26
CC1=CC(S(=O)(=O)[N-]C(=O)C2=NC(C)=CC=C2)=C(C)O1	REAL250004815415	0	33	-1.0	-57.50	302.96	1.54	-55.96
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC=C2)=C(C)O1	REAL250004815416	0	34	-1.0	-54.65	306.92	3.50	-51.15
CCOCC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815417	0	31	-1.0	-51.52	282.46	0.78	-50.74
CC(C)=CC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815418	0	31	-1.0	-51.19	277.31	1.74	-49.45
CC1=CC(S(=O)(=O)[N-]C(=O)CCC(C)C)=C(C)O1	REAL250004815419	0	36	-1.0	-49.30	308.45	2.50	-46.80
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2)=C(C)O1	REAL250004815420	0	31	-1.0	-52.67	289.92	0.50	-52.17
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC=CCC2)=C(C)O1	REAL250004815421	0	35	-1.0	-50.06	301.88	2.86	-47.20
CC1=CC(C(=O)[N-]S(=O)(=O)C2=C(C)OC(C)=C2)=C(C)O1	REAL250004815422	0	34	-1.0	-52.94	308.17	2.36	-50.58
CC1=CC(S(=O)(=O)[N-]C(=O)CSCC#N)=C(C)O1	REAL250004815423	0	29	-1.0	-52.33	291.75	1.50	-50.83
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CC=CN2C)=C(C)O1	REAL250004815424	0	32	-1.0	-54.15	289.56	2.67	-51.48
COC(=O)NCC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815425	0	32	-1.0	-45.57	297.38	-2.47	-48.04
CSC(C)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815426	0	31	-1.0	-51.08	289.39	1.44	-49.64
CCSCCC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815427	0	34	-1.0	-47.14	314.08	2.56	-44.58
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=C(C)OC(C)=C2)O1	REAL250004815428	0	34	-1.0	-53.79	311.33	2.33	-51.46
CCC1=NNC(C(=O)[N-]S(=O)(=O)C2=C(C)OC(C)=C2)=C1	REAL250004815429	0	34	-1.0	-47.52	310.03	0.44	-47.08
CC1=CC(S(=O)(=O)[N-]C(=O)C2COCCO2)=C(C)O1	REAL250004815430	0	33	-1.0	-50.59	293.00	-0.17	-50.76
CC1=CC(S(=O)(=O)[N-]C(=O)CCC(C)(F)F)=C(C)O1	REAL250004815431	0	33	-1.0	-47.45	302.00	2.12	-45.33
COCCCC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815432	0	34	-1.0	-50.78	303.05	0.27	-50.51
CCOC(C)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815433	0	34	-1.0	-52.29	302.68	1.48	-50.81
CCOCCCC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815434	0	37	-1.0	-50.77	324.91	1.24	-49.53
CC1=CC(S(=O)(=O)[N-]C(=O)CCOC(C)C)=C(C)O1	REAL250004815435	0	37	-1.0	-47.56	323.68	1.22	-46.34
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CNC=C2C)=C(C)O1	REAL250004815436	0	32	-1.0	-58.65	290.87	1.29	-57.36
CC1=CC(S(=O)(=O)[N-]C(=O)COCC2CC2)=C(C)O1	REAL250004815437	0	35	-1.0	-52.06	314.13	2.37	-49.69
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C=C2)=C(C)O1	REAL250004815438	0	34	-1.0	-54.09	306.92	3.51	-50.58
CC1=CC(S(=O)(=O)[N-]C(=O)CC2CCCC2)=C(C)O1	REAL250004815439	0	37	-1.0	-50.10	311.08	3.07	-47.03
CC1=CC(S(=O)(=O)[N-]C(=O)CC2=CSC=C2)=C(C)O1	REAL250004815440	0	31	-1.0	-48.98	297.85	2.37	-46.61
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC2C)=C(C)O1	REAL250004815441	0	31	-1.0	-51.16	279.77	1.89	-49.27
CCC(CC)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815442	0	36	-1.0	-49.31	301.21	2.92	-46.39
CCCCCCC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815443	0	39	-1.0	-48.98	333.87	3.54	-45.44
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815444	0	34	-1.0	-56.41	308.39	-1.23	-57.64
CC1=CC(S(=O)(=O)[N-]C(=O)CC2CCCO2)=C(C)O1	REAL250004815445	0	35	-1.0	-55.36	303.95	1.53	-53.83
CCOC1CC1C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815446	0	35	-1.0	-49.14	313.97	1.12	-48.02
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2C)=C(C)O1	REAL250004815447	0	32	-1.0	-45.18	291.89	1.49	-43.69
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815448	0	34	-1.0	-47.61	306.82	-1.05	-48.66
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=C(C)OC(C)=C2)O1	REAL250004815449	0	31	-1.0	-53.94	289.85	1.55	-52.39
C=CCSCC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815450	0	32	-1.0	-50.23	305.22	2.32	-47.91
CC1=CC(S(=O)(=O)[N-]C(=O)C2=C(C)C=CO2)=C(C)O1	REAL250004815451	0	31	-1.0	-53.69	285.82	1.41	-52.28
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CC=C(C)N2C)=C(C)O1	REAL250004815452	0	35	-1.0	-54.73	309.75	3.17	-51.56
CC1=CC(S(=O)(=O)[N-]C(=O)CCC2=CC=CO2)=C(C)O1	REAL250004815453	0	34	-1.0	-49.43	310.04	2.34	-47.09
CC1=CC(S(=O)(=O)[N-]C(=O)C2=C(C)ON=C2C)=C(C)O1	REAL250004815454	0	33	-1.0	-48.63	306.62	1.57	-47.06
CC1=CC(S(=O)(=O)[N-]C(=O)CCN2C=CC=N2)=C(C)O1	REAL250004815455	0	34	-1.0	-49.09	310.26	1.41	-47.68
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815456	0	34	-1.0	-58.51	305.47	0.50	-58.01
CC1=CC(S(=O)(=O)[N-]C(=O)CSC(C)C)=C(C)O1	REAL250004815457	0	34	-1.0	-50.61	310.68	2.39	-48.22
CSCC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815458	0	28	-1.0	-50.13	270.94	0.87	-49.26
CCC(C)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815459	0	33	-1.0	-49.84	286.55	1.74	-48.10
CSCCC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815460	0	31	-1.0	-47.08	292.62	1.67	-45.41
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)=C2CCCC2)C=N1	REAL250004834778	0	34	-1.0	-49.30	302.97	2.35	-46.95
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C#N)CC2)C=N1	REAL250004834779	0	31	-1.0	-55.65	289.50	1.31	-54.34
CC1=CSC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)=C1	REAL250004834780	0	30	-1.0	-50.98	291.97	1.66	-49.32
CCCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834781	0	36	-1.0	-50.67	312.63	1.22	-49.45
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2)C=N1	REAL250004834782	0	30	-1.0	-59.16	283.01	-0.28	-59.44
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834783	0	36	-1.0	-49.70	316.29	2.68	-47.02
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=CS2)C=N1	REAL250004834784	0	26	-1.0	-49.05	265.30	-0.87	-49.92
COC(C)(C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1)C1CC1	REAL250004834785	0	37	-1.0	-47.56	314.03	1.48	-46.08
CC1=NC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)=C(C)O1	REAL250004834786	0	32	-1.0	-53.97	296.38	-1.96	-55.93
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC2CC2)C=N1	REAL250004834787	0	36	-1.0	-47.79	316.13	2.79	-45.00
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C2CC2)C=N1	REAL250004834788	0	39	-1.0	-46.22	318.42	2.82	-43.40
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC2C)C=N1	REAL250004834789	0	33	-1.0	-48.31	293.83	1.89	-46.42
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=N2)C=N1	REAL250004834790	0	29	-1.0	-53.81	278.51	-1.76	-55.57
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=CN2C)C=N1	REAL250004834791	0	30	-1.0	-50.61	278.29	1.58	-49.03
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834792	0	34	-1.0	-47.57	305.41	1.96	-45.61
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CCOC2)C=N1	REAL250004834793	0	31	-1.0	-46.32	281.69	-1.01	-47.33
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(CCF)CC2)C=N1	REAL250004834794	0	33	-1.0	-48.18	301.00	1.79	-46.39
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C2CC2)C=N1	REAL250004834795	0	36	-1.0	-49.80	305.49	2.14	-47.66
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C)CCCC2)C=N1	REAL250004834796	0	39	-1.0	-47.59	319.22	2.77	-44.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCCCC#N)C=N1	REAL250004834797	0	36	-1.0	-52.79	326.86	2.52	-50.27
CCOC1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)C1	REAL250004834798	0	37	-1.0	-48.55	323.44	0.92	-47.63
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC(C)CC2)C=N1	REAL250004834799	0	37	-1.0	-51.31	315.72	2.90	-48.41
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C)N=N2)C=N1	REAL250004834800	0	31	-1.0	-54.21	291.67	-0.32	-54.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)C=N1	REAL250004834801	0	35	-1.0	-53.52	299.68	0.12	-53.40
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCCC(C)C)C=N1	REAL250004834802	0	41	-1.0	-47.43	345.08	3.29	-44.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCCCO2)C=N1	REAL250004834803	0	37	-1.0	-49.17	309.18	0.60	-48.57
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C2CCC2)C=N1	REAL250004834804	0	36	-1.0	-48.78	308.36	2.34	-46.44
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834805	0	33	-1.0	-59.46	301.43	0.41	-59.05
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834806	0	41	-1.0	-47.88	334.86	3.51	-44.37
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)N(C)N=C1	REAL250004834807	0	33	-1.0	-47.22	296.47	0.91	-46.31
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])C=N1	REAL250004834808	0	29	-1.0	-44.12	280.97	0.82	-43.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3C=CC2C3)C=N1	REAL250004834809	0	35	-1.0	-49.81	300.06	2.42	-47.39
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC3CC3C2)C=N1	REAL250004834810	0	37	-1.0	-48.93	310.82	2.86	-46.07
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CC3)C=N1	REAL250004834811	0	31	-1.0	-50.13	284.46	1.94	-48.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC2(F)F)C=N1	REAL250004834812	0	30	-1.0	-48.44	282.64	1.32	-47.12
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)=C2CCC2)C=N1	REAL250004834813	0	31	-1.0	-49.77	286.99	1.75	-48.02
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCCC2C)C=N1	REAL250004834814	0	39	-1.0	-48.66	319.84	2.79	-45.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC2F)C=N1	REAL250004834815	0	30	-1.0	-53.69	276.42	1.23	-52.46
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834816	0	36	-1.0	-47.99	307.05	1.84	-46.15
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3(CCC3)C2)C=N1	REAL250004834817	0	37	-1.0	-49.36	317.11	2.82	-46.54
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)=N1	REAL250004834818	0	33	-1.0	-59.42	304.29	0.59	-58.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CC2)C=N1	REAL250004834819	0	27	-1.0	-47.79	258.68	0.52	-47.27
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2CCCC2)C=N1	REAL250004834820	0	37	-1.0	-50.16	320.43	2.94	-47.22
COC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)CC1	REAL250004834821	0	31	-1.0	-49.47	284.20	-0.64	-50.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(=O)C2)C=N1	REAL250004834822	0	32	-1.0	-46.28	288.52	0.67	-45.61
COCC1(CC(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)CC1	REAL250004834823	0	37	-1.0	-48.59	325.20	0.78	-47.81
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=NN(C)C=C2)C=N1	REAL250004834824	0	33	-1.0	-57.60	303.54	0.43	-57.17
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(CF)CCC2)C=N1	REAL250004834825	0	33	-1.0	-52.61	292.08	1.88	-50.73
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)O1	REAL250004834826	0	31	-1.0	-49.70	294.56	0.43	-49.27
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCCC#N)C=N1	REAL250004834827	0	33	-1.0	-48.54	305.39	1.74	-46.80
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(CF)CC2)C=N1	REAL250004834828	0	30	-1.0	-45.48	276.45	1.22	-44.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H](C)CC2)C=N1	REAL250004834829	0	39	-1.0	-48.99	324.52	2.84	-46.15
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2CCC2)C=N1	REAL250004834830	0	37	-1.0	-50.46	321.70	3.21	-47.25
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC3)C=N1	REAL250004834831	0	32	-1.0	-51.04	288.29	-0.34	-51.38
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834832	0	38	-1.0	-49.61	317.67	2.12	-47.49
CC(=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1)C(C)(C)C	REAL250004834833	0	39	-1.0	-50.17	325.11	2.64	-47.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3CC3C2)C=N1	REAL250004834834	0	34	-1.0	-49.73	294.77	2.29	-47.44
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC3CC32)C=N1	REAL250004834835	0	37	-1.0	-49.46	310.76	2.79	-46.67
CC1=C(CC(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)OC=C1	REAL250004834836	0	33	-1.0	-50.64	302.81	1.44	-49.20
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC2(C)C)C=N1	REAL250004834837	0	36	-1.0	-48.97	303.99	2.06	-46.91
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834838	0	37	-1.0	-52.87	311.83	1.93	-50.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)COCC(F)F)C=N1	REAL250004834839	0	30	-1.0	-55.45	289.10	0.33	-55.12
CCCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834840	0	33	-1.0	-49.69	297.69	1.82	-47.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2F)C=N1	REAL250004834841	0	29	-1.0	-59.35	279.53	0.26	-59.09
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834842	0	30	-1.0	-52.10	280.75	0.65	-51.45
COCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834843	0	34	-1.0	-48.52	304.97	-0.78	-49.30
COC1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)C1	REAL250004834844	0	34	-1.0	-51.30	301.68	-0.07	-51.37
CCOC(C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1)C1CC1	REAL250004834845	0	37	-1.0	-51.67	323.81	2.29	-49.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CF)C=N1	REAL250004834846	0	29	-1.0	-43.33	267.86	0.45	-42.88
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CSC=N2)C=N1	REAL250004834847	0	29	-1.0	-53.10	284.99	-0.16	-53.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2COC(=O)N2)C=N1	REAL250004834848	0	29	-1.0	-46.95	273.89	-3.72	-50.67
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834849	0	33	-1.0	-48.36	302.37	2.21	-46.15
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834849	1	34	0.0	-44.68	305.80	2.72	-41.96
CCOC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)CCC1	REAL250004834850	0	37	-1.0	-50.14	318.91	0.81	-49.33
COC(C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1)C1CCC1	REAL250004834851	0	37	-1.0	-50.21	320.54	2.00	-48.21
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3COC[C@@H]32)C=N1	REAL250004834852	0	32	-1.0	-49.17	287.65	-0.14	-49.31
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)C=N1	REAL250004834853	0	34	-1.0	-49.13	295.76	2.30	-46.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)C=N1	REAL250004834854	0	34	-1.0	-49.00	300.61	2.35	-46.65
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834855	0	33	-1.0	-51.90	303.49	0.58	-51.32
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](NC=O)C(C)C)C=N1	REAL250004834856	0	36	-1.0	-45.50	307.28	-0.68	-46.18
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834857	0	29	-1.0	-45.91	275.64	0.02	-45.89
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834858	0	32	-1.0	-46.12	297.12	0.75	-45.37
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834859	0	36	-1.0	-46.08	314.42	-1.19	-47.27
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)O2)C=N1	REAL250004834860	0	30	-1.0	-52.43	280.00	1.05	-51.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COC(=O)N2C)C=N1	REAL250004834861	0	32	-1.0	-46.80	292.86	-1.06	-47.86
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC2CCCC3)C=N1	REAL250004834862	0	37	-1.0	-51.74	311.10	2.79	-48.95
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834863	0	36	-1.0	-51.92	309.82	1.13	-50.79
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C3CC3)C2)C=N1	REAL250004834864	0	37	-1.0	-50.34	320.29	3.11	-47.23
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C(C)C2C2CC2)C=N1	REAL250004834865	0	37	-1.0	-49.54	319.25	3.26	-46.28
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC23CC3)C=N1	REAL250004834866	0	37	-1.0	-50.97	315.14	2.74	-48.23
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834867	0	36	-1.0	-46.75	313.23	1.42	-45.33
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=N2)C=N1	REAL250004834868	0	28	-1.0	-53.98	270.03	-0.93	-54.91
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)OC2C)C=N1	REAL250004834869	0	37	-1.0	-46.99	313.76	0.41	-46.58
COCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834870	0	31	-1.0	-50.80	288.46	-0.68	-51.48
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834872	0	29	-1.0	-54.69	274.87	-0.13	-54.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2C2CC2C)C=N1	REAL250004834873	0	37	-1.0	-50.54	321.11	3.17	-47.37
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN(C)N=N2)C=N1	REAL250004834874	0	28	-1.0	-52.17	272.80	-2.34	-54.51
CC1=NC=C(CC(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)O1	REAL250004834875	0	32	-1.0	-50.87	298.92	-1.73	-52.60
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)=C1	REAL250004834876	0	30	-1.0	-52.38	283.47	0.66	-51.72
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCNC2=O)C=N1	REAL250004834877	0	34	-1.0	-62.40	300.50	-0.68	-63.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CNC(=O)N2C)C=N1	REAL250004834878	0	33	-1.0	-49.23	297.42	-2.54	-51.77
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)NC=N1	REAL250004834879	0	30	-1.0	-49.59	278.28	0.02	-49.57
CCCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834880	0	38	-1.0	-47.59	317.54	3.00	-44.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C3(CC3)C23CC3)C=N1	REAL250004834881	0	35	-1.0	-51.91	316.96	3.42	-48.49
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC=CCC2)C=N1	REAL250004834882	0	37	-1.0	-48.45	309.69	2.73	-45.72
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]2(C)CCC(=O)N2)C=N1	REAL250004834883	0	34	-1.0	-47.46	302.63	-1.80	-49.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]2C[C@H]2C2CC2)C=N1	REAL250004834884	0	37	-1.0	-48.33	326.01	3.49	-44.84
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834885	0	36	-1.0	-45.92	303.37	1.96	-43.96
CC1=CC=C(S(=O)(=O)[N-]C(=O)COC2CC2)C=N1	REAL250004834886	0	31	-1.0	-50.90	286.44	0.81	-50.09
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)CO2)C=N1	REAL250004834887	0	34	-1.0	-51.88	298.31	0.88	-51.00
C=C1CCC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)CC1	REAL250004834888	0	37	-1.0	-48.43	316.07	2.67	-45.76
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C2CCCO2)C=N1	REAL250004834889	0	37	-1.0	-49.90	309.84	1.55	-48.35
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C3CC3)CCC2)C=N1	REAL250004834890	0	37	-1.0	-50.27	311.70	2.91	-47.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)C=N1	REAL250004834891	0	34	-1.0	-49.91	296.18	2.67	-47.24
COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834892	0	33	-1.0	-55.24	307.27	1.13	-54.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CC[C@H]2C)C=N1	REAL250004834893	0	37	-1.0	-49.62	313.79	2.64	-46.98
C#CCSCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834894	0	29	-1.0	-49.89	291.82	1.52	-48.37
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NC=CC=N2)C=N1	REAL250004834895	0	28	-1.0	-58.77	270.62	-0.64	-59.41
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C3CCC(=O)C32)C=N1	REAL250004834896	0	33	-1.0	-49.11	290.28	1.24	-47.87
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834897	0	37	-1.0	-47.14	323.50	1.08	-46.06
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CON=C2)C=N1	REAL250004834898	0	29	-1.0	-47.33	276.49	0.07	-47.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCN2C=NN=N2)C=N1	REAL250004834899	0	31	-1.0	-45.88	292.46	-0.18	-46.06
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)C=N1	REAL250004834900	0	34	-1.0	-51.72	297.48	2.25	-49.47
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC=CCC2)C=N1	REAL250004834901	0	37	-1.0	-48.59	313.47	2.85	-45.74
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)C=CCC2)C=N1	REAL250004834902	0	34	-1.0	-49.02	296.97	1.97	-47.05
CCCCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)CC1	REAL250004834903	0	39	-1.0	-51.69	337.40	3.20	-48.49
CC1=CC(CC(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)=NO1	REAL250004834904	0	32	-1.0	-55.73	297.66	0.86	-54.87
CC1=NOC(CC(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)=C1	REAL250004834905	0	32	-1.0	-49.31	298.43	0.85	-48.46
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834906	0	36	-1.0	-46.81	313.06	2.27	-44.54
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834907	0	37	-1.0	-46.57	318.81	0.59	-45.98
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)N2C)C=N1	REAL250004834908	0	34	-1.0	-48.57	301.30	-0.32	-48.89
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(F)O2)C=N1	REAL250004834909	0	27	-1.0	-46.50	268.01	0.08	-46.42
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC=CC2)C=N1	REAL250004834910	0	34	-1.0	-49.01	296.66	1.97	-47.04
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C(C)C)COC2)C=N1	REAL250004834911	0	37	-1.0	-50.76	309.20	-0.03	-50.79
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CN(C)N=N2)C=N1	REAL250004834912	0	32	-1.0	-60.80	297.54	-0.78	-61.58
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)N2C=NN=N2)C=N1	REAL250004834913	0	31	-1.0	-40.22	287.81	-0.68	-40.90
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834914	0	33	-1.0	-49.19	301.13	-2.01	-51.20
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3CCCO[C@H]32)C=N1	REAL250004834915	0	35	-1.0	-49.63	303.52	0.53	-49.10
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CC2(C)C)C=N1	REAL250004834916	0	39	-1.0	-47.95	334.63	3.16	-44.79
COC1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834917	0	37	-1.0	-54.37	316.78	0.76	-53.61
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3CCCC32)C=N1	REAL250004834918	0	37	-1.0	-49.45	306.06	2.70	-46.75
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCCOCC2)C=N1	REAL250004834919	0	35	-1.0	-50.30	302.08	0.57	-49.73
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2(C)CC2)C=N1	REAL250004834920	0	36	-1.0	-47.77	310.96	2.38	-45.39
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC2F)C=N1	REAL250004834921	0	30	-1.0	-52.62	272.67	1.09	-51.53
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834922	0	32	-1.0	-47.95	297.64	0.63	-47.32
COC1(CC(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)CC1	REAL250004834923	0	34	-1.0	-52.03	302.15	1.34	-50.69
CC1=NSC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)=C1	REAL250004834924	0	29	-1.0	-46.55	286.90	0.19	-46.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)C=N1	REAL250004834925	0	30	-1.0	-51.89	280.06	1.27	-50.62
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)CF)C=N1	REAL250004834926	0	32	-1.0	-43.59	286.95	0.96	-42.63
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC=CCO2)C=N1	REAL250004834927	0	32	-1.0	-51.24	287.57	0.94	-50.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC(F)C2)C=N1	REAL250004834928	0	33	-1.0	-50.45	296.03	1.83	-48.62
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834929	0	36	-1.0	-47.71	318.94	2.45	-45.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)C=N1	REAL250004834930	0	28	-1.0	-44.13	273.02	0.89	-43.24
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(=O)N(C)C)C=N1	REAL250004834931	0	36	-1.0	-49.07	318.52	-0.06	-49.13
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-])C=N1	REAL250004834932	0	31	-1.0	-49.57	292.11	0.85	-48.72
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)C=N1	REAL250004834933	0	28	-1.0	-56.55	269.03	0.75	-55.80
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834934	0	33	-1.0	-47.33	297.44	1.67	-45.66
CCC(C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1)C(C)C	REAL250004834935	0	38	-1.0	-47.59	312.40	2.79	-44.80
CC(=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1)C(C)C	REAL250004834936	0	36	-1.0	-49.72	309.08	2.23	-47.49
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2=CON=C2)C=N1	REAL250004834937	0	32	-1.0	-46.85	297.91	0.86	-45.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C3CCOCC32)C=N1	REAL250004834938	0	35	-1.0	-50.79	305.33	0.60	-50.19
CC(C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1)=C1CC1	REAL250004834939	0	31	-1.0	-51.47	286.41	2.00	-49.47
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)OC=N1	REAL250004834940	0	32	-1.0	-49.74	295.71	-1.98	-51.72
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)N=CS1	REAL250004834941	0	29	-1.0	-54.52	281.91	-0.33	-54.85
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC(C)(C)C2)C=N1	REAL250004834942	0	39	-1.0	-50.89	322.41	2.45	-48.44
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(F)C2)C=N1	REAL250004834943	0	30	-1.0	-46.39	274.86	1.05	-45.34
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834944	0	29	-1.0	-46.88	269.49	0.48	-46.40
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC(C)C2)C=N1	REAL250004834945	0	36	-1.0	-50.48	302.23	1.95	-48.53
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834946	0	34	-1.0	-57.45	306.25	1.30	-56.15
C#CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)CCCC1	REAL250004834947	0	35	-1.0	-50.72	309.70	2.47	-48.25
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC(C#N)C2)C=N1	REAL250004834948	0	34	-1.0	-46.74	303.28	1.59	-45.15
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CC=NN2C)C=N1	REAL250004834949	0	33	-1.0	-49.10	301.77	0.18	-48.92
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)CCO1	REAL250004834950	0	32	-1.0	-49.73	286.18	0.35	-49.38
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834951	0	34	-1.0	-52.72	304.14	2.88	-49.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(N)=O)C=N1	REAL250004834952	0	30	-1.0	-48.87	279.20	-3.49	-52.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2NC(=O)CC2C)C=N1	REAL250004834953	0	34	-1.0	-49.12	299.70	-1.70	-50.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2F)C=N1	REAL250004834954	0	27	-1.0	-53.14	258.22	0.53	-52.61
CC1=CC=C(S(=O)(=O)[N-]C(=O)CN2N=CN=N2)C=N1	REAL250004834955	0	28	-1.0	-49.13	271.82	-1.15	-50.28
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834956	0	36	-1.0	-47.74	315.22	2.45	-45.29
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC(=O)C2)C=N1	REAL250004834957	0	35	-1.0	-53.04	306.20	1.20	-51.84
CCCC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834958	0	41	-1.0	-48.51	337.50	3.08	-45.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2CC2)C=N1	REAL250004834959	0	31	-1.0	-50.16	287.06	1.87	-48.29
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2COC(=O)N2)C=N1	REAL250004834960	0	32	-1.0	-49.15	293.21	-2.97	-52.12
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN(C)C(F)=C2)C=N1	REAL250004834961	0	30	-1.0	-51.02	289.48	-0.34	-51.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)CC2CC2)C=N1	REAL250004834962	0	33	-1.0	-46.77	301.07	2.03	-44.74
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COC(=O)N2)C=N1	REAL250004834963	0	29	-1.0	-47.03	273.93	-3.72	-50.75
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2COC(=O)N2)C=N1	REAL250004834964	0	29	-1.0	-46.97	273.90	-3.71	-50.68
CCC(CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1)C1CC1	REAL250004834965	0	39	-1.0	-47.64	327.19	3.07	-44.57
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834966	0	34	-1.0	-51.18	302.85	2.58	-48.60
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCOC2CC2)C=N1	REAL250004834967	0	34	-1.0	-46.00	307.41	0.49	-45.51
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@](O)(C#N)C2)C=N1	REAL250004834968	0	32	-1.0	-46.68	299.55	-2.15	-48.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC(F)C2)C=N1	REAL250004834969	0	33	-1.0	-46.65	291.33	1.53	-45.12
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC(C)C2)C=N1	REAL250004834970	0	39	-1.0	-50.64	324.16	2.69	-47.95
CCSC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834971	0	33	-1.0	-50.00	304.59	1.56	-48.44
CCC1(C)CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)C1	REAL250004834972	0	39	-1.0	-49.40	325.66	2.68	-46.72
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C(F)F)C=N1	REAL250004834973	0	32	-1.0	-46.80	291.15	1.27	-45.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=N1	REAL250004834974	0	30	-1.0	-49.67	273.40	1.14	-48.53
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)C=NS1	REAL250004834975	0	29	-1.0	-45.22	282.29	0.47	-44.75
CCN1C=NC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)=N1	REAL250004834976	0	32	-1.0	-61.89	299.31	1.19	-60.70
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)CC(C)C)C=N1	REAL250004834977	0	35	-1.0	-46.42	306.43	1.73	-44.69
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834978	0	30	-1.0	-45.83	292.85	1.53	-44.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CC2CCC2)C=N1	REAL250004834979	0	39	-1.0	-48.78	328.15	3.03	-45.75
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC2CCC2)C=N1	REAL250004834980	0	39	-1.0	-47.87	332.74	3.30	-44.57
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[N@@H+](C)C2)C=N1	REAL250004834981	0	39	0.0	-42.41	316.41	2.21	-40.20
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[N@H+](C)C2)C=N1	REAL250004834981	1	39	0.0	-42.82	316.40	2.20	-40.62
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834982	0	39	-1.0	-46.19	323.87	2.66	-43.53
CCC(CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1)OC	REAL250004834983	0	36	-1.0	-49.01	310.22	0.96	-48.05
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(=O)C2(C)C)C=N1	REAL250004834984	0	35	-1.0	-43.68	309.40	1.03	-42.65
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C(C)C)C=N1	REAL250004834985	0	36	-1.0	-50.12	313.86	2.46	-47.66
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)OC3)C=N1	REAL250004834986	0	35	-1.0	-47.68	307.72	0.09	-47.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C2)CO3)C=N1	REAL250004834987	0	32	-1.0	-52.51	285.66	-0.38	-52.89
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)C=N1	REAL250004834988	0	34	-1.0	-48.55	295.51	2.09	-46.46
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC(=O)C2)C=N1	REAL250004834989	0	32	-1.0	-48.47	292.16	0.82	-47.65
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C(C)C)C2)C=N1	REAL250004834990	0	39	-1.0	-49.45	330.05	2.92	-46.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CN=CN=C2)C=N1	REAL250004834991	0	31	-1.0	-47.11	291.16	0.67	-46.44
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)CC#N)C=N1	REAL250004834992	0	33	-1.0	-41.71	299.01	1.06	-40.65
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)CO3)C=N1	REAL250004834993	0	35	-1.0	-52.24	307.59	0.15	-52.09
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)(F)C2)C=N1	REAL250004834994	0	33	-1.0	-49.04	294.51	1.61	-47.43
CCSCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834995	0	30	-1.0	-48.90	286.05	1.00	-47.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(C)O2)C=N1	REAL250004834996	0	34	-1.0	-52.52	298.85	1.07	-51.45
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CCC(CO2)C3)C=N1	REAL250004834997	0	35	-1.0	-53.39	301.82	0.17	-53.22
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3(CC3F)C2)C=N1	REAL250004834998	0	34	-1.0	-49.39	307.38	2.45	-46.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C#N)CC2(C)C)C=N1	REAL250004834999	0	34	-1.0	-45.89	307.41	1.89	-44.00
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]2CC=CCC2)C=N1	REAL250004835000	0	37	-1.0	-48.62	313.36	2.86	-45.76
CC1=CCC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)CC1	REAL250004835001	0	37	-1.0	-48.71	316.43	2.73	-45.98
CC[C@H](CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1)C(C)C	REAL250004835002	0	41	-1.0	-48.16	329.70	2.68	-45.48
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC23CC(C2)C3)C=N1	REAL250004835003	0	34	-1.0	-49.30	295.28	2.39	-46.91
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2CCCO2)C=N1	REAL250004835004	0	35	-1.0	-51.54	311.66	0.54	-51.00
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004835005	0	34	-1.0	-50.25	311.37	2.49	-47.76
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC=CC2)C=N1	REAL250004835006	0	34	-1.0	-48.53	297.54	2.21	-46.32
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCCCF)C=N1	REAL250004835007	0	35	-1.0	-48.70	312.60	2.14	-46.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(=O)CO2)C=N1	REAL250004835008	0	30	-1.0	-47.46	280.60	-0.67	-48.13
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004835009	0	31	-1.0	-49.95	291.46	-0.94	-50.89
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CN=NN2C)C=N1	REAL250004835010	0	32	-1.0	-49.06	295.89	-1.01	-50.07
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](F)C3)C=N1	REAL250004835011	0	31	-1.0	-52.38	287.08	1.75	-50.63
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NC=C(F)C=N2)C=N1	REAL250004835012	0	28	-1.0	-51.48	277.05	-0.57	-52.05
CC1=NN(CC(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)N=N1	REAL250004835013	0	31	-1.0	-50.03	293.81	-1.29	-51.32
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC3CC3C2)C=N1	REAL250004835014	0	37	-1.0	-48.59	315.28	3.08	-45.51
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCCOC2)C=N1	REAL250004835015	0	32	-1.0	-49.97	286.19	-0.11	-50.08
C=CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)CCC1	REAL250004835016	0	34	-1.0	-50.80	296.56	2.26	-48.54
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CCC(C2)OC3)C=N1	REAL250004835017	0	35	-1.0	-48.35	301.40	0.10	-48.25
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H](C)C3)C=N1	REAL250004835018	0	34	-1.0	-51.23	300.13	2.26	-48.97
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COC(=O)O2)C=N1	REAL250004835019	0	28	-1.0	-48.35	270.12	0.12	-48.23
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C2CCOC2)C=N1	REAL250004835020	0	37	-1.0	-48.76	313.89	0.26	-48.50
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004835021	0	30	-1.0	-50.27	274.46	-0.24	-50.51
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)C=N1	REAL250004835022	0	34	-1.0	-50.30	290.39	2.12	-48.18
CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)=C1	REAL250004835023	0	32	-1.0	-56.02	296.47	0.84	-55.18
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2OCCC2C)C=N1	REAL250004835024	0	37	-1.0	-53.44	311.98	1.11	-52.33
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)=NN1C	REAL250004835025	0	33	-1.0	-59.78	302.34	0.20	-59.58
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CC=C(C)N=C3)C[C@@H]12	REAL250004835026	0	35	-1.0	-54.77	313.89	0.64	-54.13
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C)CCCO2)C=N1	REAL250004835027	0	37	-1.0	-52.71	312.68	1.46	-51.25
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC3(CC3)C2)C=N1	REAL250004835028	0	37	-1.0	-48.65	321.77	3.14	-45.51
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004835029	0	41	-1.0	-49.18	336.82	2.98	-46.20
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)C=N1	REAL250004835030	0	27	-1.0	-48.01	263.51	0.66	-47.35
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)C=N1	REAL250004835031	0	27	-1.0	-48.00	263.52	0.66	-47.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](C)C3)C=N1	REAL250004835032	0	34	-1.0	-51.76	301.42	2.31	-49.45
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)O2)C=N1	REAL250004835033	0	30	-1.0	-54.26	279.84	0.96	-53.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)C2CCC2)C=N1	REAL250004835034	0	33	-1.0	-46.87	292.32	1.74	-45.13
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C2)OC3)C=N1	REAL250004835035	0	32	-1.0	-47.75	285.88	-0.53	-48.28
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)C=N1	REAL250004835036	0	33	-1.0	-50.62	292.90	1.78	-48.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCO[C@H]2C)C=N1	REAL250004835037	0	34	-1.0	-48.58	292.24	-0.36	-48.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C(F)F)C=N1	REAL250004835038	0	30	-1.0	-47.70	279.02	1.44	-46.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C#N)CC(=O)C2)C=N1	REAL250004835039	0	30	-1.0	-42.12	290.34	0.21	-41.91
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC(=O)C2)C=N1	REAL250004835041	0	35	-1.0	-51.41	307.81	1.42	-49.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)C=CCCC2)C=N1	REAL250004835042	0	37	-1.0	-50.20	311.73	2.52	-47.68
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C3CCC3)CC2)C=N1	REAL250004835043	0	37	-1.0	-51.62	314.12	2.95	-48.67
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)F)C=N1	REAL250004835044	0	35	-1.0	-47.76	307.02	1.77	-45.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)CN2C=NC=N2)C=N1	REAL250004835045	0	29	-1.0	-53.21	276.47	1.55	-51.66
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]([NH+](C)C)C2)C=N1	REAL250004835046	0	39	0.0	-55.91	326.78	2.15	-53.76
C#CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004835047	0	29	-1.0	-51.97	281.88	0.56	-51.41
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004835048	0	29	-1.0	-51.14	274.90	1.63	-49.51
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)C=N1	REAL250004835049	0	28	-1.0	-47.05	265.89	-3.73	-50.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C3C4CC2CC43)C=N1	REAL250004835050	0	35	-1.0	-51.39	299.07	2.62	-48.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2CCC2)C=N1	REAL250004835051	0	34	-1.0	-50.13	303.49	2.39	-47.74
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)=CN1C	REAL250004835052	0	34	-1.0	-59.16	307.48	2.06	-57.10
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)O1	REAL250004835053	0	29	-1.0	-49.65	278.28	-2.59	-52.24
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=CC=CO2)C(C)=C1	REAL250004835054	0	34	-1.0	-55.04	304.05	3.69	-51.35
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC2)C(C)=C1	REAL250004835055	0	34	-1.0	-51.96	295.84	4.12	-47.84
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC(C)C)C(C)=C1	REAL250004835056	0	39	-1.0	-49.96	323.67	4.66	-45.30
CCCCCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004835057	0	42	-1.0	-50.36	349.94	5.65	-44.71
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=COC=C2)C(C)=C1	REAL250004835058	0	34	-1.0	-55.49	305.82	3.63	-51.86
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CCC2)C(C)=C1	REAL250004835059	0	37	-1.0	-51.97	310.73	4.67	-47.30
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CCCC2)C(C)=C1	REAL250004835060	0	40	-1.0	-52.08	327.06	5.26	-46.82
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC(C)(C)C)C(C)=C1	REAL250004835061	0	42	-1.0	-48.79	338.64	5.12	-43.67
CCOCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004835062	0	37	-1.0	-53.05	320.02	3.54	-49.51
CC(C)=CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004835063	0	37	-1.0	-52.57	314.61	4.57	-48.00
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CCC(C)C)C(C)=C1	REAL250004835064	0	42	-1.0	-50.56	346.01	5.39	-45.17
COCCCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004835065	0	40	-1.0	-52.05	340.61	3.16	-48.89
CCOC(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004835066	0	40	-1.0	-53.76	340.01	4.28	-49.48
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC2C)C(C)=C1	REAL250004835067	0	37	-1.0	-52.57	317.34	4.78	-47.79
CCC(CC)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004835068	0	42	-1.0	-50.34	339.97	5.90	-44.44
CSCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004835069	0	34	-1.0	-51.34	308.50	3.75	-47.59
CCC(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004835070	0	39	-1.0	-51.12	324.13	4.62	-46.50
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)(C)C)C(C)=C1	REAL250004835071	0	39	-1.0	-51.37	325.88	4.53	-46.84
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)C)C(C)=C1	REAL250004835072	0	36	-1.0	-50.50	306.00	3.99	-46.51
CCCCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004835073	0	39	-1.0	-50.46	328.44	4.87	-45.59
CCCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004835074	0	36	-1.0	-50.24	306.94	4.09	-46.15
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC2CC2)C(C)=C1	REAL250004835075	0	37	-1.0	-50.94	314.93	4.93	-46.01
COC(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004835076	0	37	-1.0	-53.30	318.40	3.29	-50.01
COC(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004835077	0	37	-1.0	-53.30	318.40	3.29	-50.01
CC1=CC=C(CS(=O)(=O)[N-]C(=O)COC(C)C)C(C)=C1	REAL250004835078	0	40	-1.0	-53.43	340.30	4.28	-49.15
CCCOCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004835079	0	40	-1.0	-52.97	341.52	4.35	-48.62
CCC(OC)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004835080	0	40	-1.0	-52.18	339.74	4.11	-48.07
CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004835081	0	42	-1.0	-52.26	340.10	5.02	-47.24
COC(C)CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004835082	0	40	-1.0	-52.20	338.25	3.88	-48.32
CCC=C(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004835083	0	40	-1.0	-53.95	336.46	5.52	-48.43
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=COC=N2)C(C)=C1	REAL250004835084	0	33	-1.0	-55.97	298.88	0.21	-55.76
COCC(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004835085	0	40	-1.0	-48.74	338.84	3.08	-45.66
C=CCOCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004835086	0	38	-1.0	-53.37	332.92	4.12	-49.25
C=CCCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004835087	0	37	-1.0	-50.06	319.75	4.65	-45.41
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CCC2CC2)C(C)=C1	REAL250004835088	0	40	-1.0	-50.53	338.56	5.66	-44.87
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)C(C)C)C(C)=C1	REAL250004835089	0	42	-1.0	-50.50	340.02	5.15	-45.35
COC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004835090	0	40	-1.0	-54.75	331.89	3.74	-51.01
CCCC(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004835091	0	42	-1.0	-51.35	345.63	5.38	-45.97
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC=CC2)C(C)=C1	REAL250004835092	0	38	-1.0	-51.40	319.53	5.17	-46.23
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC2CCC2)C(C)=C1	REAL250004835093	0	40	-1.0	-51.24	333.36	5.39	-45.85
CCC=CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004835094	0	37	-1.0	-52.87	320.13	4.70	-48.17
CCC1(C(=O)[N-]S(=O)(=O)CC2=CC=C(C)C=C2C)CC1	REAL250004835095	0	40	-1.0	-53.67	338.41	5.30	-48.37
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=COCC2)C(C)=C1	REAL250004835096	0	36	-1.0	-52.92	313.21	3.20	-49.72
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)C2CC2)C(C)=C1	REAL250004835097	0	40	-1.0	-51.80	333.80	5.49	-46.31
CCOCCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004835098	0	40	-1.0	-48.48	340.97	3.36	-45.12
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(C)CCC2)C(C)=C1	REAL250004835099	0	40	-1.0	-53.00	329.31	5.20	-47.80
C=CCCCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004835100	0	40	-1.0	-50.35	341.25	5.43	-44.92
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=CCCC2)C(C)=C1	REAL250004835101	0	38	-1.0	-54.57	323.49	5.23	-49.34
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C=C2CCC2)C(C)=C1	REAL250004835102	0	38	-1.0	-54.44	323.17	5.39	-49.05
CC=C(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004835103	0	37	-1.0	-54.00	315.89	4.70	-49.30
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC(C)C2)C(C)=C1	REAL250004835104	0	40	-1.0	-52.96	331.15	5.31	-47.65
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(C)CC2)C(C)=C1	REAL250004835105	0	37	-1.0	-52.64	315.67	4.79	-47.85
CSC=CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004835106	0	35	-1.0	-51.80	321.11	4.23	-47.57
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)C(C)=C1	REAL250004835107	0	40	-1.0	-51.94	331.11	5.33	-46.61
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC2(C)C)C(C)=C1	REAL250004835108	0	40	-1.0	-51.93	332.57	5.26	-46.67
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(C)COC2)C(C)=C1	REAL250004835109	0	38	-1.0	-48.17	322.56	2.45	-45.72
CC(=O)NCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004835110	0	37	-1.0	-48.30	324.12	1.00	-47.30
C#CCCCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004835111	0	38	-1.0	-51.92	334.22	5.39	-46.53
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC2(C)CC2)C(C)=C1	REAL250004835112	0	40	-1.0	-50.56	334.93	5.41	-45.15
CCC(C)CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004835113	0	42	-1.0	-50.24	341.90	5.32	-44.92
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C(C)=C1	REAL250004835114	0	37	-1.0	-52.66	315.89	4.85	-47.81
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)C(C)=C1	REAL250004835115	0	37	-1.0	-52.54	317.23	4.79	-47.75
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(F)CCC2)C(C)=C1	REAL250004835116	0	37	-1.0	-50.31	318.49	4.66	-45.65
CCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004835117	0	33	-1.0	-49.83	285.44	3.32	-46.51
CC=C(CC)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004835118	0	40	-1.0	-51.93	335.49	5.49	-46.44
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004835119	0	40	-1.0	-52.72	338.64	5.56	-47.16
CCC(C)=CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004835120	0	40	-1.0	-52.30	336.61	5.35	-46.95
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004835121	0	40	-1.0	-51.11	334.63	4.93	-46.18
CCC1CC1C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004835122	0	40	-1.0	-52.81	338.74	5.55	-47.26
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC2CC2C)C(C)=C1	REAL250004835124	0	40	-1.0	-51.17	337.76	5.53	-45.64
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC23CC3)C(C)=C1	REAL250004835125	0	38	-1.0	-52.97	328.28	5.59	-47.38
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(C)CC2F)C(C)=C1	REAL250004835126	0	37	-1.0	-56.70	320.36	4.88	-51.82
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(F)CC2)C(C)=C1	REAL250004835127	0	34	-1.0	-49.98	302.63	4.16	-45.82
COC1(C(=O)[N-]S(=O)(=O)CC2=CC=C(C)C=C2C)CC1	REAL250004835128	0	38	-1.0	-50.64	325.93	3.35	-47.29
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(CF)CC2)C(C)=C1	REAL250004835129	0	37	-1.0	-48.35	320.38	4.88	-43.47
CCCC=CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004835130	0	40	-1.0	-52.69	341.63	5.48	-47.21
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)CF)C(C)=C1	REAL250004835131	0	36	-1.0	-45.69	311.80	4.10	-41.59
COCC=CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004835132	0	38	-1.0	-53.78	332.40	2.98	-50.80
CC1=CC=C(CS(=O)(=O)[N-]C(=O)COC2CC2)C(C)=C1	REAL250004835133	0	38	-1.0	-54.02	330.39	4.33	-49.69
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CCC2F)C(C)=C1	REAL250004835134	0	37	-1.0	-51.02	318.83	4.69	-46.33
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)C(C)=C1	REAL250004835135	0	37	-1.0	-52.80	323.83	4.92	-47.88
C=C(C)CCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004835138	0	40	-1.0	-50.13	341.10	5.31	-44.82
CC(C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C)=C1CC1	REAL250004835139	0	38	-1.0	-54.49	328.85	5.74	-48.75
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC(F)C2)C(C)=C1	REAL250004835140	0	37	-1.0	-52.09	317.38	4.77	-47.32
CCC(F)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004835141	0	36	-1.0	-49.42	313.42	4.14	-45.28
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CCC(N)=O)C(C)=C1	REAL250004835142	0	37	-1.0	-51.14	323.13	0.15	-50.99
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC2F)C(C)=C1	REAL250004835143	0	34	-1.0	-56.02	302.17	4.17	-51.85
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C=CC2CC2)C(C)=C1	REAL250004835144	0	38	-1.0	-53.16	331.01	5.52	-47.64
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C(C)=C1	REAL250004835145	0	37	-1.0	-52.66	315.89	4.85	-47.81
CO[C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004835146	0	37	-1.0	-53.36	316.94	3.36	-50.00
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)C(C)=C1	REAL250004835147	0	40	-1.0	-53.56	336.72	5.43	-48.13
C#CCOCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004835148	0	36	-1.0	-55.12	325.80	4.08	-51.04
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004835149	0	36	-1.0	-53.67	317.33	5.30	-48.37
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)C(C)=C1	REAL250004835150	0	35	-1.0	-49.48	308.95	0.12	-49.36
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004835151	0	31	-1.0	-51.45	289.04	3.09	-48.36
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)C1CC1	REAL250004835152	0	31	-1.0	-48.37	280.93	3.51	-44.86
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)CC(C)C	REAL250004835153	0	36	-1.0	-46.39	308.67	4.06	-42.33
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004835154	0	31	-1.0	-52.12	290.79	3.03	-49.09
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)C1CCC1	REAL250004835155	0	34	-1.0	-48.53	295.72	4.08	-44.45
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004835156	0	37	-1.0	-48.45	312.05	4.66	-43.79
CCOCC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1C	REAL250004835157	0	34	-1.0	-49.77	305.01	2.95	-46.82
CC(C)=CC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1C	REAL250004835158	0	34	-1.0	-48.86	299.91	3.99	-44.87
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)C1CC1C	REAL250004835159	0	34	-1.0	-48.97	302.34	4.18	-44.79
CSCC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1C	REAL250004835160	0	31	-1.0	-47.98	293.50	3.16	-44.82
CCC(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1C	REAL250004835161	0	36	-1.0	-47.55	309.10	4.03	-43.52
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004835162	0	36	-1.0	-47.84	310.88	3.93	-43.91
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)C(C)C	REAL250004835163	0	33	-1.0	-47.02	290.99	3.39	-43.63
CCCCC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1C	REAL250004835164	0	36	-1.0	-46.98	313.43	4.27	-42.71
CCCC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1C	REAL250004835165	0	33	-1.0	-46.73	291.93	3.49	-43.24
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)CC1CC1	REAL250004835166	0	34	-1.0	-47.46	299.92	4.34	-43.12
COC(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1C	REAL250004835167	0	34	-1.0	-49.94	303.38	2.70	-47.24
COC(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1C	REAL250004835168	0	34	-1.0	-49.94	303.38	2.70	-47.24
CCC=C(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1C	REAL250004835169	0	37	-1.0	-50.30	321.46	4.92	-45.38
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004835170	0	30	-1.0	-52.25	283.87	-0.38	-52.63
C=CCCC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1C	REAL250004835171	0	34	-1.0	-46.60	304.75	4.05	-42.55
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004835172	0	37	-1.0	-47.02	323.56	5.06	-41.96
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004835173	0	35	-1.0	-47.89	304.53	4.57	-43.32
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004835174	0	37	-1.0	-47.63	318.35	4.79	-42.84
CCC=CC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1C	REAL250004835175	0	34	-1.0	-49.23	305.10	4.10	-45.13
CCC1(C(=O)[N-]S(=O)(=O)CC2=CC=C(F)C=C2C)CC1	REAL250004835176	0	37	-1.0	-50.01	323.38	4.70	-45.31
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004835177	0	33	-1.0	-49.36	298.20	2.60	-46.76
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)C(C)C1CC1	REAL250004835178	0	37	-1.0	-48.25	318.84	4.89	-43.36
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)C1(C)CCC1	REAL250004835179	0	37	-1.0	-49.60	314.89	4.66	-44.94
C=CCCCC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1C	REAL250004835180	0	37	-1.0	-46.86	326.24	4.83	-42.03
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004835181	0	35	-1.0	-50.91	308.48	4.64	-46.27
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004835182	0	35	-1.0	-50.77	308.16	4.78	-45.99
CC=C(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1C	REAL250004835183	0	34	-1.0	-50.38	300.85	4.10	-46.28
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)C1CC(C)C1	REAL250004835184	0	37	-1.0	-49.35	316.14	4.72	-44.63
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)C1(C)CC1	REAL250004835185	0	34	-1.0	-49.05	300.66	4.19	-44.86
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004835186	0	37	-1.0	-48.37	316.11	4.73	-43.64
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004835187	0	37	-1.0	-48.20	317.57	4.66	-43.54
C#CCCCC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1C	REAL250004835188	0	35	-1.0	-48.52	319.21	4.79	-43.73
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)CC1(C)CC1	REAL250004835189	0	37	-1.0	-47.03	319.92	4.81	-42.22
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004835190	0	34	-1.0	-49.16	300.88	4.25	-44.91
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C	REAL250004835191	0	34	-1.0	-48.98	302.23	4.19	-44.79
CCC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1C	REAL250004835192	0	30	-1.0	-46.43	270.44	2.73	-43.70
CC=C(CC)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1C	REAL250004835193	0	37	-1.0	-50.55	321.83	4.79	-45.76
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1C	REAL250004835194	0	37	-1.0	-49.22	323.61	4.96	-44.26
CCC(C)=CC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1C	REAL250004835195	0	37	-1.0	-48.55	321.58	4.75	-43.80
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1C	REAL250004835196	0	37	-1.0	-47.63	319.63	4.33	-43.30
CCC1CC1C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1C	REAL250004835197	0	37	-1.0	-49.20	323.73	4.95	-44.25
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)CCCC#N	REAL250004835198	0	34	-1.0	-50.71	312.81	4.01	-46.70
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)CC1CC1C	REAL250004835199	0	37	-1.0	-47.64	322.75	4.94	-42.70
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004835200	0	35	-1.0	-49.37	313.41	4.98	-44.39
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004835201	0	31	-1.0	-46.37	287.60	3.56	-42.81
CCCC=CC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1C	REAL250004835202	0	37	-1.0	-49.03	326.59	4.88	-44.15
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)C(C)CF	REAL250004835203	0	33	-1.0	-42.42	296.76	3.50	-38.92
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004835204	0	32	-1.0	-43.58	300.48	4.01	-39.57
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004835205	0	32	-1.0	-55.56	297.76	3.78	-51.78
C=C(C)CCC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1C	REAL250004835206	0	37	-1.0	-46.72	326.36	4.72	-42.00
CC(C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1C)=C1CC1	REAL250004835207	0	35	-1.0	-51.02	313.88	5.14	-45.88
CCC(F)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1C	REAL250004835208	0	33	-1.0	-46.11	298.40	3.54	-42.57
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)C1CC1F	REAL250004835209	0	31	-1.0	-52.43	287.17	3.57	-48.86
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004835210	0	35	-1.0	-49.56	316.01	4.92	-44.64
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004835211	0	34	-1.0	-49.16	300.88	4.25	-44.91
CO[C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1C	REAL250004835212	0	34	-1.0	-50.13	301.94	2.77	-47.36
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)C1[C@H](C)[C@@H]1C	REAL250004835213	0	37	-1.0	-49.90	321.70	4.84	-45.06
C#CCOCC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1C	REAL250004835214	0	33	-1.0	-51.81	310.80	3.48	-48.33
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1C	REAL250004835215	0	33	-1.0	-50.04	303.71	4.64	-45.40
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2)C(C)=C1	REAL250004835216	0	35	-1.0	-49.78	302.23	2.65	-47.13
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C)C(C)=C1	REAL250004835217	0	40	-1.0	-47.95	329.94	3.25	-44.70
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC2)C(C)=C1	REAL250004835218	0	38	-1.0	-49.73	318.44	3.16	-46.57
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C=C(C)C)C(C)=C1	REAL250004835219	0	38	-1.0	-50.29	321.41	3.18	-47.11
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2C)C(C)=C1	REAL250004835220	0	38	-1.0	-50.36	323.61	3.33	-47.03
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CC)C(C)=C1	REAL250004835221	0	40	-1.0	-48.89	330.38	3.18	-45.71
CCOC1=CC=C(S(=O)(=O)[N-]C(C)=O)C(C)=C1	REAL250004835222	0	31	-1.0	-47.66	271.40	1.06	-46.60
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C)C(C)=C1	REAL250004835223	0	40	-1.0	-49.17	332.14	3.07	-46.10
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C)C(C)=C1	REAL250004835224	0	37	-1.0	-48.40	312.26	2.54	-45.86
CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(OCC)C=C1C	REAL250004835225	0	40	-1.0	-48.24	334.71	3.41	-44.83
CCCC(=O)[N-]S(=O)(=O)C1=CC=C(OCC)C=C1C	REAL250004835226	0	37	-1.0	-48.15	313.21	2.63	-45.52
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC2)C(C)=C1	REAL250004835227	0	38	-1.0	-48.75	322.65	3.40	-45.35
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=C(OCC)C=C1C	REAL250004835228	0	38	-1.0	-47.80	326.02	3.19	-44.61
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(OCC)C=C1C	REAL250004835229	0	38	-1.0	-50.48	326.39	3.24	-47.24
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OCC)C=C1C	REAL250004835230	0	38	-1.0	-51.47	322.15	3.24	-48.23
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC2)C(C)=C1	REAL250004835231	0	38	-1.0	-50.28	321.93	3.33	-46.95
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C(C)=C1	REAL250004835232	0	38	-1.0	-50.42	323.61	3.33	-47.09
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)C(C)=C1	REAL250004835233	0	38	-1.0	-50.35	323.61	3.32	-47.03
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)CC)C(C)=C1	REAL250004835234	0	34	-1.0	-47.85	291.71	1.88	-45.97
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C(C)=C1	REAL250004835235	0	38	-1.0	-50.42	323.61	3.33	-47.09
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=CC=CO2)C(F)=C1	REAL250004835236	0	31	-1.0	-57.13	295.02	3.11	-54.02
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC2)C(F)=C1	REAL250004835237	0	31	-1.0	-53.97	285.49	3.59	-50.38
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC(C)C)C(F)=C1	REAL250004835238	0	36	-1.0	-52.07	313.19	4.13	-47.94
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=COC=C2)C(F)=C1	REAL250004835239	0	31	-1.0	-57.55	295.34	3.10	-54.45
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CCC2)C(F)=C1	REAL250004835240	0	34	-1.0	-54.02	301.70	4.09	-49.93
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CCCC2)C(F)=C1	REAL250004835241	0	37	-1.0	-54.08	318.03	4.67	-49.41
CCOCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1F	REAL250004835242	0	34	-1.0	-55.12	309.54	3.02	-52.10
CC(C)=CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1F	REAL250004835243	0	34	-1.0	-54.74	304.45	4.06	-50.68
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC2C)C(F)=C1	REAL250004835244	0	34	-1.0	-54.69	306.86	4.26	-50.43
CSCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1F	REAL250004835245	0	31	-1.0	-53.36	298.03	3.23	-50.13
CCC(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1F	REAL250004835246	0	36	-1.0	-53.24	313.64	4.10	-49.14
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)(C)C)C(F)=C1	REAL250004835247	0	36	-1.0	-53.50	315.40	4.01	-49.49
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)C)C(F)=C1	REAL250004835248	0	33	-1.0	-52.59	295.51	3.47	-49.12
CCCCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1F	REAL250004835249	0	36	-1.0	-52.51	317.96	4.35	-48.16
CCCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1F	REAL250004835250	0	33	-1.0	-52.31	296.46	3.57	-48.74
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC2CC2)C(F)=C1	REAL250004835251	0	34	-1.0	-52.87	305.90	4.34	-48.53
COC(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1F	REAL250004835252	0	34	-1.0	-55.41	307.91	2.77	-52.64
COC(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1F	REAL250004835253	0	34	-1.0	-55.41	307.91	2.77	-52.64
CCC=C(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1F	REAL250004835254	0	37	-1.0	-55.99	325.97	5.00	-50.99
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=COC=N2)C(F)=C1	REAL250004835255	0	30	-1.0	-58.07	289.85	-0.38	-58.45
C=CCCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1F	REAL250004835256	0	34	-1.0	-52.12	309.28	4.13	-47.99
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CCC2CC2)C(F)=C1	REAL250004835257	0	37	-1.0	-52.51	328.08	5.13	-47.38
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC=CC2)C(F)=C1	REAL250004835258	0	35	-1.0	-53.41	310.50	4.57	-48.84
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC2CCC2)C(F)=C1	REAL250004835259	0	37	-1.0	-53.30	322.87	4.87	-48.43
CCC=CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1F	REAL250004835260	0	34	-1.0	-54.95	309.64	4.18	-50.77
CCC1(C(=O)[N-]S(=O)(=O)CC2=CC=C(C)C=C2F)CC1	REAL250004835261	0	37	-1.0	-55.88	327.81	4.78	-51.10
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=COCC2)C(F)=C1	REAL250004835262	0	33	-1.0	-55.04	302.72	2.66	-52.38
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)C2CC2)C(F)=C1	REAL250004835263	0	37	-1.0	-53.81	324.82	4.90	-48.91
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(C)CCC2)C(F)=C1	REAL250004835264	0	37	-1.0	-55.19	320.87	4.66	-50.53
C=CCCCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1F	REAL250004835265	0	37	-1.0	-52.41	330.77	4.91	-47.50
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=CCCC2)C(F)=C1	REAL250004835266	0	35	-1.0	-56.75	313.01	4.71	-52.04
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C=C2CCC2)C(F)=C1	REAL250004835267	0	35	-1.0	-56.51	314.14	4.79	-51.72
CC=C(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1F	REAL250004835268	0	34	-1.0	-56.11	305.40	4.18	-51.93
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC(C)C2)C(F)=C1	REAL250004835269	0	37	-1.0	-53.93	321.43	4.68	-49.25
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(C)CC2)C(F)=C1	REAL250004835270	0	34	-1.0	-54.71	305.18	4.27	-50.44
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)C(F)=C1	REAL250004835271	0	37	-1.0	-54.02	322.09	4.74	-49.28
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC2(C)C)C(F)=C1	REAL250004835272	0	37	-1.0	-54.01	322.09	4.74	-49.27
C#CCCCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1F	REAL250004835273	0	35	-1.0	-53.98	323.75	4.87	-49.11
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC2(C)CC2)C(F)=C1	REAL250004835274	0	37	-1.0	-52.63	325.90	4.82	-47.81
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C(F)=C1	REAL250004835275	0	34	-1.0	-54.65	306.85	4.26	-50.39
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)C(F)=C1	REAL250004835276	0	34	-1.0	-54.68	306.86	4.26	-50.42
CCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1F	REAL250004835277	0	30	-1.0	-51.94	274.97	2.80	-49.14
CC=C(CC)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1F	REAL250004835278	0	37	-1.0	-56.41	326.38	4.87	-51.54
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1F	REAL250004835279	0	37	-1.0	-54.88	328.27	5.03	-49.85
CCC(C)=CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1F	REAL250004835280	0	37	-1.0	-54.42	326.13	4.83	-49.59
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1F	REAL250004835281	0	37	-1.0	-53.25	324.16	4.41	-48.84
CCC1CC1C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1F	REAL250004835282	0	37	-1.0	-54.92	328.26	5.02	-49.90
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CCCC#N)C(F)=C1	REAL250004835283	0	34	-1.0	-55.94	317.34	4.08	-51.86
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC2CC2C)C(F)=C1	REAL250004835284	0	37	-1.0	-53.29	327.27	5.01	-48.28
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC23CC3)C(F)=C1	REAL250004835285	0	35	-1.0	-55.13	317.93	5.06	-50.07
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(F)CC2)C(F)=C1	REAL250004835286	0	31	-1.0	-52.27	292.15	3.65	-48.62
CCCC=CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1F	REAL250004835287	0	37	-1.0	-54.75	331.14	4.96	-49.79
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)CF)C(F)=C1	REAL250004835288	0	33	-1.0	-47.74	301.31	3.58	-44.16
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)C(F)=C1	REAL250004835289	0	32	-1.0	-48.88	305.98	4.06	-44.82
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)C(F)=C1	REAL250004835290	0	32	-1.0	-61.05	302.46	3.85	-57.20
C=C(C)CCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1F	REAL250004835291	0	37	-1.0	-52.31	330.92	4.80	-47.51
CC(C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1F)=C1CC1	REAL250004835292	0	35	-1.0	-56.59	319.86	5.15	-51.44
CCC(F)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1F	REAL250004835293	0	33	-1.0	-51.66	302.93	3.62	-48.04
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC2F)C(F)=C1	REAL250004835294	0	31	-1.0	-57.99	291.69	3.65	-54.34
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C=CC2CC2)C(F)=C1	REAL250004835295	0	35	-1.0	-55.22	320.53	4.99	-50.23
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C(F)=C1	REAL250004835296	0	34	-1.0	-54.65	306.85	4.26	-50.39
CO[C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1F	REAL250004835297	0	34	-1.0	-55.41	307.91	2.78	-52.63
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)C(F)=C1	REAL250004835298	0	37	-1.0	-55.71	326.36	4.90	-50.81
C#CCOCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1F	REAL250004835299	0	33	-1.0	-57.09	315.33	3.56	-53.53
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1F	REAL250004835300	0	33	-1.0	-55.71	308.35	4.71	-51.00
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1CCOCC1	REAL250004835301	0	34	-1.0	-54.67	296.46	0.38	-54.29
O=C(CC1CCCCC1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835302	0	39	-1.0	-54.47	323.08	3.48	-50.99
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1CC2CCC1C2	REAL250004835303	0	37	-1.0	-56.54	309.05	3.08	-53.46
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1=CC=C(F)C=C1	REAL250004835304	0	30	-1.0	-53.01	287.26	2.72	-50.29
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1=CC=CN=C1	REAL250004835305	0	29	-1.0	-55.72	275.84	0.88	-54.84
O=C(CC1=CC=CS1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835306	0	30	-1.0	-53.55	293.47	2.34	-51.21
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1=CC=CO1	REAL250004835307	0	27	-1.0	-58.23	263.28	0.55	-57.68
CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)SC=C1	REAL250004835308	0	30	-1.0	-56.62	288.95	2.21	-54.41
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)S1	REAL250004835309	0	30	-1.0	-57.85	293.85	2.37	-55.48
O=C(C=CC1=CC=CO1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835310	0	31	-1.0	-57.82	295.81	1.93	-55.89
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1=CC=CC=C1F	REAL250004835311	0	30	-1.0	-62.97	285.42	2.70	-60.27
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1=CC=CC=C1	REAL250004835312	0	30	-1.0	-58.95	280.87	2.65	-56.30
CC(C)CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835313	0	32	-1.0	-53.13	281.45	1.58	-51.55
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1CCCCC1	REAL250004835314	0	36	-1.0	-55.17	305.41	2.80	-52.37
CCCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835315	0	35	-1.0	-53.40	307.72	2.57	-50.83
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1=CSC=C1	REAL250004835316	0	27	-1.0	-57.90	272.03	1.52	-56.38
CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C=CO1	REAL250004835317	0	30	-1.0	-57.24	281.61	1.31	-55.93
O=C(CC1C=CCC1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835318	0	34	-1.0	-55.75	298.59	2.75	-53.00
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1=COC=C1	REAL250004835319	0	27	-1.0	-58.73	263.60	0.55	-58.18
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1CCC1	REAL250004835320	0	30	-1.0	-55.07	269.96	1.53	-53.54
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1CCCC1	REAL250004835321	0	33	-1.0	-54.91	287.01	2.13	-52.78
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835322	0	33	-1.0	-57.76	296.89	3.27	-54.49
O=C(CCC1CCCC1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835323	0	39	-1.0	-53.90	328.94	3.63	-50.27
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1=CC=CC(F)=C1	REAL250004835324	0	30	-1.0	-56.83	287.28	2.71	-54.12
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1=CC=CS1	REAL250004835325	0	27	-1.0	-57.02	272.05	1.57	-55.45
CC(C)(C)CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835326	0	35	-1.0	-51.96	296.42	2.04	-49.92
CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C=NN1C	REAL250004835327	0	33	-1.0	-57.86	300.81	0.79	-57.07
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)=N1	REAL250004835328	0	32	-1.0	-62.32	298.31	1.36	-60.96
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)=C1	REAL250004835329	0	33	-1.0	-59.68	302.27	3.31	-56.37
CCOCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835330	0	30	-1.0	-56.19	277.81	0.47	-55.72
CC(C)=CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835331	0	30	-1.0	-55.66	272.92	1.51	-54.15
CC(C)CCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835332	0	35	-1.0	-53.68	303.79	2.31	-51.37
CN1C=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C=N1	REAL250004835333	0	30	-1.0	-57.27	285.27	0.34	-56.93
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1CC=CCC1	REAL250004835334	0	34	-1.0	-54.59	297.24	2.68	-51.91
CC1=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)=C(C)O1	REAL250004835335	0	33	-1.0	-57.66	303.51	2.13	-55.53
N#CCSCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835336	0	28	-1.0	-56.29	287.11	1.31	-54.98
CN1C=CC=C1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835337	0	31	-1.0	-59.21	284.94	2.50	-56.71
COC(=O)NCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835338	0	31	-1.0	-49.85	292.73	-2.66	-52.51
CSC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835339	0	30	-1.0	-55.78	284.74	1.25	-54.53
CCSCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835340	0	33	-1.0	-51.44	309.43	2.37	-49.07
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)O1	REAL250004835341	0	33	-1.0	-58.61	306.68	2.16	-56.45
CCC1=NNC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)=C1	REAL250004835342	0	33	-1.0	-52.39	305.38	0.27	-52.12
O=C(CCC1CCCO1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835343	0	37	-1.0	-55.49	321.15	1.34	-54.15
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1COCCO1	REAL250004835344	0	32	-1.0	-55.44	288.35	-0.47	-55.91
CC(F)(F)CCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835345	0	32	-1.0	-51.79	297.34	1.93	-49.86
COCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835346	0	33	-1.0	-55.13	298.40	0.08	-55.05
CCOC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835347	0	33	-1.0	-56.90	298.03	1.17	-55.73
CCOCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835348	0	36	-1.0	-55.08	320.26	1.05	-54.03
CC(C)OCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835349	0	36	-1.0	-51.89	319.03	1.03	-50.86
CC1=CNC=C1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835350	0	31	-1.0	-63.43	286.22	1.10	-62.33
O=C(COCC1CC1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835351	0	34	-1.0	-56.70	309.47	2.05	-54.65
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C=C1	REAL250004835352	0	33	-1.0	-59.06	302.26	3.32	-55.74
O=C(CC1CCCC1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835353	0	36	-1.0	-54.44	306.43	2.84	-51.60
O=C(CC1=CSC=C1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835354	0	30	-1.0	-53.09	293.22	2.18	-50.91
CC1CC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835355	0	30	-1.0	-55.70	275.12	1.71	-53.99
CCCCC(CC)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835356	0	41	-1.0	-53.71	341.04	4.33	-49.38
CCC(CC)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835357	0	35	-1.0	-53.43	297.76	2.83	-50.60
CCCCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835358	0	38	-1.0	-53.27	329.22	3.36	-49.91
CC(=O)NCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835359	0	33	-1.0	-60.71	304.04	-1.44	-62.15
O=C(CC1CCCO1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835360	0	34	-1.0	-59.56	299.33	1.26	-58.30
CCOC1CC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835361	0	34	-1.0	-53.42	309.31	0.93	-52.49
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835362	0	31	-1.0	-49.75	287.26	1.24	-48.51
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835363	0	33	-1.0	-51.98	302.45	-1.23	-53.21
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)O1	REAL250004835364	0	30	-1.0	-58.85	285.20	1.38	-57.47
C=CCSCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835365	0	31	-1.0	-54.65	300.57	2.13	-52.52
CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)OC=C1	REAL250004835366	0	30	-1.0	-58.41	281.17	1.20	-57.21
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)N1C	REAL250004835367	0	34	-1.0	-59.77	305.09	3.00	-56.77
O=C(CCC1=CC=CO1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835368	0	33	-1.0	-53.64	305.39	2.15	-51.49
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835369	0	32	-1.0	-53.15	301.97	1.41	-51.74
O=C(COC1CCCC1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835370	0	37	-1.0	-57.09	322.49	2.54	-54.55
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835371	0	36	-1.0	-51.66	322.75	-0.42	-52.08
O=C(CCN1C=CC=N1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835372	0	33	-1.0	-53.05	305.64	1.20	-51.85
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835373	0	33	-1.0	-62.19	301.09	0.33	-61.86
CC(C)SCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835374	0	33	-1.0	-55.15	306.03	2.20	-52.95
CSCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835375	0	27	-1.0	-54.56	266.29	0.68	-53.88
CCC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835376	0	32	-1.0	-54.19	281.90	1.55	-52.64
CSCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835377	0	30	-1.0	-51.40	287.96	1.49	-49.91
CC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835378	0	32	-1.0	-54.54	283.66	1.45	-53.09
CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835379	0	32	-1.0	-53.53	286.23	1.79	-51.74
CCCCCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835380	0	41	-1.0	-53.29	350.72	4.14	-49.15
O=C(CC1CC1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835381	0	30	-1.0	-53.97	274.16	1.78	-52.19
CCCSCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835382	0	33	-1.0	-54.47	309.26	2.37	-52.10
CC(=CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1)C1CC1	REAL250004835383	0	34	-1.0	-55.97	300.20	2.94	-53.03
O=C(C=C1CCCC1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835384	0	34	-1.0	-57.54	298.66	2.82	-54.72
COC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835385	0	30	-1.0	-56.38	275.94	0.26	-56.12
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)=C1	REAL250004835386	0	33	-1.0	-54.14	301.74	1.38	-52.76
CCOC(CC)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835387	0	36	-1.0	-56.06	319.36	1.99	-54.07
CCCC(C)=CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835388	0	36	-1.0	-55.45	315.74	3.05	-52.40
CS(=O)(=O)CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835389	0	29	-1.0	-69.04	284.76	-2.65	-71.69
CC(OCC1CC1)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835390	0	37	-1.0	-57.25	329.46	2.78	-54.47
COC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835391	0	30	-1.0	-56.38	275.94	0.26	-56.12
CC(CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1)C1CC1	REAL250004835392	0	36	-1.0	-53.38	311.12	3.03	-50.35
CC(C)OCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835393	0	33	-1.0	-56.50	298.08	1.21	-55.29
C=CCCOCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835394	0	34	-1.0	-55.75	312.12	1.83	-53.92
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1CNC(=O)C1	REAL250004835395	0	31	-1.0	-51.55	283.77	-2.17	-53.72
CCCOCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835396	0	33	-1.0	-56.09	299.30	1.27	-54.82
COCCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835397	0	36	-1.0	-52.95	319.90	0.86	-52.09
C=CCCOC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835398	0	37	-1.0	-56.36	332.34	2.53	-53.83
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)S1	REAL250004835399	0	29	-1.0	-55.95	288.95	0.42	-55.53
CCC(OC)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835400	0	33	-1.0	-55.21	297.19	1.08	-54.13
CN1N=CC=C1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835401	0	30	-1.0	-53.20	279.79	0.81	-52.39
CN1C=C(CC(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C=N1	REAL250004835402	0	33	-1.0	-56.72	306.06	1.02	-55.70
CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835403	0	35	-1.0	-55.39	297.89	1.94	-53.45
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1CCCCCC1	REAL250004835404	0	39	-1.0	-55.10	316.47	3.29	-51.81
COC(C)CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835405	0	33	-1.0	-55.56	296.04	0.79	-54.77
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CCOCC1	REAL250004835406	0	37	-1.0	-53.87	310.25	0.75	-53.12
CCCC(C)CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835407	0	38	-1.0	-53.16	321.18	3.00	-50.16
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835408	0	41	-1.0	-53.25	338.33	3.51	-49.74
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1CCCOC1	REAL250004835409	0	34	-1.0	-52.69	296.42	0.40	-52.29
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1=CSC=N1	REAL250004835410	0	26	-1.0	-60.71	266.57	-0.53	-61.24
CCC=C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835411	0	33	-1.0	-57.05	293.63	2.36	-54.69
CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)N=CO1	REAL250004835412	0	29	-1.0	-59.24	276.10	-2.15	-61.39
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CCCC1	REAL250004835413	0	36	-1.0	-56.18	305.61	2.64	-53.54
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1=COC=N1	REAL250004835414	0	26	-1.0	-59.11	258.12	-2.93	-62.04
O=C(CC1=CCCCC1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835415	0	37	-1.0	-54.82	319.13	3.45	-51.37
CC(C)(C)CCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835416	0	41	-1.0	-53.79	341.46	3.48	-50.31
CCC(CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1)C(C)C	REAL250004835417	0	41	-1.0	-54.58	330.77	3.18	-51.40
COCC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835418	0	33	-1.0	-51.86	296.61	0.01	-51.85
C=CCOCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835419	0	31	-1.0	-56.40	290.71	1.04	-55.36
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835420	0	33	-1.0	-58.42	303.40	0.92	-57.50
CCN1C=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C=N1	REAL250004835421	0	33	-1.0	-57.27	306.79	1.22	-56.05
CCCCOCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835422	0	36	-1.0	-55.88	320.80	2.05	-53.83
O=C(CC1CCOCC1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835423	0	37	-1.0	-53.04	314.14	1.08	-51.96
CSCC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835424	0	33	-1.0	-51.85	306.38	2.04	-49.81
C=CCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835425	0	30	-1.0	-53.22	277.54	1.57	-51.65
CC1CCCC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1	REAL250004835426	0	39	-1.0	-55.42	326.24	3.40	-52.02
O=C(CCC1CC1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835427	0	33	-1.0	-53.62	296.34	2.58	-51.04
CC(C)C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835428	0	35	-1.0	-53.60	297.80	2.07	-51.53
CC(C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1)C(C)(C)C	REAL250004835429	0	38	-1.0	-52.73	309.69	2.39	-50.34
COC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835430	0	33	-1.0	-57.82	289.68	0.66	-57.16
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1CC2CCC1O2	REAL250004835431	0	35	-1.0	-51.95	296.57	0.54	-51.41
CCCC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835432	0	35	-1.0	-54.48	303.40	2.30	-52.18
CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)N=NN1C	REAL250004835433	0	32	-1.0	-60.05	295.88	-0.70	-60.75
CC(C)(C)CCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835434	0	38	-1.0	-53.92	319.96	2.70	-51.22
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1CC=CC1	REAL250004835435	0	31	-1.0	-54.52	278.76	2.02	-52.50
CCC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)N=CO1	REAL250004835436	0	32	-1.0	-59.61	297.59	-1.37	-60.98
O=C(CC1CCOC1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835437	0	34	-1.0	-53.55	297.44	0.28	-53.27
CC1CCC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CC1	REAL250004835438	0	39	-1.0	-55.56	319.71	3.21	-52.35
CC(C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1)C1=CC=CO1	REAL250004835439	0	33	-1.0	-57.17	304.08	2.44	-54.73
O=C(CC1CCC1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835440	0	33	-1.0	-54.35	291.13	2.31	-52.04
CCC(C)(C)CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835441	0	38	-1.0	-52.12	310.65	2.53	-49.59
CCC=CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835442	0	30	-1.0	-55.93	277.90	1.62	-54.31
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835443	0	32	-1.0	-54.96	292.06	1.50	-53.46
CC(C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1)C1CCCC1	REAL250004835444	0	39	-1.0	-55.34	323.44	3.34	-52.00
CCC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CC1	REAL250004835445	0	33	-1.0	-56.99	296.07	2.22	-54.77
CC1=CSC=C1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835446	0	30	-1.0	-56.84	288.92	2.15	-54.69
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)O1	REAL250004835447	0	33	-1.0	-59.33	303.09	2.02	-57.31
O=C(CCC1CCC1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835448	0	36	-1.0	-53.82	312.96	3.09	-50.73
C=CCOCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835449	0	37	-1.0	-55.27	333.16	1.62	-53.65
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1=COCC1	REAL250004835450	0	29	-1.0	-56.22	270.98	0.11	-56.11
O=C(CCC(F)(F)F)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835451	0	29	-1.0	-48.30	282.86	1.41	-46.89
CC(C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1)C1CC1	REAL250004835452	0	33	-1.0	-53.85	293.72	2.37	-51.48
O=C(CCC1=COC=C1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835453	0	33	-1.0	-54.71	305.38	1.99	-52.72
CC(C)CC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835454	0	41	-1.0	-54.12	331.34	3.30	-50.82
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835455	0	32	-1.0	-60.93	292.74	1.37	-59.56
CCC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CCC1	REAL250004835456	0	36	-1.0	-57.05	306.97	2.55	-54.50
CC1(C)C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1(C)C	REAL250004835457	0	39	-1.0	-55.72	323.16	3.16	-52.56
CCOCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835458	0	33	-1.0	-51.54	298.76	0.29	-51.25
O=C(CCC1CCOC1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835459	0	37	-1.0	-54.94	318.68	1.03	-53.91
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CCC1	REAL250004835460	0	33	-1.0	-56.08	288.59	2.05	-54.03
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC=CC(F)=C1	REAL250004835928	0	29	-1.0	-50.03	282.36	3.59	-46.44
CC#CCS(=O)(=O)[N-]C(=O)CC1CCCCC1	REAL250004835929	0	35	-1.0	-50.85	295.79	3.77	-47.08
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1Cl	REAL250004835930	0	29	-1.0	-51.88	289.86	3.95	-47.93
CC#CCS(=O)(=O)[N-]C(=O)COC1=CC=CC(CC)=C1	REAL250004835931	0	36	-1.0	-54.13	327.76	4.76	-49.37
CC#CCS(=O)(=O)[N-]C(=O)COC1=CC=C(C)C=C1	REAL250004835932	0	33	-1.0	-53.76	306.27	3.99	-49.77
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC(F)=C1	REAL250004835933	0	26	-1.0	-47.26	266.39	3.08	-44.18
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1OC	REAL250004835934	0	33	-1.0	-55.30	304.26	2.88	-52.42
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C([N+](=O)[O-])=C1	REAL250004835935	0	31	-1.0	-55.40	297.72	4.12	-51.28
CC#CCS(=O)(=O)[N-]C(=O)CCC1=CC=C(OC)C=C1	REAL250004835936	0	36	-1.0	-50.41	326.85	3.63	-46.78
CC#CCS(=O)(=O)[N-]C(=O)C1=CN(C)C2=CC=CC=C12	REAL250004835937	0	33	-1.0	-64.18	307.70	4.54	-59.64
CC#CCS(=O)(=O)[N-]C(=O)CN1CCSC1=O	REAL250004835938	0	28	-1.0	-57.75	279.83	0.88	-56.87
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)SC(C)=C1	REAL250004835939	0	29	-1.0	-53.94	284.73	3.35	-50.59
CC#CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(CC)C=C1	REAL250004835940	0	36	-1.0	-53.16	328.76	5.48	-47.68
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)C=C1	REAL250004835941	0	32	-1.0	-51.60	297.35	4.20	-47.40
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC=C(OC)C(F)=C1	REAL250004835942	0	33	-1.0	-51.69	311.68	2.90	-48.79
CC#CCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=CC(C)=C1	REAL250004835943	0	36	-1.0	-55.12	323.90	4.58	-50.54
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(F)=C1	REAL250004835944	0	29	-1.0	-51.67	280.26	3.65	-48.02
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(OC)=C1	REAL250004835945	0	33	-1.0	-54.95	303.10	2.97	-51.98
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CC=C1F	REAL250004835946	0	26	-1.0	-54.49	274.85	3.51	-50.98
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(CCCC)C=C1	REAL250004835947	0	38	-1.0	-54.45	339.45	5.94	-48.51
CC#CCS(=O)(=O)[N-]C(=O)CCN1CCSC1=O	REAL250004835948	0	31	-1.0	-56.16	300.85	1.26	-54.90
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)N=C1	REAL250004835949	0	29	-1.0	-49.46	280.67	-0.33	-49.79
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C(C)=O)=CN1C	REAL250004835950	0	32	-1.0	-52.18	300.54	3.25	-48.93
CC#CCS(=O)(=O)[N-]C(=O)C1CC2CCC1C2	REAL250004835951	0	33	-1.0	-52.98	281.96	3.37	-49.61
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1Cl	REAL250004835952	0	26	-1.0	-55.00	266.10	3.41	-51.59
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1	REAL250004835953	0	26	-1.0	-49.46	259.97	3.01	-46.45
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1	REAL250004835954	0	26	-1.0	-49.69	270.29	3.46	-46.23
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC=CS1	REAL250004835955	0	26	-1.0	-50.04	266.17	2.64	-47.40
CC#CCS(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=CS1	REAL250004835956	0	31	-1.0	-50.83	308.45	3.24	-47.59
CC#CCS(=O)(=O)[N-]C(=O)C1=NC2=CC=CC=C2C=C1	REAL250004835957	0	31	-1.0	-59.63	295.68	3.20	-56.43
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)(C)C)C=C1	REAL250004835958	0	38	-1.0	-54.58	329.68	5.26	-49.32
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004835959	0	28	-1.0	-45.77	281.75	3.61	-42.16
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)C=CS1	REAL250004835960	0	26	-1.0	-53.09	261.66	2.50	-50.59
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)S1	REAL250004835961	0	26	-1.0	-54.05	266.56	2.66	-51.39
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1	REAL250004835962	0	26	-1.0	-52.77	270.30	3.45	-49.32
CC#CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CO1	REAL250004835963	0	27	-1.0	-53.90	268.52	2.22	-51.68
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C=C1	REAL250004835964	0	30	-1.0	-53.53	282.98	2.25	-51.28
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1F	REAL250004835965	0	26	-1.0	-59.52	258.12	3.00	-56.52
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(NC(C)=O)C=C1	REAL250004835966	0	33	-1.0	-61.75	309.85	1.84	-59.91
CC#CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1	REAL250004835967	0	32	-1.0	-50.42	297.34	4.33	-46.09
CC#CCS(=O)(=O)[N-]C(=O)CC1=CNC2=CC=CC=C12	REAL250004835968	0	33	-1.0	-56.16	307.86	3.58	-52.58
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)C=C1	REAL250004835969	0	35	-1.0	-54.57	313.72	4.86	-49.71
CC#CCS(=O)(=O)[N-]C(=O)CCC1=CC=C(F)C=C1	REAL250004835970	0	32	-1.0	-48.09	303.76	4.40	-43.69
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C=C1F	REAL250004835971	0	30	-1.0	-57.39	287.52	2.30	-55.09
CC#CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2S1	REAL250004835972	0	29	-1.0	-55.22	291.76	4.28	-50.94
CC#CCS(=O)(=O)[N-]C(=O)C1=CN2C=CC(C)=CC2=N1	REAL250004835973	0	32	-1.0	-62.87	303.57	3.92	-58.95
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC(COC)=C1	REAL250004835974	0	33	-1.0	-57.11	308.63	2.66	-54.45
CC#CCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2S1	REAL250004835975	0	31	-1.0	-52.88	298.90	4.37	-48.51
CC#CCS(=O)(=O)[N-]C(=O)C1=CC2=C(N1)SC=C2	REAL250004835976	0	27	-1.0	-51.91	277.16	1.76	-50.15
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CN1C	REAL250004835977	0	27	-1.0	-52.58	274.70	3.31	-49.27
CC#CCS(=O)(=O)[N-]C(=O)C1C(C=C(C)C)C1(C)C	REAL250004835978	0	39	-1.0	-54.57	332.97	5.04	-49.53
CC#CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC(OC)=C1	REAL250004835979	0	36	-1.0	-51.98	326.85	3.63	-48.35
CC#CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC(C)=C1	REAL250004835980	0	35	-1.0	-50.68	318.75	5.00	-45.68
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=C1	REAL250004835981	0	30	-1.0	-57.55	283.05	2.24	-55.31
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC=C(OC)C=C1	REAL250004835982	0	33	-1.0	-51.40	305.45	2.82	-48.58
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C2OCOC2=C1	REAL250004835983	0	29	-1.0	-53.08	279.59	1.62	-51.46
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1	REAL250004835984	0	27	-1.0	-49.07	274.38	3.34	-45.73
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C	REAL250004835985	0	29	-1.0	-54.16	269.62	3.56	-50.60
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(OC)=CC(OC)=C1	REAL250004835986	0	34	-1.0	-57.08	312.51	1.56	-55.52
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1C	REAL250004835987	0	32	-1.0	-54.41	291.00	4.22	-50.19
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C)=C1	REAL250004835988	0	32	-1.0	-56.33	296.38	4.26	-52.07
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)C=C1	REAL250004835989	0	29	-1.0	-48.04	292.68	4.04	-44.00
CC#CCS(=O)(=O)[N-]C(=O)CCC1CCCC1	REAL250004835990	0	35	-1.0	-50.11	302.55	3.95	-46.16
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(OCC)C=C1	REAL250004835991	0	33	-1.0	-53.54	304.83	3.19	-50.35
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1	REAL250004835992	0	26	-1.0	-53.45	259.98	3.01	-50.44
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=C1	REAL250004835993	0	29	-1.0	-48.16	282.35	3.59	-44.57
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])C(C)=C1	REAL250004835994	0	31	-1.0	-46.18	297.71	4.12	-42.06
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1F	REAL250004835995	0	26	-1.0	-52.73	264.52	3.07	-49.66
CC#CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1OC	REAL250004835996	0	36	-1.0	-54.52	325.67	3.69	-50.83
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)C(C)=C1	REAL250004835997	0	35	-1.0	-52.61	314.37	4.73	-47.88
CC#CCS(=O)(=O)[N-]C(=O)COC1=C(C)C=CC=C1C	REAL250004835998	0	36	-1.0	-55.15	326.61	4.78	-50.37
CC#CCS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CC=CO1	REAL250004835999	0	33	-1.0	-56.41	316.65	-0.01	-56.42
CC#CCS(=O)(=O)[N-]C(=O)C1=CSC2=CC=CC=C12	REAL250004836000	0	29	-1.0	-57.35	287.78	4.18	-53.17
CC#CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1C#N	REAL250004836001	0	31	-1.0	-61.79	306.70	3.93	-57.86
CC#CCS(=O)(=O)[N-]C(=O)CCC1=CC=C(C)C=C1C	REAL250004836002	0	38	-1.0	-50.63	334.09	5.47	-45.16
CC#CCS(=O)(=O)[N-]C(=O)CCC1=C(C)N(C)N=C1C	REAL250004836003	0	38	-1.0	-52.76	338.21	3.06	-49.70
CC#CCS(=O)(=O)[N-]C(=O)CC1=C(C)N(C)N=C1C	REAL250004836004	0	35	-1.0	-55.11	317.84	2.31	-52.80
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=C1	REAL250004836005	0	29	-1.0	-54.20	273.52	1.08	-53.12
CC#CCS(=O)(=O)[N-]C(=O)CCN1N=C(C)C=C1C	REAL250004836006	0	35	-1.0	-50.68	320.89	2.58	-48.10
CC#CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1Cl	REAL250004836007	0	32	-1.0	-51.99	310.03	4.70	-47.29
CC#CCS(=O)(=O)[N-]C(=O)C(C)NC(=O)C(C)(C)C	REAL250004836008	0	38	-1.0	-48.40	333.90	1.11	-47.29
CC#CCS(=O)(=O)[N-]C(=O)CCNC(=O)C(C)(C)C	REAL250004836009	0	38	-1.0	-56.60	335.47	0.91	-55.69
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(CCC)=NN1	REAL250004836010	0	32	-1.0	-48.73	299.58	1.34	-47.39
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(SC)=CC=C1C	REAL250004836011	0	33	-1.0	-54.60	309.76	4.57	-50.03
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=N1	REAL250004836012	0	28	-1.0	-58.38	271.01	1.65	-56.73
CC#CCS(=O)(=O)[N-]C(=O)C1=C2N=CC=CN2N=C1	REAL250004836013	0	28	-1.0	-67.53	277.27	1.78	-65.75
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C(OC)=C1	REAL250004836014	0	34	-1.0	-54.84	312.19	2.16	-52.68
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(CC)C=C1	REAL250004836015	0	32	-1.0	-54.84	296.45	4.38	-50.46
CC#CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC(Cl)=C1	REAL250004836016	0	30	-1.0	-51.77	302.61	4.55	-47.22
CC#CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC(OC)=C1	REAL250004836017	0	34	-1.0	-54.57	315.35	3.33	-51.24
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1C	REAL250004836018	0	32	-1.0	-54.21	291.00	4.24	-49.97
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1F	REAL250004836019	0	29	-1.0	-54.36	281.37	3.56	-50.80
CC#CCS(=O)(=O)[N-]C(=O)COC1=CC=CC=C1C	REAL250004836020	0	33	-1.0	-54.07	304.94	4.03	-50.04
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1	REAL250004836021	0	29	-1.0	-55.89	274.98	3.60	-52.29
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C)=C1	REAL250004836022	0	32	-1.0	-56.61	291.94	4.14	-52.47
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC([N+](=O)[O-])=C1C	REAL250004836023	0	31	-1.0	-51.33	291.81	4.06	-47.27
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1[N+](=O)[O-]	REAL250004836024	0	31	-1.0	-60.58	296.63	3.86	-56.72
CC#CCS(=O)(=O)[N-]C(=O)CSC1=CC=NC=C1	REAL250004836025	0	29	-1.0	-49.38	289.59	2.22	-47.16
CC#CCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=CC=C1	REAL250004836026	0	33	-1.0	-54.75	302.73	3.88	-50.87
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC=CC(OC)=C1	REAL250004836027	0	33	-1.0	-53.44	305.46	2.82	-50.62
CC#CCS(=O)(=O)[N-]C(=O)CCC1CCCCC1	REAL250004836028	0	38	-1.0	-50.06	318.13	4.50	-45.56
CC#CCS(=O)(=O)[N-]C(=O)C1=CSC2=C1CCCC2	REAL250004836029	0	33	-1.0	-56.08	304.35	4.40	-51.68
CC#CCS(=O)(=O)[N-]C(=O)CCCC1=CC=CS1	REAL250004836030	0	32	-1.0	-51.13	309.07	4.20	-46.93
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(CC)S1	REAL250004836031	0	32	-1.0	-54.67	306.39	4.00	-50.67
CC#CCS(=O)(=O)[N-]C(=O)CSC1=CC=C(C)C=C1	REAL250004836032	0	33	-1.0	-51.14	315.87	4.67	-46.47
CC#CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2OC1	REAL250004836033	0	32	-1.0	-54.16	299.34	3.44	-50.72
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(CC)=C(C)S1	REAL250004836034	0	32	-1.0	-55.04	305.40	3.94	-51.10
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C)S1	REAL250004836035	0	28	-1.0	-52.12	278.67	1.29	-50.83
CC#CCS(=O)(=O)[N-]C(=O)CCN1C(=O)CCC1=O	REAL250004836036	0	32	-1.0	-60.47	302.69	0.98	-59.49
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)S1	REAL250004836037	0	28	-1.0	-51.09	289.30	2.49	-48.60
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1F	REAL250004836038	0	26	-1.0	-52.90	274.84	3.52	-49.38
CC#CCS(=O)(=O)[N-]C(=O)C1CCCN(C(N)=O)C1	REAL250004836039	0	35	-1.0	-57.37	305.80	-0.68	-58.05
CC#CCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=C(F)C=C1	REAL250004836040	0	33	-1.0	-51.34	308.90	3.97	-47.37
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=C1	REAL250004836041	0	29	-1.0	-53.93	276.21	2.43	-51.50
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC=C([N+](=O)[O-])C=C1	REAL250004836042	0	31	-1.0	-47.55	304.17	4.19	-43.36
CC#CCS(=O)(=O)[N-]C(=O)COC1=CC=C(OC)C=C1	REAL250004836043	0	34	-1.0	-53.23	314.36	2.60	-50.63
CC#CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1C	REAL250004836044	0	33	-1.0	-53.92	303.41	4.56	-49.36
CC#CCS(=O)(=O)[N-]C(=O)COC1=CC=CC(C)=C1	REAL250004836045	0	33	-1.0	-54.24	306.27	3.99	-50.25
CC#CCS(=O)(=O)[N-]C(=O)COC1=CC(C)=CC(C)=C1	REAL250004836046	0	36	-1.0	-54.49	327.68	4.65	-49.84
CC#CCS(=O)(=O)[N-]C(=O)COC1=CC=CC=C1OC	REAL250004836047	0	34	-1.0	-59.37	314.11	3.07	-56.30
CC#CCS(=O)(=O)[N-]C(=O)COC1=CC=C(C)C(C)=C1	REAL250004836048	0	36	-1.0	-54.56	323.26	4.53	-50.03
CC#CCS(=O)(=O)[N-]C(=O)CCOC1=CC=C(C)C=C1	REAL250004836049	0	36	-1.0	-49.51	327.22	3.83	-45.68
CC#CCS(=O)(=O)[N-]C(=O)COC1=CC=C(CC)C=C1	REAL250004836050	0	36	-1.0	-53.42	327.75	4.76	-48.66
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(CSC)C=C1	REAL250004836052	0	33	-1.0	-55.05	319.69	4.83	-50.22
CC#CCS(=O)(=O)[N-]C(=O)COC1=CC=C(F)C=C1	REAL250004836053	0	30	-1.0	-50.64	291.27	3.37	-47.27
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)S1	REAL250004836054	0	23	-1.0	-48.59	261.77	2.49	-46.10
CC#CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC(C)=C1	REAL250004836055	0	33	-1.0	-53.59	307.28	4.70	-48.89
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)N(C(C)C)C(C)=C1	REAL250004836056	0	39	-1.0	-60.57	329.95	4.56	-56.01
CC#CCS(=O)(=O)[N-]C(=O)C1CCN(C(C)=O)CC1	REAL250004836057	0	36	-1.0	-56.24	312.42	1.87	-54.37
CC#CCS(=O)(=O)[N-]C(=O)C1=CN2C(=N1)C=CC=C2C	REAL250004836058	0	32	-1.0	-63.49	302.88	3.76	-59.73
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1C	REAL250004836059	0	32	-1.0	-51.63	292.70	4.01	-47.62
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC(NC(N)=O)=C1	REAL250004836060	0	32	-1.0	-70.86	302.59	-0.97	-71.83
CC#CCS(=O)(=O)[N-]C(=O)CN1C=CC=CC1=O	REAL250004836061	0	29	-1.0	-60.51	280.12	2.15	-58.36
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=C1	REAL250004836062	0	33	-1.0	-56.61	299.13	4.85	-51.76
CC#CCS(=O)(=O)[N-]C(=O)CCC1=C(C)ON=C1C	REAL250004836063	0	34	-1.0	-48.70	314.47	3.09	-45.61
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(COC)C=C1	REAL250004836064	0	33	-1.0	-55.01	308.63	2.67	-52.34
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)C=C1	REAL250004836065	0	30	-1.0	-56.22	288.05	-0.27	-56.49
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC=C2CCCC2=C1	REAL250004836066	0	36	-1.0	-52.94	321.46	5.43	-47.51
CC#CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1F	REAL250004836067	0	32	-1.0	-53.25	302.91	4.36	-48.89
CC#CCS(=O)(=O)[N-]C(=O)COC1=CC=C(C)C=C1C	REAL250004836068	0	36	-1.0	-53.89	326.35	4.70	-49.19
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(CCC)=C(C)S1	REAL250004836069	0	35	-1.0	-54.86	326.90	4.70	-50.16
CC#CCS(=O)(=O)[N-]C(=O)C1CCCC2=CC=CC=C21	REAL250004836070	0	36	-1.0	-52.75	309.96	5.73	-47.02
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC(C)C)C=C1	REAL250004836071	0	36	-1.0	-53.25	322.74	3.81	-49.44
CC#CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2O1	REAL250004836072	0	29	-1.0	-55.11	283.05	3.22	-51.89
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C2CCCCC2=C1	REAL250004836073	0	36	-1.0	-56.34	316.28	5.43	-50.91
CC#CCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=CC=C1	REAL250004836074	0	35	-1.0	-50.02	310.79	4.73	-45.29
CC#CCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCCC2)S1	REAL250004836075	0	33	-1.0	-55.09	308.37	4.49	-50.60
CC#CCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCC2)S1	REAL250004836076	0	30	-1.0	-55.20	290.64	3.89	-51.31
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)C2=CC=CC=C2O1	REAL250004836077	0	32	-1.0	-56.01	300.80	3.87	-52.14
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)OC)C=C1	REAL250004836078	0	32	-1.0	-50.76	308.32	3.61	-47.15
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC=C(OCC)C=C1	REAL250004836079	0	36	-1.0	-51.15	327.31	3.75	-47.40
CC#CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C)C=C1	REAL250004836080	0	33	-1.0	-53.49	307.27	4.71	-48.78
CC#CCS(=O)(=O)[N-]C(=O)CN1CCCS1(=O)=O	REAL250004836081	0	31	-1.0	-63.25	298.54	-1.65	-64.90
CC#CCS(=O)(=O)[N-]C(=O)CC1=CN2C=CC=CC2=N1	REAL250004836082	0	32	-1.0	-65.76	302.05	4.13	-61.63
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(CC)O1	REAL250004836083	0	29	-1.0	-54.66	279.39	2.45	-52.21
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(N)=O)=C1	REAL250004836084	0	30	-1.0	-65.69	288.07	-0.27	-65.96
CC#CCS(=O)(=O)[N-]C(=O)C1CCN(C)C(=O)C1	REAL250004836085	0	33	-1.0	-51.25	294.65	1.08	-50.17
C=CCOC1=CC=C(C(=O)[N-]S(=O)(=O)CC#CC)C=C1	REAL250004836086	0	34	-1.0	-53.07	317.74	3.77	-49.30
C=CCOC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC#CC	REAL250004836087	0	34	-1.0	-61.80	315.65	4.84	-56.96
CC#CCS(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)C=C1	REAL250004836088	0	29	-1.0	-48.85	278.38	1.72	-47.13
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1COC	REAL250004836089	0	33	-1.0	-53.40	301.44	2.80	-50.60
CC#CCS(=O)(=O)[N-]C(=O)C1=C(CC)N(C)N=C1	REAL250004836090	0	32	-1.0	-54.77	295.85	1.82	-52.95
CC#CCS(=O)(=O)[N-]C(=O)C1=C(CCC)N(C)N=C1	REAL250004836091	0	35	-1.0	-55.31	317.35	2.59	-52.72
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C(C)C)=NN1CC	REAL250004836092	0	38	-1.0	-51.38	336.53	3.81	-47.57
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(CC)=NN1	REAL250004836093	0	29	-1.0	-48.85	278.08	0.57	-48.28
CC#CCS(=O)(=O)[N-]C(=O)CCC1CCCO1	REAL250004836094	0	33	-1.0	-52.03	293.85	1.63	-50.40
CC#CCS(=O)(=O)[N-]C(=O)CN1C=C([N+](=O)[O-])C=N1	REAL250004836095	0	28	-1.0	-51.81	286.33	1.69	-50.12
CC#CCS(=O)(=O)[N-]C(=O)CCC(C)(F)F	REAL250004836096	0	28	-1.0	-48.08	270.05	2.22	-45.86
CC#CCS(=O)(=O)[N-]C(=O)COC1CCCCC1	REAL250004836097	0	36	-1.0	-53.26	312.40	3.42	-49.84
CC#CCS(=O)(=O)[N-]C(=O)CCOCC(F)(F)F	REAL250004836098	0	29	-1.0	-46.34	291.03	1.04	-45.30
CC#CCS(=O)(=O)[N-]C(=O)CCOCC1CCCO1	REAL250004836099	0	37	-1.0	-51.02	328.54	1.03	-49.99
CC#CCS(=O)(=O)[N-]C(=O)CN(C)C(=O)OC	REAL250004836100	0	30	-1.0	-56.36	286.18	0.53	-55.83
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC=C(C(C)=O)C=C1	REAL250004836101	0	34	-1.0	-52.88	316.46	3.92	-48.96
CC#CCS(=O)(=O)[N-]C(=O)CC1=C(C)N=C(C)NC1=O	REAL250004836102	0	34	-1.0	-63.76	314.76	0.77	-62.99
CC#CCS(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)NC1=O	REAL250004836103	0	29	-1.0	-54.66	281.78	-0.69	-55.35
CC#CCS(=O)(=O)[N-]C(=O)C1=NOC2=C1CCCC2	REAL250004836104	0	32	-1.0	-57.77	292.23	2.79	-54.98
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])N1	REAL250004836105	0	26	-1.0	-44.47	270.51	2.17	-42.30
CC#CCS(=O)(=O)[N-]C(=O)C=CC1=CC=NN1C	REAL250004836106	0	30	-1.0	-51.05	288.52	1.69	-49.36
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C(C)(C)C)=NN1	REAL250004836107	0	35	-1.0	-49.34	316.97	1.70	-47.64
CC#CCS(=O)(=O)[N-]C(=O)CC1=NN2C=CC=NC2=N1	REAL250004836108	0	30	-1.0	-68.47	293.16	3.44	-65.03
CC#CCS(=O)(=O)[N-]C(=O)CC(C)N1N=C(C)C=C1C	REAL250004836109	0	38	-1.0	-49.11	336.54	3.18	-45.93
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1	REAL250004836110	0	29	-1.0	-55.27	274.97	3.62	-51.65
CC#CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C=C1	REAL250004836111	0	32	-1.0	-56.51	299.66	5.21	-51.30
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=C1OC	REAL250004836112	0	34	-1.0	-59.61	311.94	3.09	-56.52
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C=C1OC	REAL250004836113	0	34	-1.0	-59.17	310.27	2.65	-56.52
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OCC	REAL250004836114	0	33	-1.0	-61.26	302.75	4.26	-57.00
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1C	REAL250004836115	0	32	-1.0	-54.76	286.45	4.10	-50.66
CC#CCS(=O)(=O)[N-]C(=O)CC1=CSC=C1	REAL250004836116	0	26	-1.0	-49.60	265.93	2.47	-47.13
CC#CCS(=O)(=O)[N-]C(=O)C(CC)CCCC	REAL250004836117	0	37	-1.0	-50.06	313.46	4.65	-45.41
CC#CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1OC	REAL250004836118	0	34	-1.0	-58.58	314.23	3.41	-55.17
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC(CC#N)=C1	REAL250004836119	0	30	-1.0	-59.93	295.80	4.10	-55.83
CC#CCS(=O)(=O)[N-]C(=O)C1=NN(C(C)(C)C)C(C)=C1	REAL250004836120	0	38	-1.0	-62.95	329.11	2.85	-60.10
CC#CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CCC1	REAL250004836121	0	36	-1.0	-53.13	313.31	5.60	-47.53
CC#CCS(=O)(=O)[N-]C(=O)C1COC2=CC=CC=C2C1	REAL250004836122	0	34	-1.0	-49.44	306.84	3.36	-46.08
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CC=CC=C21	REAL250004836123	0	32	-1.0	-59.35	295.02	5.15	-54.20
CC#CCS(=O)(=O)[N-]C(=O)C1CCC(C(C)(C)C)CC1	REAL250004836124	0	44	-1.0	-51.90	340.39	4.89	-47.01
CC#CCS(=O)(=O)[N-]C(=O)C(CC)C1=CC=CC=C1	REAL250004836125	0	35	-1.0	-52.26	312.43	4.72	-47.54
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)N(C(C)(C)C)N=C1	REAL250004836126	0	38	-1.0	-54.85	326.35	2.86	-51.99
CC#CCS(=O)(=O)[N-]C(=O)CCNC(=O)OCC	REAL250004836127	0	33	-1.0	-52.89	309.43	-0.81	-53.70
CC#CCS(=O)(=O)[N-]C(=O)CCSC1=CC=CC=C1	REAL250004836128	0	33	-1.0	-49.59	316.14	4.79	-44.80
CC#CCS(=O)(=O)[N-]C(=O)C(C)NC(=O)C1=CC=CO1	REAL250004836129	0	33	-1.0	-50.92	315.08	0.19	-50.73
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(OCCC)C=C1	REAL250004836130	0	36	-1.0	-52.85	326.33	3.99	-48.86
CC#CCS(=O)(=O)[N-]C(=O)CSCCOC	REAL250004836131	0	30	-1.0	-49.77	294.14	0.94	-48.83
CC#CCS(=O)(=O)[N-]C(=O)COC1=CC=CC(C#N)=C1	REAL250004836132	0	31	-1.0	-53.94	305.71	3.71	-50.23
CC#CCS(=O)(=O)[N-]C(=O)CCCC1CCCCC1	REAL250004836133	0	41	-1.0	-50.23	339.62	5.27	-44.96
CC#CCS(=O)(=O)[N-]C(=O)C(CC)OC1=CC=CC=C1	REAL250004836134	0	36	-1.0	-55.26	317.62	4.52	-50.74
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1[N+](=O)[O-]	REAL250004836135	0	31	-1.0	-66.09	300.48	5.35	-60.74
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1C	REAL250004836136	0	27	-1.0	-46.50	259.96	1.54	-44.96
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1CC	REAL250004836137	0	30	-1.0	-46.15	278.76	2.22	-43.93
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1C(C)C	REAL250004836138	0	33	-1.0	-47.94	302.90	2.78	-45.16
CC#CCS(=O)(=O)[N-]C(=O)CCCOC1=CC=CC=C1	REAL250004836139	0	36	-1.0	-52.57	327.31	3.92	-48.65
CC#CCS(=O)(=O)[N-]C(=O)C1CC2CCCC(C1)C2=O	REAL250004836140	0	38	-1.0	-52.43	315.14	3.57	-48.86
CC#CCS(=O)(=O)[N-]C(=O)C(CCC)C1=CC=CC=C1	REAL250004836141	0	38	-1.0	-52.29	333.93	5.49	-46.80
CC#CCS(=O)(=O)[N-]C(=O)CCCCCNC(C)=O	REAL250004836142	0	38	-1.0	-54.96	341.24	1.21	-53.75
CC#CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CC1	REAL250004836143	0	33	-1.0	-52.84	297.07	5.35	-47.49
CC#CCS(=O)(=O)[N-]C(=O)CN1C=CC(=O)N(C)C1=O	REAL250004836144	0	32	-1.0	-54.89	303.68	1.56	-53.33
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=C1C	REAL250004836145	0	32	-1.0	-56.55	301.31	3.09	-53.46
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)N1C	REAL250004836146	0	30	-1.0	-56.30	277.80	3.29	-53.01
CC#CCS(=O)(=O)[N-]C(=O)C1=CC([N+](=O)[O-])=CN1C	REAL250004836147	0	29	-1.0	-52.78	287.82	3.52	-49.26
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])N1C	REAL250004836148	0	29	-1.0	-44.77	283.36	4.24	-40.53
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(COC)O1	REAL250004836149	0	30	-1.0	-55.39	291.56	0.73	-54.66
CC#CCS(=O)(=O)[N-]C(=O)C1CCC(CCCC)CC1	REAL250004836150	0	44	-1.0	-51.03	360.17	5.88	-45.15
CC#CCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=C(C)C=C1	REAL250004836151	0	36	-1.0	-54.59	324.14	4.56	-50.03
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1SC	REAL250004836152	0	30	-1.0	-57.44	289.29	3.90	-53.54
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)C(OC)=C1	REAL250004836153	0	36	-1.0	-52.22	325.53	3.57	-48.65
CC#CCS(=O)(=O)[N-]C(=O)CCC1=CC=C(Cl)C=C1	REAL250004836154	0	32	-1.0	-47.80	314.08	4.85	-42.95
CC#CCS(=O)(=O)[N-]C(=O)CCC1=CC=C(C#N)C=C1	REAL250004836155	0	33	-1.0	-48.98	318.20	4.72	-44.26
CC#CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC(Cl)=C1	REAL250004836156	0	32	-1.0	-49.16	314.08	4.84	-44.32
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1C	REAL250004836157	0	29	-1.0	-50.94	276.00	3.63	-47.31
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C2OCCC2=C1	REAL250004836158	0	31	-1.0	-54.15	289.46	2.79	-51.36
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1	REAL250004836159	0	30	-1.0	-49.25	286.56	1.33	-47.92
CC#CCS(=O)(=O)[N-]C(=O)CC(C)CC(C)(C)C	REAL250004836160	0	40	-1.0	-50.22	323.97	4.12	-46.10
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)N(C)C(C)=C1	REAL250004836161	0	33	-1.0	-60.58	297.96	3.40	-57.18
CC#CCS(=O)(=O)[N-]C(=O)CCC1=CC=CO1	REAL250004836162	0	29	-1.0	-49.98	278.10	2.44	-47.54
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(OC)=CC=C1OC	REAL250004836163	0	34	-1.0	-61.05	310.34	2.62	-58.43
CC#CCS(=O)(=O)[N-]C(=O)CCC1=CC=CS1	REAL250004836164	0	29	-1.0	-49.36	287.57	3.42	-45.94
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(CC(C)C)C=C1	REAL250004836165	0	38	-1.0	-54.60	334.74	5.62	-48.98
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(SC)C=C1	REAL250004836166	0	30	-1.0	-52.86	293.62	3.94	-48.92
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)ON=C1C	REAL250004836167	0	28	-1.0	-49.46	274.73	1.70	-47.76
CC#CCS(=O)(=O)[N-]C(=O)COCC1=CC=CC=C1	REAL250004836168	0	33	-1.0	-54.45	310.42	3.81	-50.64
CC#CCS(=O)(=O)[N-]C(=O)C(C)OCC1=CC=CC=C1	REAL250004836169	0	36	-1.0	-55.30	330.40	4.56	-50.74
CC#CCS(=O)(=O)[N-]C(=O)COC1CCCC1	REAL250004836170	0	33	-1.0	-53.43	295.45	2.81	-50.62
CC#CCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=CC=C1F	REAL250004836171	0	33	-1.0	-59.11	308.73	3.98	-55.13
CC#CCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=CC(F)=C1	REAL250004836172	0	33	-1.0	-52.37	308.91	3.98	-48.39
CC#CCS(=O)(=O)[N-]C(=O)C(C)NC(=O)CC	REAL250004836173	0	32	-1.0	-48.34	295.46	-0.12	-48.46
CC#CCS(=O)(=O)[N-]C(=O)C1=C(Cl)N(C)N=C1C	REAL250004836174	0	29	-1.0	-52.58	295.79	1.51	-51.07
CC#CCS(=O)(=O)[N-]C(=O)CCN1C=CC=N1	REAL250004836175	0	29	-1.0	-49.42	278.34	1.51	-47.91
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC=C2OCCC2=C1	REAL250004836176	0	34	-1.0	-52.53	311.84	3.36	-49.17
CC#CCS(=O)(=O)[N-]C(=O)CN(C)S(C)(=O)=O	REAL250004836177	0	30	-1.0	-47.02	290.31	-1.97	-48.99
CC#CCS(=O)(=O)[N-]C(=O)CCCNC(=O)C1CC1	REAL250004836178	0	36	-1.0	-51.82	329.05	1.24	-50.58
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC(OCCC)=C1	REAL250004836179	0	36	-1.0	-57.02	326.40	3.96	-53.06
CC#CCS(=O)(=O)[N-]C(=O)CSCCCC	REAL250004836180	0	32	-1.0	-50.81	303.46	3.44	-47.37
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1F	REAL250004836181	0	26	-1.0	-54.50	264.53	3.07	-51.43
CC#CCS(=O)(=O)[N-]C(=O)C1C2CC3CC(C2)CC1C3	REAL250004836182	0	40	-1.0	-54.00	312.54	4.62	-49.38
CC#CCS(=O)(=O)[N-]C(=O)COC1=NOC(C)=C1	REAL250004836183	0	29	-1.0	-55.06	284.69	0.26	-54.80
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C=NOC)C=C1	REAL250004836184	0	33	-1.0	-54.23	317.01	3.06	-51.17
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1OC	REAL250004836185	0	30	-1.0	-56.94	287.30	3.41	-53.53
CC#CCS(=O)(=O)[N-]C(=O)CCN1C=CC=CC1=O	REAL250004836186	0	32	-1.0	-58.70	301.15	2.60	-56.10
CC#CCS(=O)(=O)[N-]C(=O)CCCCNC(N)=O	REAL250004836187	0	34	-1.0	-57.90	312.66	-2.35	-60.25
CC#CCS(=O)(=O)[N-]C(=O)CCC1=NC(C(C)C)=NO1	REAL250004836188	0	36	-1.0	-47.16	331.23	0.99	-46.17
CC#CCS(=O)(=O)[N-]C(=O)CSC(C)(C)C	REAL250004836189	0	32	-1.0	-51.97	295.33	2.97	-49.00
CC#CCS(=O)(=O)[N-]C(=O)C(C)NC(=O)C1=COC=C1	REAL250004836190	0	33	-1.0	-50.36	314.24	0.15	-50.21
CC#CCS(=O)(=O)[N-]C(=O)CC1=C(C)ON=C1C	REAL250004836191	0	31	-1.0	-50.88	293.08	2.29	-48.59
CC#CCS(=O)(=O)[N-]C(=O)CNC(=O)C(C)(C)C	REAL250004836192	0	35	-1.0	-47.65	313.34	0.27	-47.38
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)ON=C1CC	REAL250004836193	0	31	-1.0	-49.93	296.16	2.45	-47.48
CC#CCS(=O)(=O)[N-]C(=O)C1CC(=O)N(C2CC2)C1	REAL250004836194	0	34	-1.0	-53.70	305.03	2.06	-51.64
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1SCC	REAL250004836195	0	33	-1.0	-57.89	310.75	4.75	-53.14
CC#CCS(=O)(=O)[N-]C(=O)C(C)SC1=CC=CC=C1	REAL250004836196	0	33	-1.0	-53.27	318.51	4.73	-48.54
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)ON=C1C	REAL250004836197	0	34	-1.0	-50.29	316.39	3.07	-47.22
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CNN=C21	REAL250004836198	0	29	-1.0	-72.11	280.21	1.73	-70.38
CC#CCS(=O)(=O)[N-]C(=O)C1=C2NN=CC2=CC=C1	REAL250004836198	1	29	-1.0	-58.27	277.99	1.71	-56.56
CC#CCS(=O)(=O)[N-]C(=O)C1CC1(Cl)Cl	REAL250004836199	0	23	-1.0	-46.87	259.45	2.35	-44.52
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(CSC)O1	REAL250004836200	0	30	-1.0	-55.26	302.62	2.89	-52.37
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(CC)S1	REAL250004836201	0	29	-1.0	-53.69	288.07	3.45	-50.24
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC(C)=CC=C1OC	REAL250004836202	0	36	-1.0	-55.75	325.66	3.55	-52.20
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)N(CC)C(C)=C1	REAL250004836203	0	36	-1.0	-60.47	319.70	4.29	-56.18
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1S(C)=O	REAL250004836204	0	31	-1.0	-75.79	297.42	2.62	-73.17
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1OC	REAL250004836205	0	33	-1.0	-60.92	302.29	4.00	-56.92
CC#CCS(=O)(=O)[N-]C(=O)CC1CCS(=O)(=O)C1	REAL250004836206	0	32	-1.0	-52.11	297.72	-0.88	-52.99
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004836207	0	28	-1.0	-64.76	277.78	4.40	-60.36
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004836208	0	28	-1.0	-54.53	281.76	3.60	-50.93
CC#CCS(=O)(=O)[N-]C(=O)CCCCCCCC	REAL250004836209	0	40	-1.0	-49.96	344.93	5.21	-44.75
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C([N+](=O)[O-])=C1	REAL250004836210	0	30	-1.0	-55.80	294.09	1.69	-54.11
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC	REAL250004836211	0	30	-1.0	-60.60	280.90	3.34	-57.26
CC#CCS(=O)(=O)[N-]C(=O)CCCCCCC	REAL250004836212	0	37	-1.0	-49.74	323.43	4.43	-45.31
CC#CCS(=O)(=O)[N-]C(=O)C12CC3CC(CC(C3)C1)C2	REAL250004836213	0	40	-1.0	-54.97	318.12	4.74	-50.23
CC#CCS(=O)(=O)[N-]C(=O)CCCCCCCCC	REAL250004836214	0	43	-1.0	-50.03	366.42	5.99	-44.04
CC#CCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=CC=C1	REAL250004836215	0	35	-1.0	-53.07	308.56	4.43	-48.64
CC#CCS(=O)(=O)[N-]C(=O)C(OC)C1=CC=CC=C1	REAL250004836216	0	33	-1.0	-54.89	308.28	3.56	-51.33
CC#CCS(=O)(=O)[N-]C(=O)C=CC1=C(F)C=CC=C1F	REAL250004836217	0	30	-1.0	-57.93	299.57	4.22	-53.71
CC#CCS(=O)(=O)[N-]C(=O)CCCC1=CC=CC=C1	REAL250004836218	0	35	-1.0	-51.54	318.84	5.11	-46.43
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C(C)(C)C)=NN1C	REAL250004836219	0	38	-1.0	-51.24	334.75	3.56	-47.68
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)OC)=C1	REAL250004836220	0	32	-1.0	-59.26	308.34	3.60	-55.66
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C(C)C)=NN1	REAL250004836221	0	32	-1.0	-49.05	296.92	1.11	-47.94
CC#CCS(=O)(=O)[N-]C(=O)COC1=CC=C(C#N)C=C1	REAL250004836222	0	31	-1.0	-51.25	305.68	3.72	-47.53
CC#CCS(=O)(=O)[N-]C(=O)COC1=CC=CC=C1CC	REAL250004836223	0	36	-1.0	-54.42	326.56	4.78	-49.64
CC#CCS(=O)(=O)[N-]C(=O)C1=CN2C=CC=CC2=N1	REAL250004836224	0	29	-1.0	-63.14	282.30	3.26	-59.88
CC#CCS(=O)(=O)[N-]C(=O)COC1=CC=CC(OC)=C1	REAL250004836225	0	34	-1.0	-56.02	314.36	2.61	-53.41
CC#CCS(=O)(=O)[N-]C(=O)CCCC1=NC(CC)=NO1	REAL250004836226	0	36	-1.0	-53.92	331.90	1.31	-52.61
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC(C)C)N=C1	REAL250004836227	0	35	-1.0	-49.77	322.66	1.50	-48.27
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=NC(OC)=C1	REAL250004836228	0	29	-1.0	-52.19	280.93	-0.35	-52.54
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=NC(Cl)=C1	REAL250004836229	0	25	-1.0	-48.64	265.61	1.59	-47.05
CC#CCS(=O)(=O)[N-]C(=O)C1=CNC(C(N)=O)=C1	REAL250004836230	0	28	-1.0	-64.37	277.10	-2.56	-66.93
CC#CCS(=O)(=O)[N-]C(=O)CN1C=CC([N+](=O)[O-])=N1	REAL250004836231	0	28	-1.0	-59.90	286.61	2.64	-57.26
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCO2	REAL250004836232	0	29	-1.0	-60.22	278.93	2.19	-58.03
CC#CCS(=O)(=O)[N-]C(=O)C=C(C1CC1)C1CC1	REAL250004836233	0	34	-1.0	-52.48	296.30	4.40	-48.08
CC#CCS(=O)(=O)[N-]C(=O)CCN1C=C(Cl)C=N1	REAL250004836234	0	29	-1.0	-47.02	295.41	2.01	-45.01
CC#CCS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CC=C1	REAL250004836235	0	33	-1.0	-51.90	305.90	4.79	-47.11
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C)=NN1C	REAL250004836236	0	29	-1.0	-50.77	274.44	1.68	-49.09
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC(OCC)=C1	REAL250004836237	0	33	-1.0	-57.38	304.90	3.16	-54.22
CC#CCS(=O)(=O)[N-]C(=O)CCC1=CN(C)N=C1	REAL250004836238	0	32	-1.0	-52.31	300.16	2.11	-50.20
CC#CCS(=O)(=O)[N-]C(=O)C1=C(Cl)N=CS1	REAL250004836239	0	22	-1.0	-52.08	253.66	0.43	-51.65
CC#CCS(=O)(=O)[N-]C(=O)CNC(=O)CC(C)(C)C	REAL250004836240	0	38	-1.0	-46.43	328.10	0.92	-45.51
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC=C2OCOC2=C1	REAL250004836241	0	32	-1.0	-52.27	302.01	2.18	-50.09
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)C=CS1	REAL250004836242	0	32	-1.0	-53.93	301.36	3.78	-50.15
CC#CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC(OC)=C1	REAL250004836243	0	36	-1.0	-52.41	322.38	3.33	-49.08
CC#CCS(=O)(=O)[N-]C(=O)C1=CC2=C(C=CS2)S1	REAL250004836244	0	26	-1.0	-53.69	281.92	3.37	-50.32
CC#CCS(=O)(=O)[N-]C(=O)C(C)SCCCC	REAL250004836245	0	35	-1.0	-51.98	321.91	4.01	-47.97
CC#CCS(=O)(=O)[N-]C(=O)CCOCC1=CC=CC=C1	REAL250004836246	0	36	-1.0	-49.24	331.37	3.62	-45.62
CC#CCS(=O)(=O)[N-]C(=O)CN1C=CC2=CC=CC=C21	REAL250004836247	0	33	-1.0	-53.62	309.11	5.00	-48.62
CC#CCS(=O)(=O)[N-]C(=O)C1=CC2=CC(C)=CC=C2O1	REAL250004836248	0	32	-1.0	-54.79	304.43	3.90	-50.89
CC#CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2N1C	REAL250004836249	0	33	-1.0	-54.43	304.11	4.90	-49.53
CC#CCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=C(F)C=C1	REAL250004836250	0	35	-1.0	-47.83	317.19	4.79	-43.04
CC#CCS(=O)(=O)[N-]C(=O)CCC1=NC=CS1	REAL250004836251	0	28	-1.0	-50.39	282.13	1.44	-48.95
CC#CCS(=O)(=O)[N-]C(=O)CSCCC(C)C	REAL250004836252	0	35	-1.0	-50.74	321.03	3.95	-46.79
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OCC#N	REAL250004836253	0	31	-1.0	-65.85	302.07	4.03	-61.82
CC#CCS(=O)(=O)[N-]C(=O)C(C)OCC(C)C	REAL250004836254	0	35	-1.0	-53.75	312.34	2.94	-50.81
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC2=CC=CC=C2O1	REAL250004836255	0	32	-1.0	-55.61	303.83	4.05	-51.56
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)S1	REAL250004836256	0	29	-1.0	-50.80	288.06	3.43	-47.37
CC#CCS(=O)(=O)[N-]C(=O)C1=C(CC)C=CS1	REAL250004836257	0	29	-1.0	-53.45	282.14	3.22	-50.23
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C(N)=O)=CS1	REAL250004836258	0	27	-1.0	-62.30	280.58	-1.37	-63.67
CC#CCS(=O)(=O)[N-]C(=O)CS(C)(=O)=O	REAL250004836259	0	25	-1.0	-65.71	257.47	-2.36	-68.07
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCC2	REAL250004836260	0	33	-1.0	-57.29	296.06	4.80	-52.49
CC#CCS(=O)(=O)[N-]C(=O)C(OCC)C1=CC=CC=C1	REAL250004836261	0	36	-1.0	-55.54	330.14	4.51	-51.03
CC#CCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C(C)C	REAL250004836262	0	35	-1.0	-55.98	317.57	2.51	-53.47
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C2NC(=O)OC2=C1	REAL250004836263	0	29	-1.0	-53.13	285.27	0.47	-52.66
CC#CCS(=O)(=O)[N-]C(=O)CC1=CSC(CC)=N1	REAL250004836264	0	31	-1.0	-56.68	302.86	2.14	-54.54
CC#CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC(C)=C2)CC1	REAL250004836265	0	36	-1.0	-53.25	318.50	6.02	-47.23
CC#CCS(=O)(=O)[N-]C(=O)C(C)OCC1CC1	REAL250004836266	0	33	-1.0	-53.79	302.17	3.07	-50.72
CC#CCS(=O)(=O)[N-]C(=O)CC1CCCCC1C	REAL250004836267	0	38	-1.0	-51.00	312.77	4.24	-46.76
CC#CCS(=O)(=O)[N-]C(=O)C1=CSC(COC)=N1	REAL250004836268	0	29	-1.0	-57.78	294.88	-0.48	-58.26
CC#CCS(=O)(=O)[N-]C(=O)CC(C1CC1)C1CC1	REAL250004836269	0	36	-1.0	-49.67	315.37	4.79	-44.88
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=C(CC)S1	REAL250004836270	0	28	-1.0	-52.09	283.15	1.47	-50.62
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC([N+](=O)[O-])=C1	REAL250004836271	0	31	-1.0	-50.03	303.16	4.27	-45.76
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)NC1=O	REAL250004836272	0	29	-1.0	-68.20	277.76	0.78	-67.42
CC#CCS(=O)(=O)[N-]C(=O)CCOCCOC	REAL250004836273	0	33	-1.0	-50.10	305.09	-0.16	-50.26
CC#CCS(=O)(=O)[N-]C(=O)C(C)OCC1=CC=CC=C1	REAL250004836274	0	36	-1.0	-55.30	330.40	4.56	-50.74
CC#CCS(=O)(=O)[N-]C(=O)CC(C)(C)C1=CC=CC=C1	REAL250004836275	0	38	-1.0	-48.71	321.34	4.99	-43.72
CC#CCS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=C(F)C=C1	REAL250004836276	0	33	-1.0	-49.16	312.31	4.86	-44.30
CC#CCS(=O)(=O)[N-]C(=O)C(C)OCCCC	REAL250004836277	0	35	-1.0	-53.30	313.73	3.03	-50.27
CC#CCS(=O)(=O)[N-]C(=O)COCCC(C)C	REAL250004836278	0	35	-1.0	-52.45	311.08	2.85	-49.60
CC#CCS(=O)(=O)[N-]C(=O)C(C)OCCC(C)C	REAL250004836279	0	38	-1.0	-53.30	331.30	3.56	-49.74
CC#CCS(=O)(=O)[N-]C(=O)COCCC1=CC=CC=C1	REAL250004836280	0	36	-1.0	-52.89	331.92	4.59	-48.30
CC#CCS(=O)(=O)[N-]C(=O)C(C)OCC1CCCO1	REAL250004836281	0	37	-1.0	-59.73	327.81	1.95	-57.78
CC#CCS(=O)(=O)[N-]C(=O)C1=CSC(C2CC2)=N1	REAL250004836282	0	29	-1.0	-57.45	291.07	1.99	-55.46
C=CCCOC(C)C(=O)[N-]S(=O)(=O)CC#CC	REAL250004836283	0	33	-1.0	-53.27	305.05	2.82	-50.45
CC#CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC(C)=C2O1	REAL250004836284	0	32	-1.0	-55.72	304.47	3.88	-51.84
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)N(C)N=C1	REAL250004836285	0	33	-1.0	-54.73	301.56	2.46	-52.27
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C2COCC2=C1	REAL250004836286	0	31	-1.0	-54.05	289.56	2.24	-51.81
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=C(C)S1	REAL250004836287	0	25	-1.0	-52.49	261.66	0.71	-51.78
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCCO2	REAL250004836288	0	32	-1.0	-60.40	295.79	3.06	-57.34
CC#CCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=C(F)C=C1	REAL250004836289	0	35	-1.0	-48.48	320.11	4.85	-43.63
CC#CCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=CC(F)=C1	REAL250004836290	0	35	-1.0	-49.52	320.12	4.85	-44.67
CC#CCS(=O)(=O)[N-]C(=O)C1=CC([N+](=O)[O-])=CC=C1C	REAL250004836291	0	31	-1.0	-50.11	297.80	4.22	-45.89
CC#CCS(=O)(=O)[N-]C(=O)C=CC1=CSC=N1	REAL250004836292	0	26	-1.0	-55.92	272.30	1.22	-54.70
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(CC)S1	REAL250004836293	0	31	-1.0	-51.78	300.15	2.05	-49.73
CC#CCS(=O)(=O)[N-]C(=O)CC(C)C1CCCCC1	REAL250004836294	0	41	-1.0	-49.88	330.63	4.88	-45.00
CC#CCS(=O)(=O)[N-]C(=O)C(C)C1=C(C)N(C)N=C1C	REAL250004836295	0	38	-1.0	-55.88	327.81	2.59	-53.29
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)N=C1	REAL250004836296	0	29	-1.0	-48.98	285.47	-2.00	-50.98
CC#CCS(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CC1	REAL250004836297	0	26	-1.0	-48.09	261.55	2.62	-45.47
CC#CCS(=O)(=O)[N-]C(=O)CC1=CN(C)N=C1	REAL250004836298	0	29	-1.0	-53.27	278.76	1.32	-51.95
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C)=NN1CC	REAL250004836299	0	32	-1.0	-51.25	296.25	2.53	-48.72
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC=CC(C)=C1	REAL250004836300	0	32	-1.0	-51.81	297.35	4.19	-47.62
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])C=C1C	REAL250004836301	0	31	-1.0	-44.93	297.77	4.23	-40.70
CC#CCS(=O)(=O)[N-]C(=O)C1CCCCCC1	REAL250004836302	0	35	-1.0	-51.32	288.89	3.50	-47.82
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)C=C1	REAL250004836303	0	30	-1.0	-47.97	296.81	3.92	-44.05
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1F	REAL250004836304	0	26	-1.0	-58.35	264.42	3.06	-55.29
CC#CCS(=O)(=O)[N-]C(=O)C1(C)CCOCC1	REAL250004836305	0	33	-1.0	-50.40	282.95	1.06	-49.34
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)N(CC)N=C1C	REAL250004836306	0	35	-1.0	-56.31	320.57	2.47	-53.84
CC#CCS(=O)(=O)[N-]C(=O)CC1CCCC(C)C1	REAL250004836307	0	38	-1.0	-50.87	309.59	4.15	-46.72
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)C=C1	REAL250004836308	0	29	-1.0	-52.58	285.72	3.81	-48.77
CC#CCS(=O)(=O)[N-]C(=O)C1=CSC(C(C)C)=N1	REAL250004836309	0	31	-1.0	-57.12	302.35	1.79	-55.33
CC#CCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=CC=C1F	REAL250004836310	0	35	-1.0	-53.49	315.82	4.76	-48.73
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC=CC(Cl)=C1	REAL250004836311	0	29	-1.0	-49.41	292.68	4.03	-45.38
CC#CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2C)CC1	REAL250004836312	0	36	-1.0	-53.67	320.74	5.15	-48.52
CC#CCS(=O)(=O)[N-]C(=O)C(C)C1=C(C)ON=C1C	REAL250004836313	0	34	-1.0	-51.27	304.92	2.65	-48.62
CC#CCS(=O)(=O)[N-]C(=O)C1=C2N=CC=CN2N=C1C	REAL250004836314	0	31	-1.0	-68.26	299.49	2.30	-65.96
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(SCC)N=C1	REAL250004836315	0	32	-1.0	-49.63	312.75	3.25	-46.38
CC#CCS(=O)(=O)[N-]C(=O)C1CCOC2=CC=CC=C21	REAL250004836316	0	34	-1.0	-52.06	301.15	3.84	-48.22
CC#CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(CC)C=C1	REAL250004836317	0	38	-1.0	-52.37	335.76	5.48	-46.89
CC#CCS(=O)(=O)[N-]C(=O)C(SCC)C(C)C	REAL250004836318	0	35	-1.0	-52.70	313.02	3.92	-48.78
CC#CCS(=O)(=O)[N-]C(=O)CC1CC(C)CC(C)(C)C1	REAL250004836319	0	44	-1.0	-51.01	350.59	5.26	-45.75
CC#CCS(=O)(=O)[N-]C(=O)CC(C)CC(C)C	REAL250004836320	0	37	-1.0	-49.89	311.18	3.81	-46.08
CC#CCS(=O)(=O)[N-]C(=O)CC(C)CCCCCC	REAL250004836321	0	43	-1.0	-49.61	358.38	5.64	-43.97
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1F	REAL250004836322	0	29	-1.0	-59.34	279.53	3.66	-55.68
CC#CCS(=O)(=O)[N-]C(=O)CCN1CCCC1=O	REAL250004836323	0	33	-1.0	-57.24	302.02	1.60	-55.64
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC(C)=CC=C1C	REAL250004836324	0	35	-1.0	-52.15	314.51	4.73	-47.42
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C(F)F)N(C)N=C1	REAL250004836325	0	29	-1.0	-52.46	280.41	1.22	-51.24
CC#CCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=C(C)C=C1	REAL250004836326	0	38	-1.0	-53.49	329.97	5.12	-48.37
CC#CCS(=O)(=O)[N-]C(=O)CNC(=O)CCC(C)C	REAL250004836327	0	38	-1.0	-47.03	335.47	1.09	-45.94
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC(C)C	REAL250004836328	0	36	-1.0	-61.76	320.69	4.86	-56.90
CC#CCS(=O)(=O)[N-]C(=O)CC1CC2CCC1C2	REAL250004836329	0	36	-1.0	-52.07	300.79	4.08	-47.99
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CS1	REAL250004836330	0	30	-1.0	-55.36	290.37	3.92	-51.44
CC#CCS(=O)(=O)[N-]C(=O)CCCN1C=CC=N1	REAL250004836331	0	32	-1.0	-57.21	299.84	2.30	-54.91
CC#CCS(=O)(=O)[N-]C(=O)C(C)OCCOCC	REAL250004836332	0	36	-1.0	-55.86	326.22	1.68	-54.18
CC#CCS(=O)(=O)[N-]C(=O)C1=C(OC)C=CS1	REAL250004836333	0	27	-1.0	-61.58	272.96	2.07	-59.51
CC#CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(C)C=C1	REAL250004836334	0	35	-1.0	-52.44	314.29	4.71	-47.73
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)NC)N=C1	REAL250004836335	0	32	-1.0	-49.40	307.40	-0.52	-49.92
CC#CCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=C(F)C=C1	REAL250004836336	0	35	-1.0	-50.05	314.96	4.50	-45.55
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(Cl)=C1	REAL250004836337	0	29	-1.0	-51.83	288.99	4.04	-47.79
CC#CCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCOC2)S1	REAL250004836338	0	31	-1.0	-54.36	299.35	2.08	-52.28
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CN(C)C1=O	REAL250004836339	0	29	-1.0	-71.02	276.53	2.07	-68.95
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(F)F)=C1	REAL250004836340	0	29	-1.0	-60.56	287.72	3.87	-56.69
CC#CCS(=O)(=O)[N-]C(=O)CC(CC)C1=CC=CC=C1	REAL250004836341	0	38	-1.0	-50.50	331.15	5.38	-45.12
CC#CCS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C21	REAL250004836342	0	33	-1.0	-52.43	298.26	4.59	-47.84
CC#CCS(=O)(=O)[N-]C(=O)CCNC(=O)OC	REAL250004836343	0	30	-1.0	-53.10	287.57	-1.74	-54.84
CC#CCS(=O)(=O)[N-]C(=O)C1CCCN(C(C)=O)C1	REAL250004836344	0	36	-1.0	-58.06	312.59	1.84	-56.22
CC#CCS(=O)(=O)[N-]C(=O)CN1N=CC2=CC=CC=C21	REAL250004836345	0	32	-1.0	-57.88	304.63	3.13	-54.75
CC#CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1C	REAL250004836346	0	35	-1.0	-50.63	312.72	4.81	-45.82
CC#CCS(=O)(=O)[N-]C(=O)CCCN(C)C(=O)OC	REAL250004836347	0	36	-1.0	-57.30	328.71	1.65	-55.65
CC#CCS(=O)(=O)[N-]C(=O)CCCNC(=O)OC	REAL250004836348	0	33	-1.0	-50.73	309.06	-0.94	-51.67
CC#CCS(=O)(=O)[N-]C(=O)C1=C(SC)C=CS1	REAL250004836349	0	27	-1.0	-57.41	282.02	2.85	-54.56
CC#CCS(=O)(=O)[N-]C(=O)CC1=CCCCC1	REAL250004836350	0	33	-1.0	-51.21	291.83	3.75	-47.46
CC#CCS(=O)(=O)[N-]C(=O)CCCC(C)(C)C	REAL250004836351	0	37	-1.0	-50.22	314.17	3.78	-46.44
CC#CCS(=O)(=O)[N-]C(=O)CCSCC(=O)OC	REAL250004836352	0	32	-1.0	-50.10	315.93	2.69	-47.41
CC#CCS(=O)(=O)[N-]C(=O)CC(CC)C(C)C	REAL250004836353	0	37	-1.0	-50.36	304.14	3.49	-46.87
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)S1	REAL250004836354	0	29	-1.0	-52.26	292.83	2.41	-49.85
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)N=NN2C	REAL250004836355	0	31	-1.0	-56.35	297.50	1.40	-54.95
CC#CCS(=O)(=O)[N-]C(=O)C(C)(OC)C1=CC=CC=C1	REAL250004836356	0	36	-1.0	-54.22	316.52	2.88	-51.34
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(C)=C1	REAL250004836357	0	29	-1.0	-49.92	280.26	3.64	-46.28
CC#CCS(=O)(=O)[N-]C(=O)C1=C(OC)N(C)N=C1C	REAL250004836358	0	33	-1.0	-57.06	313.17	-0.04	-57.10
CC#CCS(=O)(=O)[N-]C(=O)COCC1CCCO1	REAL250004836359	0	34	-1.0	-58.03	307.59	1.23	-56.80
CC#CCS(=O)(=O)[N-]C(=O)C1=COC2=CC=CC=C12	REAL250004836360	0	29	-1.0	-58.03	281.68	3.18	-54.85
CC#CCS(=O)(=O)[N-]C(=O)C1COC2=CC=CC=C21	REAL250004836361	0	31	-1.0	-51.46	287.77	2.50	-48.96
CC#CCS(=O)(=O)[N-]C(=O)[C@@H](NC(=O)OC)C(C)C	REAL250004836362	0	36	-1.0	-46.58	314.32	0.26	-46.32
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(OCC)C(C)=C1	REAL250004836363	0	36	-1.0	-54.18	324.88	3.92	-50.26
CC#CCS(=O)(=O)[N-]C(=O)C=CC1CCOCC1	REAL250004836364	0	34	-1.0	-52.65	303.99	2.05	-50.60
CC#CCS(=O)(=O)[N-]C(=O)CCCS(C)(=O)=O	REAL250004836365	0	31	-1.0	-64.28	301.07	-1.14	-65.42
CC#CCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C	REAL250004836366	0	29	-1.0	-55.09	276.11	1.21	-53.88
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(SC)O1	REAL250004836367	0	27	-1.0	-52.34	279.36	2.02	-50.32
CC#CCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=CC=C1	REAL250004836368	0	35	-1.0	-50.97	313.72	4.80	-46.17
CC#CCS(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)N(C)C1=O	REAL250004836369	0	32	-1.0	-55.41	301.33	1.45	-53.96
CC#CCS(=O)(=O)[N-]C(=O)C1=CN(CC)N=C1	REAL250004836370	0	29	-1.0	-53.53	279.50	1.51	-52.02
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=C(OC)N=C1	REAL250004836371	0	28	-1.0	-47.14	275.57	-2.37	-49.51
CC#CCS(=O)(=O)[N-]C(=O)CCCN1C=CC=CC1=O	REAL250004836372	0	35	-1.0	-61.90	322.65	3.40	-58.50
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)N=C1	REAL250004836373	0	28	-1.0	-48.65	287.66	2.16	-46.49
CC#CCS(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=C1	REAL250004836374	0	28	-1.0	-47.77	274.57	4.23	-43.54
CC#CCS(=O)(=O)[N-]C(=O)C1(C(=O)NC)CCC1	REAL250004836375	0	33	-1.0	-50.60	296.56	0.52	-50.08
CC#CCS(=O)(=O)[N-]C(=O)COC1CCCCC1C	REAL250004836376	0	39	-1.0	-54.71	330.13	4.17	-50.54
CC#CCS(=O)(=O)[N-]C(=O)CCCC(=O)NC(C)C	REAL250004836377	0	38	-1.0	-61.08	339.16	1.28	-59.80
CC#CCS(=O)(=O)[N-]C(=O)CC1CCOCC1	REAL250004836378	0	33	-1.0	-49.50	286.85	1.38	-48.12
CC#CCS(=O)(=O)[N-]C(=O)C(CC)CC1=CC=CC=C1	REAL250004836379	0	38	-1.0	-50.34	329.45	6.08	-44.26
CC#CCS(=O)(=O)[N-]C(=O)C(CCC)CC1CCCC1	REAL250004836380	0	44	-1.0	-51.42	355.80	6.50	-44.92
CC#CCS(=O)(=O)[N-]C(=O)C(NC(=O)OC)C(C)C	REAL250004836381	0	36	-1.0	-46.56	314.32	0.26	-46.30
CC#CCS(=O)(=O)[N-]C(=O)CCC1=CSC=N1	REAL250004836382	0	28	-1.0	-51.87	281.64	1.35	-50.52
CC#CCS(=O)(=O)[N-]C(=O)C1=CN2C(C)=NN=C2C=C1	REAL250004836383	0	31	-1.0	-48.16	296.43	4.06	-44.10
CC#CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1F	REAL250004836384	0	32	-1.0	-51.81	297.91	4.06	-47.75
CC#CCS(=O)(=O)[N-]C(=O)C1=NC=CC2=CC=CC=C21	REAL250004836385	0	31	-1.0	-60.07	290.27	3.23	-56.84
CC#CCS(=O)(=O)[N-]C(=O)CCCC(=O)NCC	REAL250004836386	0	35	-1.0	-60.80	318.53	0.48	-60.32
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C=C1C	REAL250004836387	0	33	-1.0	-52.75	298.99	2.87	-49.88
CC#CCS(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=CC=C1	REAL250004836388	0	34	-1.0	-50.75	317.57	4.15	-46.60
CC#CCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C21	REAL250004836389	0	30	-1.0	-52.90	281.00	4.08	-48.82
CC#CCS(=O)(=O)[N-]C(=O)C1CCCC(C)C1	REAL250004836390	0	35	-1.0	-51.86	298.95	3.70	-48.16
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1[N+](=O)[O-]	REAL250004836391	0	31	-1.0	-63.93	299.27	5.08	-58.85
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)OC=N1	REAL250004836392	0	31	-1.0	-56.28	290.30	-0.45	-56.73
CC#CCS(=O)(=O)[N-]C(=O)CCC1=CN(C)N=C1C	REAL250004836393	0	35	-1.0	-52.41	320.87	2.67	-49.74
CC#CCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=CC(F)=C1	REAL250004836394	0	35	-1.0	-49.59	317.19	4.79	-44.80
CC#CCS(=O)(=O)[N-]C(=O)C(CC)CC1CCCCC1	REAL250004836395	0	44	-1.0	-50.73	351.17	6.25	-44.48
CC#CCS(=O)(=O)[N-]C(=O)CCC1=CSC(C)=N1	REAL250004836396	0	31	-1.0	-52.30	303.59	2.05	-50.25
CC#CCS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CC=C1C	REAL250004836397	0	36	-1.0	-52.13	323.42	5.34	-46.79
CC#CCS(=O)(=O)[N-]C(=O)COC1CCOCC1	REAL250004836398	0	34	-1.0	-54.04	303.61	1.03	-53.01
CC#CCS(=O)(=O)[N-]C(=O)CC(CC)CCCC	REAL250004836399	0	40	-1.0	-50.81	333.42	4.68	-46.13
CC#CCS(=O)(=O)[N-]C(=O)CC1CCC2=CC=CC=C21	REAL250004836400	0	36	-1.0	-50.97	317.39	5.25	-45.72
CC#CCS(=O)(=O)[N-]C(=O)COC1CCCC(C)C1	REAL250004836401	0	39	-1.0	-54.83	331.17	4.13	-50.70
CC#CCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=CC=C1C	REAL250004836402	0	38	-1.0	-50.05	328.22	5.27	-44.78
CC#CCS(=O)(=O)[N-]C(=O)C1CSC2=CC=CC=C21	REAL250004836403	0	31	-1.0	-52.67	298.64	4.30	-48.37
CC#CCS(=O)(=O)[N-]C(=O)C1CCSCC1	REAL250004836404	0	30	-1.0	-48.73	277.50	2.82	-45.91
CC#CCS(=O)(=O)[N-]C(=O)C1=NN(C(C)C)C=C1	REAL250004836405	0	32	-1.0	-60.71	297.42	1.96	-58.75
CC#CCS(=O)(=O)[N-]C(=O)C(C)CC1CCCCC1	REAL250004836406	0	41	-1.0	-51.08	334.88	4.99	-46.09
CC#CCS(=O)(=O)[N-]C(=O)CC1CCC(C)CC1	REAL250004836407	0	38	-1.0	-50.85	309.59	4.16	-46.69
CC#CCS(=O)(=O)[N-]C(=O)COCC1=NC(C)=NO1	REAL250004836408	0	31	-1.0	-56.56	302.00	-0.60	-57.16
CC#CCS(=O)(=O)[N-]C(=O)C(C)CC1CCCC1	REAL250004836409	0	38	-1.0	-51.46	318.46	4.42	-47.04
CC#CCS(=O)(=O)[N-]C(=O)C(CC)CC1CCCC1	REAL250004836410	0	41	-1.0	-51.33	334.31	5.73	-45.60
CC#CCS(=O)(=O)[N-]C(=O)CCC1CCCCO1	REAL250004836411	0	36	-1.0	-51.45	311.95	2.45	-49.00
CC#CCS(=O)(=O)[N-]C(=O)C(CC)OC1CCCC1	REAL250004836412	0	39	-1.0	-55.18	330.23	4.12	-51.06
CC#CCS(=O)(=O)[N-]C(=O)C(C)OC1CCCCC1	REAL250004836413	0	39	-1.0	-54.56	333.11	4.13	-50.43
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1CC	REAL250004836414	0	33	-1.0	-47.26	300.58	2.17	-45.09
CC#CCS(=O)(=O)[N-]C(=O)C(CC)CCCCCC	REAL250004836415	0	43	-1.0	-49.93	356.46	6.22	-43.71
CC#CCS(=O)(=O)[N-]C(=O)C(C)OC1CCCC1	REAL250004836416	0	36	-1.0	-54.48	316.16	3.52	-50.96
CC#CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(OC)C=C1	REAL250004836417	0	36	-1.0	-52.47	322.36	3.33	-49.14
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1C(C)C	REAL250004836418	0	36	-1.0	-47.98	320.73	2.96	-45.02
CC#CCS(=O)(=O)[N-]C(=O)C1CC2CCC1O2	REAL250004836419	0	31	-1.0	-48.45	269.35	0.83	-47.62
CC#CCS(=O)(=O)[N-]C(=O)C1=C(OC)C=C(C)S1	REAL250004836420	0	30	-1.0	-62.25	294.78	2.86	-59.39
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)NC)=C1	REAL250004836421	0	33	-1.0	-66.10	310.00	1.23	-64.87
CC#CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC(F)=C2)CC1	REAL250004836422	0	33	-1.0	-50.08	303.49	5.42	-44.66
CC#CCS(=O)(=O)[N-]C(=O)C1=C(CC)N(CC)N=N1	REAL250004836423	0	34	-1.0	-56.62	312.78	1.20	-55.42
CC#CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC(F)=C1	REAL250004836424	0	32	-1.0	-48.88	299.29	4.11	-44.77
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=N1	REAL250004836425	0	28	-1.0	-56.07	268.59	-0.41	-56.48
CC#CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CS1	REAL250004836426	0	29	-1.0	-50.83	284.87	3.25	-47.58
CC#CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2F)CC1	REAL250004836427	0	33	-1.0	-58.64	309.99	4.83	-53.81
CC#CCS(=O)(=O)[N-]C(=O)C1=CC2=C(C=CO2)S1	REAL250004836428	0	26	-1.0	-54.51	272.27	2.19	-52.32
CC#CCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=CC=C1F	REAL250004836429	0	35	-1.0	-54.35	320.43	4.84	-49.51
CC#CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC(C)=C1	REAL250004836430	0	35	-1.0	-52.36	314.28	4.71	-47.65
CC#CCS(=O)(=O)[N-]C(=O)C(C)C1=CSC=C1	REAL250004836431	0	29	-1.0	-50.48	283.94	3.07	-47.41
CC#CCS(=O)(=O)[N-]C(=O)C(SC)C1=CC=CC=C1	REAL250004836432	0	33	-1.0	-54.55	315.73	4.49	-50.06
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=NC(OCC)=C1	REAL250004836433	0	32	-1.0	-52.37	302.78	0.59	-51.78
CC#CCS(=O)(=O)[N-]C(=O)C1=C(CC)OC=N1	REAL250004836434	0	28	-1.0	-55.81	270.29	-1.08	-56.89
CC#CCS(=O)(=O)[N-]C(=O)C1CC2COCC(C1)C2=O	REAL250004836435	0	36	-1.0	-49.57	304.90	2.43	-47.14
CC#CCS(=O)(=O)[N-]C(=O)CCSCCCC	REAL250004836436	0	35	-1.0	-47.64	325.13	4.24	-43.40
CC#CCS(=O)(=O)[N-]C(=O)C(C)(C)CC1=CC=CC=C1	REAL250004836437	0	38	-1.0	-51.54	328.93	5.13	-46.41
CC#CCS(=O)(=O)[N-]C(=O)C=CC1CCCCC1	REAL250004836438	0	36	-1.0	-52.09	313.05	4.44	-47.65
CC#CCS(=O)(=O)[N-]C(=O)CCCCSC	REAL250004836439	0	32	-1.0	-49.16	303.67	3.33	-45.83
CC#CCS(=O)(=O)[N-]C(=O)C(C)CC1=C(C)ON=C1C	REAL250004836440	0	37	-1.0	-48.43	325.86	3.35	-45.08
CC#CCS(=O)(=O)[N-]C(=O)C1=C2C=CN(C)C2=CC=C1	REAL250004836441	0	33	-1.0	-64.32	305.08	4.66	-59.66
CC#CCS(=O)(=O)[N-]C(=O)CCCC(=O)NCCC	REAL250004836442	0	38	-1.0	-60.86	340.03	1.25	-59.61
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C(C)=O)=CS1	REAL250004836443	0	28	-1.0	-61.84	288.90	2.38	-59.46
CC#CCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2C(C)=N1	REAL250004836444	0	32	-1.0	-69.87	301.54	3.88	-65.99
CC#CCS(=O)(=O)[N-]C(=O)C1=CN(CC)N=C1C(C)C	REAL250004836445	0	38	-1.0	-56.03	339.09	3.37	-52.66
CC#CCS(=O)(=O)[N-]C(=O)CCCOC1=CC=CN=C1	REAL250004836446	0	35	-1.0	-52.83	322.19	2.14	-50.69
CC#CCS(=O)(=O)[N-]C(=O)C1CCC(C)CC1	REAL250004836447	0	35	-1.0	-52.03	292.43	3.50	-48.53
CC#CCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=C1	REAL250004836448	0	29	-1.0	-61.16	280.45	2.61	-58.55
CC#CCS(=O)(=O)[N-]C(=O)C1=CN(CCC(C)C)N=N1	REAL250004836449	0	37	-1.0	-53.96	335.07	2.05	-51.91
CC#CCS(=O)(=O)[N-]C(=O)C1CCCCCCC1	REAL250004836450	0	38	-1.0	-52.21	299.47	3.96	-48.25
CC#CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CO1	REAL250004836451	0	29	-1.0	-53.73	276.79	2.73	-51.00
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(F)=C1	REAL250004836452	0	29	-1.0	-51.58	281.38	3.67	-47.91
CC#CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC(Cl)=C1	REAL250004836453	0	32	-1.0	-48.76	309.62	4.56	-44.20
CC#CCS(=O)(=O)[N-]C(=O)CCC1CCC(C)O1	REAL250004836454	0	36	-1.0	-52.01	315.31	2.37	-49.64
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=C(CCC)S1	REAL250004836455	0	31	-1.0	-51.46	304.61	2.27	-49.19
CC#CCS(=O)(=O)[N-]C(=O)C(C)CCCCCC	REAL250004836456	0	40	-1.0	-50.64	340.60	4.94	-45.70
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=C2C=CSC2=C1	REAL250004836457	0	28	-1.0	-52.05	285.23	2.39	-49.66
CC#CCS(=O)(=O)[N-]C(=O)CCC1CCOCC1	REAL250004836458	0	36	-1.0	-50.88	309.27	2.11	-48.77
CC#CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(C)O1	REAL250004836459	0	32	-1.0	-55.10	298.71	3.54	-51.56
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1OCC	REAL250004836460	0	33	-1.0	-56.45	310.81	4.37	-52.08
CC#CCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1CC	REAL250004836686	0	32	-1.0	-55.31	297.59	1.92	-53.39
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)N(C(C)C)N=C1	REAL250004836687	0	35	-1.0	-54.26	315.91	2.65	-51.61
CC#CCS(=O)(=O)[N-]C(=O)C(C)(Cl)Cl	REAL250004836688	0	22	-1.0	-43.97	247.76	1.71	-42.26
CC#CCS(=O)(=O)[N-]C(=O)C=CC1=CC(C)=CC(C)=C1	REAL250004836689	0	36	-1.0	-53.71	328.68	5.36	-48.35
CC#CCS(=O)(=O)[N-]C(=O)CN(C)C(=O)COC	REAL250004836690	0	33	-1.0	-61.11	306.82	0.80	-60.31
CC#CCS(=O)(=O)[N-]C(=O)CCC1=CC=CN=C1	REAL250004836691	0	31	-1.0	-50.21	292.18	2.55	-47.66
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=NC=CC=C12	REAL250004836692	0	31	-1.0	-54.53	289.33	3.24	-51.29
CC#CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CN=C2C=C1	REAL250004836693	0	31	-1.0	-54.59	294.68	3.31	-51.28
CC#CCS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)OCC	REAL250004836694	0	34	-1.0	-57.47	309.88	3.45	-54.02
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=C1F	REAL250004836695	0	30	-1.0	-62.53	287.41	2.29	-60.24
CC#CCS(=O)(=O)[N-]C(=O)C1CCCC(C)(C)C1	REAL250004836696	0	38	-1.0	-52.25	312.08	3.96	-48.29
CC#CCS(=O)(=O)[N-]C(=O)C1=CN2C(=O)NN=C2C=C1	REAL250004836697	0	29	-1.0	-51.49	285.81	1.30	-50.19
CC#CCS(=O)(=O)[N-]C(=O)CCC1=CN=CC(F)=C1	REAL250004836698	0	31	-1.0	-47.55	298.61	2.61	-44.94
CC#CCS(=O)(=O)[N-]C(=O)C1CCC2CCCCC2C1	REAL250004836699	0	42	-1.0	-51.78	339.91	5.41	-46.37
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C(F)=C1	REAL250004836700	0	26	-1.0	-48.30	276.14	3.51	-44.79
CC#CCS(=O)(=O)[N-]C(=O)C1=CC2=CN=CN2C=C1	REAL250004836701	0	29	-1.0	-54.67	280.84	4.34	-50.33
CC#CCS(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004836701	1	30	0.0	-67.87	284.26	4.83	-63.04
CC#CCS(=O)(=O)[N-]C(=O)[C@H](C)NC(=O)OC	REAL250004836702	0	30	-1.0	-47.21	285.99	-1.46	-48.67
CC#CCS(=O)(=O)[N-]C(=O)CCCSC(C)(C)C	REAL250004836703	0	38	-1.0	-51.59	338.50	4.53	-47.06
CC#CCS(=O)(=O)[N-]C(=O)CC(C)C1=C(C)ON=C1C	REAL250004836704	0	37	-1.0	-48.09	322.49	3.33	-44.76
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=CC=C21	REAL250004836705	0	31	-1.0	-53.96	289.70	3.24	-50.72
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=CC2=CC=CC=C21	REAL250004836706	0	31	-1.0	-58.73	290.25	3.38	-55.35
CC#CCS(=O)(=O)[N-]C(=O)C(C)=C1CCCC1	REAL250004836707	0	33	-1.0	-54.78	288.43	3.86	-50.92
CC#CCS(=O)(=O)[N-]C(=O)CCC1=CC=NC=C1	REAL250004836708	0	31	-1.0	-49.28	292.22	2.56	-46.72
CC#CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004836709	0	31	-1.0	-53.14	291.52	2.56	-50.58
CC#CCS(=O)(=O)[N-]C(=O)C1=CC2=NC(C)=CC=C2O1	REAL250004836710	0	31	-1.0	-55.67	299.50	2.02	-53.65
C=C(C)C(CC(=O)[N-]S(=O)(=O)CC#CC)OCC	REAL250004836711	0	36	-1.0	-52.36	323.58	3.23	-49.13
CC#CCS(=O)(=O)[N-]C(=O)C(C1=CC=CC=C1)C1CC1	REAL250004836712	0	36	-1.0	-52.92	325.35	5.55	-47.37
CC#CCS(=O)(=O)[N-]C(=O)C(C)C(CC)CC	REAL250004836713	0	37	-1.0	-49.30	301.42	3.62	-45.68
CC#CCS(=O)(=O)[N-]C(=O)CCC1=C(C)N(C)N=C1	REAL250004836714	0	35	-1.0	-52.54	317.62	2.52	-50.02
CC#CCS(=O)(=O)[N-]C(=O)CC1CCC(OC)CC1	REAL250004836715	0	39	-1.0	-51.45	326.16	2.91	-48.54
CC#CCS(=O)(=O)[N-]C(=O)C1CCOC(C)C1	REAL250004836716	0	33	-1.0	-51.39	290.34	1.44	-49.95
CC#CCS(=O)(=O)[N-]C(=O)C=CC1=C(C)N(C)N=C1	REAL250004836717	0	33	-1.0	-56.82	307.69	2.31	-54.51
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=C2C(=C1)N=CN2C	REAL250004836718	0	31	-1.0	-58.36	296.95	3.44	-54.92
CC#CCS(=O)(=O)[N-]C(=O)C(CC)C1=CC=C(F)C=C1	REAL250004836719	0	35	-1.0	-49.25	318.85	4.77	-44.48
CC#CCS(=O)(=O)[N-]C(=O)C(CC)C1CCC(C)CC1	REAL250004836720	0	44	-1.0	-51.28	349.45	6.10	-45.18
CC#CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(CC)O1	REAL250004836721	0	33	-1.0	-54.16	311.91	3.82	-50.34
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=[N+]([O-])C=C1	REAL250004836722	0	26	-1.0	-50.50	260.98	1.55	-48.95
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=NC(SCC)=C1	REAL250004836723	0	32	-1.0	-52.09	313.69	3.19	-48.90
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=NC(N(C)C)=C1	REAL250004836724	0	33	-1.0	-53.50	303.01	2.75	-50.75
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C2N=CNC2=N1	REAL250004836725	0	28	-1.0	-58.30	274.98	1.72	-56.58
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C2N=CN=C2N1	REAL250004836725	1	28	-1.0	-46.06	273.98	1.92	-44.14
CC#CCS(=O)(=O)[N-]C(=O)C1=CC2=NNN=C2N=C1	REAL250004836726	0	27	-1.0	-48.17	268.46	-0.50	-48.67
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)S1	REAL250004836727	0	32	-1.0	-53.94	307.59	4.02	-49.92
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=CC(C(=O)OC)=C1	REAL250004836728	0	31	-1.0	-52.68	303.49	1.80	-50.88
CC#CCS(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=CN=C1	REAL250004836729	0	33	-1.0	-51.00	312.58	2.39	-48.61
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(N(C)C)C=N1	REAL250004836730	0	33	-1.0	-59.40	301.99	1.44	-57.96
CC#CCS(=O)(=O)[N-]C(=O)C1=NC(C)=C(C)N=C1C	REAL250004836731	0	33	-1.0	-55.29	299.31	0.88	-54.41
CC#CCS(=O)(=O)[N-]C(=O)C1CC12CCOC2	REAL250004836732	0	31	-1.0	-51.66	279.83	1.26	-50.40
CC#CCS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=CC=C1	REAL250004836733	0	29	-1.0	-58.83	288.04	4.29	-54.54
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC=CC([N+](=O)[O-])=C1	REAL250004836734	0	31	-1.0	-51.56	304.17	4.19	-47.37
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC=C(CC)C=C1	REAL250004836735	0	35	-1.0	-51.17	318.84	4.96	-46.21
CC#CCS(=O)(=O)[N-]C(=O)C1(C(=O)OC)CC1	REAL250004836736	0	29	-1.0	-50.28	279.00	2.26	-48.02
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C2CC2)O1	REAL250004836737	0	32	-1.0	-52.57	302.12	0.45	-52.12
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC=C2COCC2=C1	REAL250004836738	0	34	-1.0	-50.85	311.92	2.82	-48.03
CC#CCS(=O)(=O)[N-]C(=O)C(C)CCC(C)(C)C	REAL250004836739	0	40	-1.0	-51.17	331.33	4.29	-46.88
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C2N=NN(C)C2=C1	REAL250004836740	0	31	-1.0	-50.44	296.59	1.53	-48.91
CC#CCS(=O)(=O)[N-]C(=O)CC1CCOC(C)(C)C1	REAL250004836741	0	39	-1.0	-49.54	321.60	2.52	-47.02
CC#CCS(=O)(=O)[N-]C(=O)CNC(=O)C1=CC=CO1	REAL250004836742	0	30	-1.0	-50.18	294.52	-0.66	-50.84
CC#CCS(=O)(=O)[N-]C(=O)CN1CCOCC1	REAL250004836743	0	32	-1.0	-50.03	282.42	-1.51	-51.54
CC#CCS(=O)(=O)[N-]C(=O)C(CC)[NH+](CC)CC	REAL250004836744	0	40	0.0	-38.51	317.63	3.48	-35.03
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)C=C1Cl	REAL250004836745	0	32	-1.0	-55.52	305.14	4.62	-50.90
CC#CCS(=O)(=O)[N-]C(=O)C1=COC(C(N)=O)=C1	REAL250004836746	0	27	-1.0	-57.00	274.46	-2.32	-59.32
CC#CCS(=O)(=O)[N-]C(=O)C1CC2(CC(C#N)C2)C1	REAL250004836747	0	34	-1.0	-52.63	312.01	4.05	-48.58
CC#CCS(=O)(=O)[N-]C(=O)CC1CCOC(CC)C1	REAL250004836748	0	39	-1.0	-49.23	328.81	2.96	-46.27
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C2C=CNC2=N1	REAL250004836749	0	29	-1.0	-60.42	280.63	2.11	-58.31
CC#CCS(=O)(=O)[N-]C(=O)C1(C)CCCCCC1	REAL250004836750	0	38	-1.0	-49.04	293.49	4.38	-44.66
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(=O)NC(Cl)=C1	REAL250004836751	0	26	-1.0	-49.94	275.32	0.25	-49.69
CC#CCS(=O)(=O)[N-]C(=O)C1=CSN=C1C	REAL250004836752	0	25	-1.0	-47.36	255.66	1.07	-46.29
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C(=O)OC)=NO1	REAL250004836753	0	28	-1.0	-45.24	287.45	0.87	-44.37
CC#CCS(=O)(=O)[N-]C(=O)C1=NN(C)C(CC)=C1	REAL250004836754	0	32	-1.0	-61.36	298.79	1.83	-59.53
CC#CCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CN=C2N=C1	REAL250004836755	0	29	-1.0	-55.51	284.74	0.43	-55.08
CC#CCS(=O)(=O)[N-]C(=O)C1COCCN1C	REAL250004836756	0	32	-1.0	-50.33	282.61	-1.77	-52.10
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CN2C(=O)NN=C12	REAL250004836757	0	29	-1.0	-54.76	285.16	1.43	-53.33
CC#CCS(=O)(=O)[N-]C(=O)C1(C)CCCOC1	REAL250004836758	0	33	-1.0	-54.38	284.16	1.19	-53.19
C#CCCCCCC(=O)[N-]S(=O)(=O)CC#CC	REAL250004836759	0	33	-1.0	-51.59	307.71	4.17	-47.42
CC#CCS(=O)(=O)[N-]C(=O)C1CC(C)CC(C)C1	REAL250004836760	0	38	-1.0	-51.91	312.75	4.05	-47.86
CC#CCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)C1	REAL250004836761	0	35	-1.0	-51.77	300.17	3.56	-48.21
CC#CCS(=O)(=O)[N-]C(=O)C1=CN(CCC)N=C1	REAL250004836762	0	32	-1.0	-53.18	301.00	2.27	-50.91
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1C1CC1	REAL250004836763	0	32	-1.0	-53.12	295.55	3.43	-49.69
CC#CCS(=O)(=O)[N-]C(=O)[C@@H](C)C1=CC=CC=C1	REAL250004836764	0	32	-1.0	-52.05	292.87	4.05	-48.00
CC#CCS(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=CC=C1	REAL250004836765	0	32	-1.0	-52.04	292.85	4.05	-47.99
CC#CCS(=O)(=O)[N-]C(=O)C1CCOC(CC)C1	REAL250004836766	0	36	-1.0	-51.26	311.12	2.26	-49.00
CC#CCS(=O)(=O)[N-]C(=O)C1=CN(CC(C)C)N=C1	REAL250004836767	0	35	-1.0	-53.52	320.80	3.03	-50.49
CC#CCS(=O)(=O)[N-]C(=O)CCCOC(C)C	REAL250004836768	0	35	-1.0	-51.81	313.23	2.09	-49.72
CC#CCS(=O)(=O)[N-]C(=O)C1=CN(C(C)(C)C)N=C1C	REAL250004836769	0	38	-1.0	-55.44	335.97	3.21	-52.23
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=C(OC(C)C)C=N1	REAL250004836770	0	34	-1.0	-50.73	318.37	-0.49	-51.22
CC#CCS(=O)(=O)[N-]C(=O)C1=CN(CCOC)N=C1C	REAL250004836771	0	36	-1.0	-53.26	331.30	1.12	-52.14
CC#CCS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)N1C	REAL250004836772	0	30	-1.0	-52.74	280.29	0.91	-51.83
C=CCC1(C(=O)[N-]S(=O)(=O)CC#CC)CCC1	REAL250004836773	0	33	-1.0	-51.92	291.43	4.08	-47.84
CC#CCS(=O)(=O)[N-]C(=O)C1=NN2CCCOC2=C1	REAL250004836774	0	31	-1.0	-59.32	290.60	-0.34	-59.66
CC#CCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2C1	REAL250004836775	0	33	-1.0	-51.60	298.28	4.59	-47.01
CC#CCS(=O)(=O)[N-]C(=O)CC1(OC)CCC1	REAL250004836776	0	33	-1.0	-53.58	289.15	1.51	-52.07
CC#CCS(=O)(=O)[N-]C(=O)C1CCCOC1C	REAL250004836777	0	33	-1.0	-48.59	285.98	1.37	-47.22
CC#CCS(=O)(=O)[N-]C(=O)CCC(C)(C)C(C)=O	REAL250004836778	0	36	-1.0	-59.96	312.09	2.74	-57.22
CC#CCS(=O)(=O)[N-]C(=O)C1=C(Cl)C(C)=CS1	REAL250004836779	0	26	-1.0	-53.31	278.32	2.96	-50.35
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CCC2)C=C1	REAL250004836780	0	36	-1.0	-54.43	319.28	5.54	-48.89
CC#CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004836781	0	31	-1.0	-53.14	291.52	2.56	-50.58
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CS1	REAL250004836782	0	23	-1.0	-50.24	261.63	2.39	-47.85
CC#CCS(=O)(=O)[N-]C(=O)CCC1=CC=NC=N1	REAL250004836783	0	30	-1.0	-50.79	286.51	2.35	-48.44
CC#CCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1OCCC	REAL250004836784	0	35	-1.0	-64.52	320.27	3.16	-61.36
CC#CCS(=O)(=O)[N-]C(=O)C1=NC=CN2C=C(C)N=C12	REAL250004836785	0	31	-1.0	-69.19	297.89	2.36	-66.83
CC#CCS(=O)(=O)[N-]C(=O)C1(C)CCCCC1	REAL250004836786	0	35	-1.0	-52.31	291.47	3.39	-48.92
CC#CCS(=O)(=O)[N-]C(=O)C1=CSC(Cl)=C1	REAL250004836787	0	23	-1.0	-51.06	261.76	2.43	-48.63
CC#CCS(=O)(=O)[N-]C(=O)CCCCC1=NNN=C1	REAL250004836788	0	34	-1.0	-51.74	314.13	0.95	-50.79
CC#CCS(=O)(=O)[N-]C(=O)CCCCC1=CNN=N1	REAL250004836788	1	34	-1.0	-55.93	314.23	1.03	-54.90
CC#CCS(=O)(=O)[N-]C(=O)C1CCC(OC)CC1	REAL250004836789	0	36	-1.0	-55.34	304.02	1.89	-53.45
CC#CCS(=O)(=O)[N-]C(=O)C1CCC(=O)C(C)C1(C)C	REAL250004836790	0	40	-1.0	-50.71	323.83	3.32	-47.39
CC#CCS(=O)(=O)[N-]C(=O)C(C)(CC)CCCCC	REAL250004836791	0	43	-1.0	-52.61	351.03	5.04	-47.57
CC#CCS(=O)(=O)[N-]C(=O)CC1=CN(CC)N=C1	REAL250004836792	0	32	-1.0	-53.71	300.30	2.18	-51.53
CC#CCS(=O)(=O)[N-]C(=O)C1=CN(C(C)C)N=C1	REAL250004836793	0	32	-1.0	-53.72	298.13	2.02	-51.70
CC#CCS(=O)(=O)[N-]C(=O)C1CCCC(C(N)=O)C1	REAL250004836794	0	36	-1.0	-52.87	307.32	-0.46	-53.33
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1CC	REAL250004836795	0	35	-1.0	-52.03	311.68	4.67	-47.36
CC#CCS(=O)(=O)[N-]C(=O)C1=NOC2=C1CCCCC2	REAL250004836796	0	35	-1.0	-57.24	305.18	3.26	-53.98
CC#CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C(C)=O)C1(C)C	REAL250004836797	0	37	-1.0	-57.55	317.69	3.41	-54.14
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1OC	REAL250004836798	0	33	-1.0	-60.89	302.29	4.01	-56.88
CC#CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CN1	REAL250004836799	0	28	-1.0	-54.61	270.99	1.93	-52.68
CC#CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC(F)=C2O1	REAL250004836800	0	29	-1.0	-55.78	289.47	3.28	-52.50
CC#CCS(=O)(=O)[N-]C(=O)C1CN(C(C)=O)C1	REAL250004836801	0	30	-1.0	-51.36	282.76	0.27	-51.09
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=NN1CCOC	REAL250004836802	0	33	-1.0	-49.52	307.98	1.00	-48.52
C=CC(C)(CCOC)C(=O)[N-]S(=O)(=O)CC#CC	REAL250004836803	0	36	-1.0	-53.97	312.64	2.08	-51.89
CC#CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](CC)CC1	REAL250004836804	0	38	-1.0	-51.31	317.17	4.35	-46.96
CC#CCS(=O)(=O)[N-]C(=O)C1CC1(C)C(C)C	REAL250004836805	0	35	-1.0	-51.78	294.82	3.55	-48.23
CC#CCS(=O)(=O)[N-]C(=O)C1=NN(CCOC)C=C1	REAL250004836806	0	33	-1.0	-59.30	312.40	0.51	-58.79
CC#CCS(=O)(=O)[N-]C(=O)C1=NN(C)C(OC)=C1	REAL250004836807	0	30	-1.0	-58.54	281.16	-1.05	-59.59
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC	REAL250004836808	0	29	-1.0	-50.47	274.31	1.95	-48.52
CC#CCS(=O)(=O)[N-]C(=O)C1=CC([N+](=O)[O-])=NN1C	REAL250004836809	0	28	-1.0	-44.41	282.99	2.79	-41.62
CC#CCS(=O)(=O)[N-]C(=O)C1=CCCCCC1	REAL250004836810	0	33	-1.0	-54.45	284.53	3.74	-50.71
CC#CCS(=O)(=O)[N-]C(=O)CCN1C=CN=N1	REAL250004836811	0	28	-1.0	-49.01	272.14	0.28	-48.73
CC#CCS(=O)(=O)[N-]C(=O)C1=CN(CCCC)N=C1C	REAL250004836812	0	38	-1.0	-54.41	340.62	3.60	-50.81
CC#CCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CC2=NN1C	REAL250004836813	0	32	-1.0	-54.51	297.51	3.34	-51.17
CC#CCS(=O)(=O)[N-]C(=O)C1CCN(C)C1=O	REAL250004836814	0	30	-1.0	-57.95	277.93	0.50	-57.45
CC#CCS(=O)(=O)[N-]C(=O)C1(OC)CCCCC1	REAL250004836815	0	36	-1.0	-51.48	302.49	2.13	-49.35
CC#CCS(=O)(=O)[N-]C(=O)C1CCCC1(C)C	REAL250004836816	0	35	-1.0	-52.55	294.63	3.41	-49.14
CC#CCS(=O)(=O)[N-]C(=O)CC(C)(C)CC(C)=O	REAL250004836817	0	36	-1.0	-55.71	304.54	2.93	-52.78
CC#CCS(=O)(=O)[N-]C(=O)C1=C2C=NC=CN2N=C1	REAL250004836818	0	28	-1.0	-54.92	275.43	0.77	-54.15
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(CC2CC2)O1	REAL250004836819	0	35	-1.0	-51.73	323.76	1.17	-50.56
CC#CCS(=O)(=O)[N-]C(=O)CC1CC(OCC)C1	REAL250004836820	0	36	-1.0	-54.45	319.08	2.55	-51.90
CC#CCS(=O)(=O)[N-]C(=O)C1=NNC2=C1CCCCC2	REAL250004836821	0	36	-1.0	-60.39	308.92	2.07	-58.32
CC#CCS(=O)(=O)[N-]C(=O)C1=C2CCCCCC2=NN1	REAL250004836821	1	36	-1.0	-51.06	308.95	2.06	-49.00
CC#CCS(=O)(=O)[N-]C(=O)C1CCCC[N@H+]1CCC	REAL250004836822	0	41	0.0	-42.52	324.57	3.99	-38.53
CC#CCS(=O)(=O)[N-]C(=O)C1CCCC[N@@H+]1CCC	REAL250004836822	1	41	0.0	-41.47	332.81	4.23	-37.24
CC#CCS(=O)(=O)[N-]C(=O)C1CCCCN1CCC	REAL250004836822	1	40	-1.0	-53.92	329.99	2.04	-51.88
CC#CCS(=O)(=O)[N-]C(=O)C[C@H]1C[C@@H](C(C)=O)C1(C)C	REAL250004836823	0	40	-1.0	-51.26	339.03	4.13	-47.13
CC#CCS(=O)(=O)[N-]C(=O)C1(C)CNC(=O)C1	REAL250004836824	0	30	-1.0	-47.30	276.35	-1.41	-48.71
C=CCC(C(=O)[N-]S(=O)(=O)CC#CC)C1=CC=CC=C1	REAL250004836825	0	36	-1.0	-51.49	322.38	5.85	-45.64
CC#CCS(=O)(=O)[N-]C(=O)C=CC1=CN=C(OC)N=C1	REAL250004836826	0	32	-1.0	-51.37	307.78	-1.24	-52.61
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC=CC(COC)=C1	REAL250004836827	0	36	-1.0	-52.03	331.01	3.24	-48.79
CC#CCS(=O)(=O)[N-]C(=O)CCC1=CC=NN1C	REAL250004836828	0	32	-1.0	-48.99	297.61	1.87	-47.12
CC#CCS(=O)(=O)[N-]C(=O)C1=COC(CC)=N1	REAL250004836829	0	28	-1.0	-54.88	274.29	-1.14	-56.02
CC#CCS(=O)(=O)[N-]C(=O)C1=COC(OCC)=N1	REAL250004836830	0	29	-1.0	-53.34	285.60	-2.72	-56.06
CC#CCS(=O)(=O)[N-]C(=O)C1CCCCS1(=O)=O	REAL250004836831	0	32	-1.0	-65.97	297.66	-0.84	-66.81
CC#CCS(=O)(=O)[N-]C(=O)[C@H](C)OCC1=CC=CC=C1	REAL250004836832	0	36	-1.0	-55.32	330.65	4.51	-50.81
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(=O)NC(C2CC2)=C1	REAL250004836833	0	33	-1.0	-56.56	308.21	2.09	-54.47
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC(Cl)=C1	REAL250004836834	0	28	-1.0	-47.57	287.21	2.20	-45.37
CC#CCS(=O)(=O)[N-]C(=O)CC1C=CCCC1	REAL250004836835	0	33	-1.0	-52.38	288.09	3.67	-48.71
CC#CCS(=O)(=O)[N-]C(=O)C[N@@H+](C)CCCCCC	REAL250004836837	0	43	0.0	-42.34	355.24	4.99	-37.35
CC#CCS(=O)(=O)[N-]C(=O)C[N@H+](C)CCCCCC	REAL250004836837	1	43	0.0	-42.32	355.25	4.99	-37.33
CC#CCS(=O)(=O)[N-]C(=O)CN(C)CCCCCC	REAL250004836837	1	42	-1.0	-49.87	353.40	2.73	-47.14
CC#CCS(=O)(=O)[N-]C(=O)C(C)(C)CCC(C)=O	REAL250004836838	0	36	-1.0	-62.17	315.17	2.90	-59.27
CC#CCS(=O)(=O)[N-]C(=O)CC1CCCC1C	REAL250004836839	0	35	-1.0	-51.03	293.52	3.55	-47.48
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC(F)=CC=C1OC	REAL250004836840	0	33	-1.0	-53.32	310.66	2.95	-50.37
CC#CCS(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=CC=N1	REAL250004836841	0	33	-1.0	-54.63	314.06	2.51	-52.12
CC#CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1	REAL250004836842	0	32	-1.0	-51.97	292.86	4.05	-47.92
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC(S(C)=O)=C1	REAL250004836843	0	31	-1.0	-54.08	305.77	1.52	-52.56
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=C(OCC)C=N1	REAL250004836844	0	31	-1.0	-50.42	298.24	-1.41	-51.83
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C(Cl)=C1	REAL250004836845	0	27	-1.0	-47.35	289.74	3.75	-43.60
CC#CCS(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)C(CC)=C1	REAL250004836846	0	35	-1.0	-49.36	320.22	3.16	-46.20
CC#CCS(=O)(=O)[N-]C(=O)CC1CC1(Cl)Cl	REAL250004836847	0	26	-1.0	-49.80	278.32	3.09	-46.71
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C)=N1	REAL250004836848	0	31	-1.0	-58.83	292.51	2.31	-56.52
CC#CCS(=O)(=O)[N-]C(=O)C1=CC2=C(C=N1)CCCC2	REAL250004836849	0	35	-1.0	-58.25	312.15	3.52	-54.73
CC#CCS(=O)(=O)[N-]C(=O)C1CCCC(F)(F)C1	REAL250004836851	0	32	-1.0	-49.64	289.22	3.20	-46.44
CC#CCS(=O)(=O)[N-]C(=O)C1=C2N=NN(C)C2=NC=C1	REAL250004836853	0	30	-1.0	-63.70	291.55	0.75	-62.95
CC#CCS(=O)(=O)[N-]C(=O)C1(COCC)CC1	REAL250004836854	0	33	-1.0	-55.16	298.86	2.74	-52.42
CC#CCS(=O)(=O)[N-]C(=O)C1OC(C)CC1C	REAL250004836855	0	33	-1.0	-55.79	287.48	2.71	-53.08
CC#CCS(=O)(=O)[N-]C(=O)COC1=CSC=C1	REAL250004836856	0	27	-1.0	-52.49	275.68	2.29	-50.20
CC#CCS(=O)(=O)[N-]C(=O)C1CCCCC1CC	REAL250004836857	0	38	-1.0	-50.81	306.08	4.04	-46.77
CC#CCS(=O)(=O)[N-]C(=O)C1CC1C1=CC=CC(F)=C1	REAL250004836858	0	33	-1.0	-54.25	302.25	4.80	-49.45
CC#CCS(=O)(=O)[N-]C(=O)C(C)(CC)CCC	REAL250004836859	0	37	-1.0	-52.87	308.03	3.48	-49.39
CC#CCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCCCC1	REAL250004836860	0	35	-1.0	-49.20	301.88	3.56	-45.64
CC#CCS(=O)(=O)[N-]C(=O)C1CC[NH+](C2CC2)CC1	REAL250004836861	0	39	0.0	-58.53	326.31	4.31	-54.22
CC#CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004836862	0	26	-1.0	-50.97	259.07	2.22	-48.75
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)S1	REAL250004836863	0	26	-1.0	-47.44	283.22	3.25	-44.19
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1C1CC1	REAL250004836864	0	34	-1.0	-49.24	312.54	3.16	-46.08
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1C	REAL250004836865	0	29	-1.0	-51.06	283.45	3.99	-47.07
CC#CCS(=O)(=O)[N-]C(=O)C1CCCOCC1	REAL250004836866	0	33	-1.0	-51.47	281.71	1.34	-50.13
CC#CCS(=O)(=O)[N-]C(=O)C1=NC(C)=C(C)S1	REAL250004836867	0	28	-1.0	-57.52	280.38	1.22	-56.30
CC#CCS(=O)(=O)[N-]C(=O)C1CCCC2=NN(C)C=C21	REAL250004836868	0	36	-1.0	-53.43	315.89	3.16	-50.27
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C#N)=C1	REAL250004836869	0	27	-1.0	-45.43	275.01	2.14	-43.29
CC#CCS(=O)(=O)[N-]C(=O)CC1CCC(F)(F)C1	REAL250004836870	0	32	-1.0	-47.93	292.32	3.34	-44.59
CC#CCS(=O)(=O)[N-]C(=O)CCCC1CCOCC1	REAL250004836871	0	39	-1.0	-50.38	330.77	2.89	-47.49
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2CCC2)=C1	REAL250004836872	0	36	-1.0	-56.12	319.29	5.51	-50.61
CC#CCS(=O)(=O)[N-]C(=O)C(OC)C1=CN(C)N=C1	REAL250004836873	0	33	-1.0	-57.47	311.81	1.31	-56.16
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C(C)=O)=C1	REAL250004836874	0	34	-1.0	-50.81	312.19	4.11	-46.70
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC(F)F	REAL250004836875	0	29	-1.0	-46.49	287.45	2.21	-44.28
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C2CC2)S1	REAL250004836876	0	32	-1.0	-52.44	308.55	2.80	-49.64
CC#CCS(=O)(=O)[N-]C(=O)C1CCC(F)(F)C1	REAL250004836877	0	29	-1.0	-48.32	272.80	2.59	-45.73
CC#CCS(=O)(=O)[N-]C(=O)CC1=C(C)SC(C)=N1	REAL250004836878	0	31	-1.0	-54.75	302.20	1.93	-52.82
CC#CCS(=O)(=O)[N-]C(=O)CCC1=NC(C)=CS1	REAL250004836879	0	31	-1.0	-50.77	303.93	2.03	-48.74
CC#CCS(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C	REAL250004836880	0	37	0.0	-42.03	298.01	2.89	-39.14
CC#CCS(=O)(=O)[N-]C(=O)[C@H](C(C)C)N(C)C	REAL250004836880	1	36	-1.0	-52.14	302.48	1.06	-51.08
CC#CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=NC=C2N=C1	REAL250004836881	0	30	-1.0	-49.03	289.78	1.55	-47.48
CC#CCS(=O)(=O)[N-]C(=O)C(C1=CC=CN=C1)C(C)C	REAL250004836882	0	37	-1.0	-52.87	322.38	4.03	-48.84
CC#CCS(=O)(=O)[N-]C(=O)C1=C(CC)OC=C1	REAL250004836883	0	29	-1.0	-54.27	275.79	2.38	-51.89
CC#CCS(=O)(=O)[N-]C(=O)C1C(C)C1C1=CC=CC=C1	REAL250004836884	0	36	-1.0	-53.34	319.78	5.35	-47.99
CC#CCS(=O)(=O)[N-]C(=O)CC(C)(C)C(F)(F)F	REAL250004836885	0	31	-1.0	-42.72	284.07	2.58	-40.14
CC#CCS(=O)(=O)[N-]C(=O)C1=NC=CN=C1SCC	REAL250004836886	0	31	-1.0	-57.07	304.12	1.23	-55.84
CC#CCS(=O)(=O)[N-]C(=O)C1=NN(CC(F)F)C=C1	REAL250004836887	0	29	-1.0	-58.92	291.69	1.75	-57.17
CC#CCS(=O)(=O)[N-]C(=O)C1=COC(C2CCC2)=N1	REAL250004836888	0	32	-1.0	-54.71	300.82	0.18	-54.53
CC#CCS(=O)(=O)[N-]C(=O)CC1CCCOC1	REAL250004836889	0	33	-1.0	-52.00	286.77	1.40	-50.60
CC#CCS(=O)(=O)[N-]C(=O)CCC1=CN=CC=N1	REAL250004836890	0	30	-1.0	-51.69	286.33	0.69	-51.00
CC#CCS(=O)(=O)[N-]C(=O)C1CCC2=C(C1)N(C)N=C2	REAL250004836891	0	36	-1.0	-50.37	318.02	2.90	-47.47
CC#CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1=CC=CC(F)=C1	REAL250004836892	0	33	-1.0	-50.85	310.28	4.96	-45.89
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)N(C)C=C1	REAL250004836893	0	30	-1.0	-59.94	277.94	2.89	-57.05
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C2OC(C)=NC2=C1	REAL250004836894	0	31	-1.0	-56.68	297.15	0.61	-56.07
CC#CCS(=O)(=O)[N-]C(=O)C1=C2N=C(C)OC2=CC=C1	REAL250004836895	0	31	-1.0	-66.54	296.75	0.81	-65.73
CC#CCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCOCC1	REAL250004836896	0	39	-1.0	-52.60	314.97	2.16	-50.44
CC#CCS(=O)(=O)[N-]C(=O)C1CCOCC1C	REAL250004836897	0	33	-1.0	-50.99	285.77	1.19	-49.80
CC#CCS(=O)(=O)[N-]C(=O)C1CC2CCCC(C2)C1	REAL250004836898	0	39	-1.0	-52.71	312.48	4.46	-48.25
CC#CCS(=O)(=O)[N-]C(=O)C1=NSC(C)=C1	REAL250004836899	0	25	-1.0	-55.53	260.50	1.10	-54.43
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)OC=C1	REAL250004836900	0	32	-1.0	-54.74	295.79	3.00	-51.74
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=CC(CC)=C1	REAL250004836901	0	31	-1.0	-52.29	291.48	2.56	-49.73
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)N=C1	REAL250004836902	0	25	-1.0	-46.88	265.40	1.58	-45.30
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC(N(C)C)=C1	REAL250004836903	0	34	-1.0	-56.96	304.68	3.32	-53.64
CC#CCS(=O)(=O)[N-]C(=O)C1=COC(C2CC2)=N1	REAL250004836904	0	29	-1.0	-55.18	284.27	-0.32	-55.50
CC#CCS(=O)(=O)[N-]C(=O)C1(SC)CCC1	REAL250004836905	0	30	-1.0	-50.39	284.43	2.96	-47.43
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)O1	REAL250004836906	0	28	-1.0	-48.86	281.70	1.51	-47.35
CC#CCS(=O)(=O)[N-]C(=O)C1CC(=O)C2=CC=CC=C21	REAL250004836907	0	32	-1.0	-50.89	300.73	3.64	-47.25
CC#CCS(=O)(=O)[N-]C(=O)CN1C=CC(C)=CC1=O	REAL250004836908	0	32	-1.0	-60.98	301.57	2.80	-58.18
CC#CCS(=O)(=O)[N-]C(=O)C1CCC(=O)C2=CC=CN21	REAL250004836909	0	33	-1.0	-47.04	300.53	3.35	-43.69
CC#CCS(=O)(=O)[N-]C(=O)CCOCC(F)F	REAL250004836910	0	29	-1.0	-50.35	284.47	0.90	-49.45
CC#CCS(=O)(=O)[N-]C(=O)C(F)CC1CCCCC1	REAL250004836911	0	38	-1.0	-49.22	324.24	4.53	-44.69
CC#CCS(=O)(=O)[N-]C(=O)CC1CCC(=O)C1C	REAL250004836912	0	34	-1.0	-47.81	302.77	2.84	-44.97
CC#CCS(=O)(=O)[N-]C(=O)CC1CCCC(OC)C1	REAL250004836913	0	39	-1.0	-54.30	326.17	2.91	-51.39
CC#CCS(=O)(=O)[N-]C(=O)C1CC2=CC=C(F)C=C21	REAL250004836914	0	30	-1.0	-50.94	287.63	4.14	-46.80
CC#CCS(=O)(=O)[N-]C(=O)CC(C)(C)C1CCCCC1	REAL250004836915	0	44	-1.0	-48.50	338.53	5.05	-43.45
CC#CCS(=O)(=O)[N-]C(=O)CC1OCCCO1	REAL250004836916	0	31	-1.0	-52.17	281.26	0.88	-51.29
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1CC(C)C	REAL250004836917	0	38	-1.0	-54.55	327.13	5.47	-49.08
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=NC(C)=C1	REAL250004836918	0	28	-1.0	-51.28	270.34	1.78	-49.50
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)N=C1OCC	REAL250004836919	0	35	-1.0	-59.69	322.04	2.28	-57.41
CC#CCS(=O)(=O)[N-]C(=O)C(C)(C)C(F)F	REAL250004836920	0	28	-1.0	-47.51	265.99	1.93	-45.58
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)C=C1Cl	REAL250004836921	0	32	-1.0	-51.97	311.59	4.62	-47.35
CC#CCS(=O)(=O)[N-]C(=O)C1=CN(C(C)(C)C)N=N1	REAL250004836922	0	34	-1.0	-55.25	313.11	1.09	-54.16
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(Cl)C=C1C	REAL250004836923	0	32	-1.0	-49.38	305.00	4.65	-44.73
CC#CCS(=O)(=O)[N-]C(=O)COC1CCC(C)CC1	REAL250004836924	0	39	-1.0	-54.84	331.17	4.12	-50.72
CC#CCS(=O)(=O)[N-]C(=O)C1(OC)CCCC1	REAL250004836926	0	33	-1.0	-51.65	285.56	1.35	-50.30
CC#CCS(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=C1	REAL250004836927	0	31	-1.0	-58.80	294.63	3.76	-55.04
CC#CCS(=O)(=O)[N-]C(=O)C1=NC=C(C)C=C1OC	REAL250004836928	0	32	-1.0	-63.85	298.36	2.07	-61.78
CC#CCS(=O)(=O)[N-]C(=O)CCC(=O)C1=CN(C)N=C1	REAL250004836929	0	34	-1.0	-53.17	322.58	2.02	-51.15
CC#CCS(=O)(=O)[N-]C(=O)C(OC)C(C)CC	REAL250004836930	0	35	-1.0	-53.92	301.68	2.41	-51.51
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC=C(C(N)=O)C=C1	REAL250004836931	0	33	-1.0	-54.01	310.49	0.31	-53.70
CC#CCS(=O)(=O)[N-]C(=O)CC1=C(C)C=CC=C1Cl	REAL250004836932	0	32	-1.0	-52.25	307.01	4.48	-47.77
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC=CC(C)=C1Cl	REAL250004836933	0	32	-1.0	-52.51	308.91	4.54	-47.97
CC#CCS(=O)(=O)[N-]C(=O)CCC(=O)OC(C)(C)C	REAL250004836934	0	37	-1.0	-48.40	326.31	3.36	-45.04
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=CC(OC)=N1	REAL250004836935	0	28	-1.0	-50.30	276.43	-2.34	-52.64
CC#CCS(=O)(=O)[N-]C(=O)C1=C(Cl)OC=C1	REAL250004836936	0	23	-1.0	-52.64	250.98	1.40	-51.24
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1Cl	REAL250004836937	0	29	-1.0	-54.66	287.50	4.08	-50.58
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC=C(OC)C=N1	REAL250004836938	0	32	-1.0	-56.57	298.99	1.16	-55.41
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH+](C)C)=C1	REAL250004836939	0	38	0.0	-69.47	331.97	4.84	-64.63
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C2OC(=O)NC2=C1	REAL250004836940	0	29	-1.0	-48.85	285.33	0.45	-48.40
CC#CCS(=O)(=O)[N-]C(=O)C1(OCC)CCCC1	REAL250004836941	0	36	-1.0	-51.74	307.26	2.34	-49.40
CC#CCS(=O)(=O)[N-]C(=O)C1=C(CC(N)=O)OC=C1	REAL250004836942	0	30	-1.0	-60.41	292.06	-1.56	-61.97
CC#CCS(=O)(=O)[N-]C(=O)[C@@H](NC(C)=O)[C@@H](C)CC	REAL250004836943	0	38	-1.0	-49.14	324.50	1.06	-48.08
CC#CCS(=O)(=O)[N-]C(=O)C1=C2CCCC2=CO1	REAL250004836944	0	30	-1.0	-57.50	281.39	2.76	-54.74
CC#CCS(=O)(=O)[N-]C(=O)C1=C2CCOCC2=CO1	REAL250004836945	0	31	-1.0	-56.33	287.94	0.88	-55.45
CC#CCS(=O)(=O)[N-]C(=O)C1CCOC1CC	REAL250004836946	0	33	-1.0	-51.69	287.47	1.30	-50.39
CC#CCS(=O)(=O)[N-]C(=O)COCC1=NC=C(C)O1	REAL250004836947	0	32	-1.0	-58.76	307.83	-0.66	-59.42
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=C(COC)S1	REAL250004836948	0	29	-1.0	-52.45	295.32	-0.25	-52.70
CC#CCS(=O)(=O)[N-]C(=O)C1CCC(=O)N1C	REAL250004836949	0	30	-1.0	-51.35	275.49	0.52	-50.83
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C(C)C)=N1	REAL250004836950	0	34	-1.0	-55.25	314.68	0.28	-54.97
CC#CCS(=O)(=O)[N-]C(=O)CCCCC(C)(C)C	REAL250004836951	0	40	-1.0	-49.79	335.66	4.56	-45.23
CC#CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)C(F)=C1	REAL250004836952	0	30	-1.0	-49.96	298.57	4.16	-45.80
CC#CCS(=O)(=O)[N-]C(=O)CCCOC(C)(C)C	REAL250004836953	0	38	-1.0	-51.94	327.26	2.48	-49.46
CC#CCS(=O)(=O)[N-]C(=O)C1=CSC(C)=C1	REAL250004836954	0	26	-1.0	-54.78	266.59	2.62	-52.16
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1OC(C)C	REAL250004836955	0	35	-1.0	-59.86	320.57	2.59	-57.27
CC#CCS(=O)(=O)[N-]C(=O)C1CCCC2CCCCC21	REAL250004836956	0	42	-1.0	-52.43	335.24	5.32	-47.11
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)C(C)=CO1	REAL250004836957	0	29	-1.0	-54.94	274.06	2.12	-52.82
CC#CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004836958	0	33	-1.0	-53.26	303.86	4.89	-48.37
CC#CCS(=O)(=O)[N-]C(=O)C(C1CCC1)C1CCC1	REAL250004836959	0	39	-1.0	-51.84	326.73	5.48	-46.36
CC#CCS(=O)(=O)[N-]C(=O)C1=C(Cl)C=CS1	REAL250004836960	0	23	-1.0	-52.84	258.46	2.35	-50.49
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C(C)C)=C1	REAL250004836961	0	35	-1.0	-53.55	320.08	3.88	-49.67
CC#CCS(=O)(=O)[N-]C(=O)CC1=COC2=CC=CC=C12	REAL250004836962	0	32	-1.0	-54.82	303.87	3.88	-50.94
CC#CCS(=O)(=O)[N-]C(=O)COCC1=CC=NN1C	REAL250004836963	0	33	-1.0	-56.40	311.26	1.49	-54.91
CC#CCS(=O)(=O)[N-]C(=O)C1(COC)CCC1	REAL250004836964	0	33	-1.0	-54.95	292.47	1.96	-52.99
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)N=C1C	REAL250004836965	0	28	-1.0	-46.65	281.69	2.17	-44.48
CC#CCS(=O)(=O)[N-]C(=O)C1=COC(CCC)=N1	REAL250004836966	0	31	-1.0	-54.40	295.79	-0.37	-54.77
CC#CCS(=O)(=O)[N-]C(=O)C1=COC(CC2CC2)=N1	REAL250004836967	0	32	-1.0	-54.54	305.90	0.41	-54.13
CC#CCS(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004836968	0	30	0.0	-60.18	284.00	4.83	-55.35
CC#CCS(=O)(=O)[N-]C(=O)C1=CN2C=NC=C2C=C1	REAL250004836968	1	29	-1.0	-49.82	280.58	4.32	-45.50
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)OC=C1C	REAL250004836969	0	29	-1.0	-56.05	280.17	2.28	-53.77
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=NC=C21	REAL250004836970	0	30	-1.0	-52.41	284.73	1.44	-50.97
CC#CCS(=O)(=O)[N-]C(=O)C1(OC)CCOCC1	REAL250004836971	0	34	-1.0	-51.43	284.31	1.47	-49.96
CC#CCS(=O)(=O)[N-]C(=O)C1=C(COC)N=CS1	REAL250004836972	0	29	-1.0	-53.99	290.38	-0.39	-54.38
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C2C=CCCC2=C1	REAL250004836973	0	34	-1.0	-56.24	308.69	5.33	-50.91
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)C=CO1	REAL250004836974	0	32	-1.0	-56.02	294.78	2.82	-53.20
CC#CCS(=O)(=O)[N-]C(=O)C(C)(C)CSC	REAL250004836975	0	32	-1.0	-48.91	296.15	2.79	-46.12
CC#CCS(=O)(=O)[N-]C(=O)CC1(C)CC1(Cl)Cl	REAL250004836976	0	29	-1.0	-50.36	297.15	3.53	-46.83
CC#CCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1COC	REAL250004836977	0	33	-1.0	-58.13	309.76	0.24	-57.89
CC#CCS(=O)(=O)[N-]C(=O)C1=NN(C)C(Cl)=C1	REAL250004836978	0	26	-1.0	-54.50	273.42	0.95	-53.55
CC#CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=NC=C2S1	REAL250004836979	0	28	-1.0	-50.94	286.53	2.51	-48.43
CC#CCS(=O)(=O)[N-]C(=O)C=CC1(C)CCOCC1	REAL250004836980	0	37	-1.0	-53.17	313.57	2.20	-50.97
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCCN12	REAL250004836981	0	33	-1.0	-55.92	295.52	3.26	-52.66
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C(N)=O)C=N1	REAL250004836982	0	32	-1.0	-55.62	300.39	-1.51	-57.13
CC#CCS(=O)(=O)[N-]C(=O)C1(C)CC=CCC1	REAL250004836983	0	33	-1.0	-51.21	286.31	3.34	-47.87
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OC(C)C2	REAL250004836984	0	34	-1.0	-64.13	309.44	4.38	-59.75
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)N=C1C(C)C	REAL250004836985	0	37	-1.0	-53.44	329.57	3.58	-49.86
CC#CCS(=O)(=O)[N-]C(=O)C1=CN(CC2CC2)N=N1	REAL250004836986	0	32	-1.0	-54.80	305.85	1.57	-53.23
CC#CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CN=C2S1	REAL250004836987	0	28	-1.0	-55.00	286.53	2.38	-52.62
CC#CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=NC=C2C=C1	REAL250004836988	0	31	-1.0	-54.13	294.56	3.43	-50.70
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C2=C1CCC2	REAL250004836989	0	36	-1.0	-57.87	316.41	5.41	-52.46
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)SC=C1	REAL250004836990	0	26	-1.0	-53.45	262.87	2.55	-50.90
CC#CCS(=O)(=O)[N-]C(=O)C1=NN(C(C)C)C(C)=C1	REAL250004836991	0	35	-1.0	-62.22	318.95	2.63	-59.59
CC#CCS(=O)(=O)[N-]C(=O)CCC1=NN(C)N=C1	REAL250004836992	0	31	-1.0	-51.58	294.20	0.49	-51.09
CC#CCS(=O)(=O)[N-]C(=O)C(CC)CC(F)(F)F	REAL250004836993	0	31	-1.0	-44.49	286.42	3.43	-41.06
CC#CCS(=O)(=O)[N-]C(=O)CC1CCC2CC21	REAL250004836994	0	33	-1.0	-50.56	287.55	3.82	-46.74
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC(C)=CC=C1F	REAL250004836995	0	32	-1.0	-54.59	302.77	4.23	-50.36
CC#CCS(=O)(=O)[N-]C(=O)CCC1=CN=CC(C)=C1	REAL250004836996	0	34	-1.0	-50.14	313.64	3.19	-46.95
CC#CCS(=O)(=O)[N-]C(=O)CCC1=CN=CN=C1	REAL250004836997	0	30	-1.0	-48.26	286.98	2.34	-45.92
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C(C)C)O1	REAL250004836998	0	34	-1.0	-51.90	312.96	0.22	-51.68
CC#CCS(=O)(=O)[N-]C(=O)C(CC(C)C)CC(C)C	REAL250004836999	0	43	-1.0	-50.22	347.37	5.70	-44.52
CC#CCS(=O)(=O)[N-]C(=O)CCCC(=O)C1CC1	REAL250004837000	0	34	-1.0	-58.68	313.25	3.60	-55.08
CC#CCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCC1	REAL250004837001	0	35	-1.0	-52.74	294.99	3.44	-49.30
CC#CCS(=O)(=O)[N-]C(=O)C1CC12CCSCC2	REAL250004837002	0	34	-1.0	-51.49	305.67	3.95	-47.54
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)N=CS1	REAL250004837003	0	31	-1.0	-51.85	298.03	1.91	-49.94
CC#CCS(=O)(=O)[N-]C(=O)C1=CN2N=CC=C2N=C1C	REAL250004837004	0	31	-1.0	-48.84	292.04	3.14	-45.70
CC#CCS(=O)(=O)[N-]C(=O)CSC(F)F	REAL250004837005	0	23	-1.0	-48.86	252.15	1.38	-47.48
CC#CCS(=O)(=O)[N-]C(=O)CN1C=C(C(C)=O)N=N1	REAL250004837006	0	30	-1.0	-54.14	296.55	0.04	-54.10
CC#CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)C	REAL250004837007	0	35	-1.0	-52.39	308.15	4.06	-48.33
CC#CCS(=O)(=O)[N-]C(=O)CCC1CCC(=O)N1	REAL250004837008	0	33	-1.0	-54.42	299.65	0.01	-54.41
CC#CCS(=O)(=O)[N-]C(=O)C1CCC(C)C(C)C1	REAL250004837009	0	38	-1.0	-52.04	309.12	3.95	-48.09
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CC#CC	REAL250004837010	0	31	-1.0	-49.46	283.96	1.14	-48.32
CC#CCS(=O)(=O)[N-]C(=O)CC1CCOCC1OC	REAL250004837011	0	37	-1.0	-50.26	318.50	0.45	-49.81
CC#CCS(=O)(=O)[N-]C(=O)C1CCCC1CCC	REAL250004837012	0	38	-1.0	-53.24	321.42	4.51	-48.73
CC#CCS(=O)(=O)[N-]C(=O)C1=C(Cl)N(C)N=C1	REAL250004837013	0	26	-1.0	-51.25	271.72	0.97	-50.28
CC#CCS(=O)(=O)[N-]C(=O)CCC(C)(C)[N+](=O)[O-]	REAL250004837014	0	33	-1.0	-52.66	298.97	2.55	-50.11
CC#CCS(=O)(=O)[N-]C(=O)CCCC(=O)C(C)(C)C	REAL250004837015	0	39	-1.0	-58.34	339.50	3.83	-54.51
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCCC2	REAL250004837017	0	36	-1.0	-56.67	310.48	5.37	-51.30
CC#CCS(=O)(=O)[N-]C(=O)C(CC1=CC=CC=C1)OC	REAL250004837018	0	36	-1.0	-52.47	329.86	4.34	-48.13
CC#CCS(=O)(=O)[N-]C(=O)C1=COC2=C1C(=O)CCC2	REAL250004837019	0	32	-1.0	-71.48	298.22	3.85	-67.63
CC#CCS(=O)(=O)[N-]C(=O)C1CCCC1CC	REAL250004837020	0	35	-1.0	-52.83	295.22	3.56	-49.27
CC#CCS(=O)(=O)[N-]C(=O)C=CC1CCOC1	REAL250004837021	0	31	-1.0	-51.41	285.65	1.22	-50.19
CC#CCS(=O)(=O)[N-]C(=O)C1=NN2CCCC2=C1	REAL250004837022	0	30	-1.0	-63.54	281.26	1.44	-62.10
CC#CCS(=O)(=O)[N-]C(=O)C1(C)CCCC1C	REAL250004837023	0	35	-1.0	-52.84	292.76	3.78	-49.06
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)NC(C#N)=C1	REAL250004837024	0	28	-1.0	-50.41	279.07	1.54	-48.87
CC#CCS(=O)(=O)[N-]C(=O)C1=C2CCCN2N=C1	REAL250004837025	0	30	-1.0	-57.31	281.70	1.44	-55.87
CC#CCS(=O)(=O)[N-]C(=O)C(C)(C)C(C)(F)F	REAL250004837026	0	31	-1.0	-57.66	279.40	2.33	-55.33
CC#CCS(=O)(=O)[N-]C(=O)[C@@H](NC(C)=O)C(C)(C)C	REAL250004837027	0	38	-1.0	-48.00	320.56	1.55	-46.45
CC#CCS(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CCC1	REAL250004837028	0	29	-1.0	-48.37	277.14	2.93	-45.44
CC#CCS(=O)(=O)[N-]C(=O)CCC1=NN(C)C=C1	REAL250004837029	0	32	-1.0	-55.21	300.16	2.02	-53.19
CC#CCS(=O)(=O)[N-]C(=O)CC1=C(C)N(CC)N=C1C	REAL250004837030	0	38	-1.0	-55.03	338.62	3.14	-51.89
CC#CCS(=O)(=O)[N-]C(=O)CC1=C(C)N(C)N=C1	REAL250004837031	0	32	-1.0	-54.03	297.26	1.76	-52.27
CC#CCS(=O)(=O)[N-]C(=O)C1=NC=C(C#N)C=C1C	REAL250004837032	0	29	-1.0	-49.75	287.05	1.94	-47.81
CC#CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)C(C)=C1	REAL250004837033	0	33	-1.0	-50.74	312.56	4.73	-46.01
CC#CCS(=O)(=O)[N-]C(=O)C1CCCC(OC)C1	REAL250004837034	0	36	-1.0	-50.84	304.03	1.89	-48.95
CC#CCS(=O)(=O)[N-]C(=O)C1=NN(CC)N=C1	REAL250004837035	0	28	-1.0	-52.93	274.13	-0.19	-53.12
CC#CCS(=O)(=O)[N-]C(=O)CCNC(=O)NC	REAL250004837036	0	31	-1.0	-57.77	291.60	-2.49	-60.26
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)ON=C1C1CC1	REAL250004837037	0	32	-1.0	-51.32	306.19	3.30	-48.02
CC#CCS(=O)(=O)[N-]C(=O)C1=NC2=NC=CN=C2C=C1	REAL250004837038	0	29	-1.0	-60.12	285.52	0.34	-59.78
CC#CCS(=O)(=O)[N-]C(=O)C1=NN(C(C)(C)C)C=N1	REAL250004837039	0	34	-1.0	-63.95	312.19	3.07	-60.88
CC#CCS(=O)(=O)[N-]C(=O)C(C)C(C)(F)F	REAL250004837040	0	28	-1.0	-56.06	264.04	1.96	-54.10
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=NN1CC	REAL250004837041	0	28	-1.0	-46.76	269.34	0.55	-46.21
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)N=C1C	REAL250004837042	0	37	-1.0	-51.52	324.95	3.57	-47.95
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)N=C1C	REAL250004837043	0	35	-1.0	-51.55	314.59	3.78	-47.77
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)N=CN2C	REAL250004837044	0	32	-1.0	-63.45	301.88	4.27	-59.18
CC#CCS(=O)(=O)[N-]C(=O)C1=NN(CC)N=C1C	REAL250004837045	0	31	-1.0	-53.41	292.73	0.37	-53.04
CC#CCS(=O)(=O)[N-]C(=O)CCN1C=NC=CC1=O	REAL250004837046	0	31	-1.0	-54.93	296.14	2.32	-52.61
CC#CCS(=O)(=O)[N-]C(=O)C1=CSC(C(C)=O)=C1	REAL250004837047	0	28	-1.0	-60.04	286.70	2.36	-57.68
CC#CCS(=O)(=O)[N-]C(=O)C(F)=C1CCCC1	REAL250004837048	0	30	-1.0	-51.12	277.39	3.18	-47.94
CC#CCS(=O)(=O)[N-]C(=O)C1CC2CCC1CC2	REAL250004837049	0	36	-1.0	-52.36	294.26	3.89	-48.47
CC#CCS(=O)(=O)[N-]C(=O)C1=C2C=C(C)C=CN2N=C1	REAL250004837050	0	32	-1.0	-61.92	301.73	3.25	-58.67
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)N(C(C)C)C=C1	REAL250004837051	0	36	-1.0	-59.30	318.83	4.32	-54.98
CC#CCS(=O)(=O)[N-]C(=O)C(F)=CC1CCCCC1	REAL250004837052	0	36	-1.0	-49.19	317.90	4.48	-44.71
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C)=CS1	REAL250004837053	0	26	-1.0	-53.57	266.38	2.53	-51.04
CC#CCS(=O)(=O)[N-]C(=O)CC1=CNC2=CN=CC=C12	REAL250004837054	0	32	-1.0	-55.12	302.58	1.82	-53.30
CC#CCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1Cl	REAL250004837055	0	25	-1.0	-57.27	261.96	1.52	-55.75
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)OC=N1	REAL250004837056	0	29	-1.0	-57.44	280.59	-0.29	-57.73
CC#CCS(=O)(=O)[N-]C(=O)C1=C(F)C=CS1	REAL250004837057	0	23	-1.0	-57.46	249.85	1.92	-55.54
CC#CCS(=O)(=O)[N-]C(=O)C(C)C(C)COC	REAL250004837058	0	35	-1.0	-51.26	303.22	1.46	-49.80
CC#CCS(=O)(=O)[N-]C(=O)C1=C2OCCCN2N=C1	REAL250004837059	0	31	-1.0	-61.47	289.61	0.17	-61.30
CC#CCS(=O)(=O)[N-]C(=O)C(C)(OC)C1CC1	REAL250004837060	0	33	-1.0	-54.83	288.85	2.88	-51.95
CC#CCS(=O)(=O)[N-]C(=O)C1CCCCC1OC	REAL250004837061	0	36	-1.0	-53.74	309.15	3.01	-50.73
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=N1	REAL250004837062	0	28	-1.0	-55.61	270.80	-1.12	-56.73
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1Cl	REAL250004837063	0	26	-1.0	-50.66	272.50	3.48	-47.18
CC#CCS(=O)(=O)[N-]C(=O)CCN1N=CN(C)C1=O	REAL250004837064	0	32	-1.0	-60.43	305.58	2.49	-57.94
CC#CCS(=O)(=O)[N-]C(=O)CCC1=NC=CC=N1	REAL250004837065	0	30	-1.0	-55.01	287.31	1.52	-53.49
CC#CCS(=O)(=O)[N-]C(=O)C1=CC2=CN=CC=C2O1	REAL250004837066	0	28	-1.0	-51.43	277.86	1.49	-49.94
CC#CCS(=O)(=O)[N-]C(=O)CCC1=CN=CS1	REAL250004837067	0	28	-1.0	-49.06	282.10	1.56	-47.50
CC#CCS(=O)(=O)[N-]C(=O)C1=CN(C(C)C)N=N1	REAL250004837068	0	31	-1.0	-54.75	293.28	0.52	-54.23
CC#CCS(=O)(=O)[N-]C(=O)CC(C)(C)C1CC1	REAL250004837069	0	35	-1.0	-48.32	292.83	3.59	-44.73
CC#CCS(=O)(=O)[N-]C(=O)CN1CCCCC1=O	REAL250004837070	0	33	-1.0	-59.01	296.41	1.84	-57.17
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(CC)O1	REAL250004837071	0	31	-1.0	-51.91	292.14	-0.37	-52.28
CC#CCS(=O)(=O)[N-]C(=O)C1=CNC(C(F)(F)F)=C1	REAL250004837072	0	27	-1.0	-53.63	281.10	1.73	-51.90
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)OC)N1C	REAL250004837073	0	33	-1.0	-50.26	309.60	3.36	-46.90
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)N=CO1	REAL250004837074	0	29	-1.0	-53.59	280.25	-0.23	-53.82
CC#CCS(=O)(=O)[N-]C(=O)C1(F)CCCCC1	REAL250004837075	0	32	-1.0	-50.43	282.85	3.03	-47.40
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=N1	REAL250004837076	0	26	-1.0	-54.72	270.34	1.35	-53.37
CC#CCS(=O)(=O)[N-]C(=O)CCC1=CC=C(C)S1	REAL250004837077	0	32	-1.0	-49.85	309.46	4.22	-45.63
CC#CCS(=O)(=O)[N-]C(=O)CC1CCCC(=O)N1	REAL250004837078	0	33	-1.0	-55.65	293.66	0.15	-55.50
CC#CCS(=O)(=O)[N-]C(=O)C1CCCSC1	REAL250004837079	0	30	-1.0	-48.63	277.90	2.82	-45.81
CC#CCS(=O)(=O)[N-]C(=O)C1=NN2CCOC2=C1	REAL250004837080	0	28	-1.0	-58.39	272.23	-1.45	-59.84
C#CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CC#CC	REAL250004837081	0	31	-1.0	-54.34	301.10	4.60	-49.74
CC#CCS(=O)(=O)[N-]C(=O)C1(COC)CCOCC1	REAL250004837082	0	37	-1.0	-52.24	313.62	0.60	-51.64
CC#CCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1CSC	REAL250004837083	0	32	-1.0	-57.74	308.37	2.86	-54.88
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)C=N1	REAL250004837084	0	34	-1.0	-56.37	309.80	2.92	-53.45
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC1CC1	REAL250004837085	0	34	-1.0	-63.56	311.94	5.01	-58.55
CC#CCS(=O)(=O)[N-]C(=O)CC(C)(C)C(=O)OCC	REAL250004837086	0	37	-1.0	-46.50	324.66	3.27	-43.23
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)SC=N1	REAL250004837087	0	31	-1.0	-57.12	297.09	1.87	-55.25
CC#CCS(=O)(=O)[N-]C(=O)C1=NC2=CC=CC=C2N=N1	REAL250004837088	0	29	-1.0	-63.84	286.47	1.11	-62.73
CC#CCS(=O)(=O)[N-]C(=O)[C@H](C)CC1=CC=CC=C1	REAL250004837089	0	35	-1.0	-50.99	313.71	4.80	-46.19
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)SN=C1C	REAL250004837090	0	28	-1.0	-49.31	281.39	1.67	-47.64
CC#CCS(=O)(=O)[N-]C(=O)C1=CON=C1C1CC1	REAL250004837091	0	29	-1.0	-50.80	281.80	2.44	-48.36
CC#CCS(=O)(=O)[N-]C(=O)C1=CN(CCF)N=C1	REAL250004837092	0	29	-1.0	-51.48	286.09	1.64	-49.84
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)OC)N1	REAL250004837093	0	30	-1.0	-49.06	297.12	1.09	-47.97
CC#CCS(=O)(=O)[N-]C(=O)C1=C2N=CN(C)C2=NC=C1	REAL250004837094	0	31	-1.0	-66.07	296.66	3.55	-62.52
CC#CCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C1CC1	REAL250004837095	0	33	-1.0	-56.97	307.63	2.77	-54.20
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(CCC)O1	REAL250004837096	0	34	-1.0	-51.31	313.64	0.40	-50.91
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)N=C1	REAL250004837097	0	31	-1.0	-51.89	292.40	2.35	-49.54
CC#CCS(=O)(=O)[N-]C(=O)C12CC(C(F)(F)F)(C1)C2	REAL250004837098	0	30	-1.0	-47.44	294.07	3.43	-44.01
CC#CCS(=O)(=O)[N-]C(=O)C(C)(C)CCOC	REAL250004837099	0	35	-1.0	-53.77	304.26	1.30	-52.47
CC#CCS(=O)(=O)[N-]C(=O)CC1=NC=CC=C1OC	REAL250004837100	0	32	-1.0	-58.43	299.30	1.04	-57.39
CC#CCS(=O)(=O)[N-]C(=O)C(CCC)C1=CC=CC=N1	REAL250004837101	0	37	-1.0	-51.36	326.42	3.76	-47.60
CC#CCS(=O)(=O)[N-]C(=O)C12CCC(F)(CC1)CC2	REAL250004837102	0	36	-1.0	-49.06	304.68	3.94	-45.12
CC#CCS(=O)(=O)[N-]C(=O)C1CCC2=C(C1)N(C)N=N2	REAL250004837103	0	35	-1.0	-49.23	312.07	1.60	-47.63
CC#CCS(=O)(=O)[N-]C(=O)C1=C(CC)N(C)C=C1	REAL250004837104	0	33	-1.0	-60.69	299.42	3.61	-57.08
CC#CCS(=O)(=O)[N-]C(=O)CN1C=C(Cl)C=N1	REAL250004837105	0	26	-1.0	-52.85	273.23	1.48	-51.37
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=C(C(C)(C)C)N=C1	REAL250004837106	0	36	-1.0	-48.23	325.41	2.90	-45.33
CC#CCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCCC1	REAL250004837107	0	32	-1.0	-49.26	288.43	3.14	-46.12
CC#CCS(=O)(=O)[N-]C(=O)CC1(C)CCCC1	REAL250004837108	0	35	-1.0	-49.74	293.64	3.57	-46.17
CC#CCS(=O)(=O)[N-]C(=O)COCC1=CC=NC=C1	REAL250004837109	0	32	-1.0	-54.36	305.30	2.05	-52.31
CC#CCS(=O)(=O)[N-]C(=O)CCCCCC#N	REAL250004837110	0	32	-1.0	-55.25	301.28	3.39	-51.86
CC#CCS(=O)(=O)[N-]C(=O)CC1(C(F)(F)F)CC1	REAL250004837111	0	29	-1.0	-49.81	281.29	2.82	-46.99
CC#CCS(=O)(=O)[N-]C(=O)C1CC(OCC)C1	REAL250004837112	0	33	-1.0	-50.76	297.87	1.78	-48.98
CC#CCS(=O)(=O)[N-]C(=O)COCC1=CC=CN=C1	REAL250004837113	0	32	-1.0	-55.25	305.26	2.02	-53.23
CC#CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1F	REAL250004837114	0	33	-1.0	-58.23	309.38	4.92	-53.31
CC#CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CN(C)N=C1	REAL250004837115	0	33	-1.0	-53.81	308.32	2.70	-51.11
CC#CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CN=C1	REAL250004837116	0	32	-1.0	-52.08	298.75	3.10	-48.98
CC#CCS(=O)(=O)[N-]C(=O)CC1CCC(=O)NC1	REAL250004837117	0	33	-1.0	-50.38	292.79	-0.22	-50.60
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1C1CC1	REAL250004837118	0	31	-1.0	-48.17	290.72	3.21	-44.96
CC#CCS(=O)(=O)[N-]C(=O)COCC1CCCC1	REAL250004837119	0	36	-1.0	-53.16	315.88	3.50	-49.66
CC#CCS(=O)(=O)[N-]C(=O)CC1CC2CCC1O2	REAL250004837120	0	34	-1.0	-50.77	294.04	1.72	-49.05
CC#CCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CCC1	REAL250004837121	0	36	-1.0	-51.33	300.51	4.37	-46.96
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)N=C1C1CC1	REAL250004837122	0	35	-1.0	-53.61	317.12	4.04	-49.57
CC#CCS(=O)(=O)[N-]C(=O)C1=CCC(C)(C)CC1	REAL250004837123	0	36	-1.0	-54.03	305.28	4.09	-49.94
CC#CCS(=O)(=O)[N-]C(=O)C1=CCC(C)CC1	REAL250004837124	0	33	-1.0	-53.74	290.15	3.75	-49.99
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)N=N1	REAL250004837125	0	27	-1.0	-55.82	266.09	0.55	-55.27
CC#CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004837126	0	31	-1.0	-55.96	274.11	0.99	-54.97
CC#CCS(=O)(=O)[N-]C(=O)C(C)CC1=CN(C)N=C1	REAL250004837127	0	35	-1.0	-52.80	317.09	2.54	-50.26
CC#CCS(=O)(=O)[N-]C(=O)CCCCC(C)C	REAL250004837128	0	37	-1.0	-49.76	319.49	4.15	-45.61
CC#CCS(=O)(=O)[N-]C(=O)C1(C)CCCCO1	REAL250004837129	0	33	-1.0	-51.09	283.59	1.45	-49.64
CC#CCS(=O)(=O)[N-]C(=O)C1(COC)CCCC1	REAL250004837130	0	36	-1.0	-55.04	309.99	2.50	-52.54
CC#CCS(=O)(=O)[N-]C(=O)C1C[C@H]2CC(=O)[C@@H]1C2	REAL250004837131	0	32	-1.0	-54.25	284.74	2.47	-51.78
CC#CCS(=O)(=O)[N-]C(=O)C(CC)CC(F)F	REAL250004837133	0	31	-1.0	-48.64	281.00	3.32	-45.32
CC#CCS(=O)(=O)[N-]C(=O)COC(C)(C)CC	REAL250004837134	0	35	-1.0	-53.88	301.63	2.54	-51.34
CC#CCS(=O)(=O)[N-]C(=O)C1CC(C(C)(C)C)C1	REAL250004837135	0	38	-1.0	-52.97	315.95	4.05	-48.92
CC#CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2N=C1	REAL250004837136	0	31	-1.0	-53.42	294.89	3.32	-50.10
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)SC(Cl)=N1	REAL250004837137	0	25	-1.0	-52.68	274.62	1.05	-51.63
CC#CCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1C	REAL250004837138	0	29	-1.0	-61.40	275.87	1.25	-60.15
CC#CCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1SCC	REAL250004837139	0	32	-1.0	-60.64	305.73	2.81	-57.83
CC#CCS(=O)(=O)[N-]C(=O)CC(C)C1=CN(C)N=C1	REAL250004837140	0	35	-1.0	-51.56	316.29	2.60	-48.96
CC#CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1=CC=CC=C1	REAL250004837141	0	33	-1.0	-53.23	303.86	4.89	-48.34
CC#CCS(=O)(=O)[N-]C(=O)C1CC1(F)C1=CC=CC=C1	REAL250004837142	0	33	-1.0	-49.21	310.20	4.82	-44.39
CC#CCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC(C)=C2O1	REAL250004837143	0	34	-1.0	-56.51	311.77	4.30	-52.21
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=CC(Cl)=C1	REAL250004837144	0	25	-1.0	-47.69	265.30	1.66	-46.03
CC#CCS(=O)(=O)[N-]C(=O)C(CCC)CC(C)C	REAL250004837145	0	40	-1.0	-51.42	332.32	4.55	-46.87
CC#CCS(=O)(=O)[N-]C(=O)C(CC)CC(C)C	REAL250004837146	0	37	-1.0	-50.42	309.27	4.38	-46.04
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=C(C(C)=O)S1	REAL250004837147	0	27	-1.0	-48.30	284.53	0.73	-47.57
CC#CCS(=O)(=O)[N-]C(=O)C1(C)CCC(=O)CC1	REAL250004837148	0	34	-1.0	-51.71	293.59	2.48	-49.23
CC#CCS(=O)(=O)[N-]C(=O)C1=NN2CCCCC2=C1	REAL250004837149	0	33	-1.0	-61.79	299.23	2.24	-59.55
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)C=NN1C	REAL250004837150	0	29	-1.0	-50.38	270.88	1.75	-48.63
CC#CCS(=O)(=O)[N-]C(=O)CC(C)(C)COC	REAL250004837151	0	35	-1.0	-49.12	300.73	1.55	-47.57
CC#CCS(=O)(=O)[N-]C(=O)C(C)OCCCCCC	REAL250004837152	0	41	-1.0	-53.23	356.73	4.60	-48.63
CC#CCS(=O)(=O)[N-]C(=O)C1CCC(F)CC1	REAL250004837153	0	32	-1.0	-54.53	282.87	3.10	-51.43
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC(CC)=N1	REAL250004837154	0	31	-1.0	-58.28	291.68	2.46	-55.82
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C)=N1	REAL250004837155	0	31	-1.0	-58.98	288.06	2.20	-56.78
CC#CCS(=O)(=O)[N-]C(=O)C1=NC2=CC=NC=C2C=C1	REAL250004837156	0	30	-1.0	-56.32	290.55	1.42	-54.90
CC#CCS(=O)(=O)[N-]C(=O)[C@@]1(C)C[C@@H]1C1=CC=CC=C1	REAL250004837157	0	36	-1.0	-54.16	318.01	5.38	-48.78
CC#CCS(=O)(=O)[N-]C(=O)CCC1=C(C)N=CS1	REAL250004837158	0	31	-1.0	-49.36	300.87	2.05	-47.31
CC#CCS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2O1	REAL250004837159	0	34	-1.0	-56.44	308.38	4.43	-52.01
CC#CCS(=O)(=O)[N-]C(=O)CC1CC(F)(F)C1	REAL250004837160	0	29	-1.0	-49.09	277.00	2.77	-46.32
CC#CCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=CC=N1	REAL250004837161	0	32	-1.0	-56.80	302.20	1.65	-55.15
CC#CCS(=O)(=O)[N-]C(=O)C1=NN(C)C2=C1CCCC2	REAL250004837162	0	36	-1.0	-64.44	317.35	2.93	-61.51
C=CCC1(C(=O)[N-]S(=O)(=O)CC#CC)CCCC1	REAL250004837163	0	36	-1.0	-51.70	305.74	4.72	-46.98
CC#CCS(=O)(=O)[N-]C(=O)C1=C(OC)N(C)N=C1	REAL250004837164	0	30	-1.0	-55.97	290.39	-0.06	-56.03
CC#CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(=O)OC)C1	REAL250004837165	0	35	-1.0	-57.26	314.17	3.05	-54.21
CC#CCS(=O)(=O)[N-]C(=O)C1CC(=O)N(CCC)C1	REAL250004837166	0	36	-1.0	-48.19	321.82	2.16	-46.03
CC#CCS(=O)(=O)[N-]C(=O)C1CC2C=CC1C2	REAL250004837167	0	31	-1.0	-52.19	274.37	3.28	-48.91
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)OC)N=C1	REAL250004837168	0	31	-1.0	-47.78	304.28	1.77	-46.01
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=C(Cl)C=C1C	REAL250004837169	0	28	-1.0	-46.35	281.65	2.20	-44.15
CC#CCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C1CCC1	REAL250004837170	0	36	-1.0	-56.77	323.57	3.26	-53.51
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC=CC(C2CC2)=C1	REAL250004837171	0	36	-1.0	-52.12	325.16	5.62	-46.50
CC#CCS(=O)(=O)[N-]C(=O)C1=C(CCC)NC=C1	REAL250004837172	0	33	-1.0	-59.56	301.05	2.78	-56.78
CC#CCS(=O)(=O)[N-]C(=O)C(CC(C)C)OC	REAL250004837173	0	35	-1.0	-52.88	304.23	3.08	-49.80
CC#CCS(=O)(=O)[N-]C(=O)C1=CN(CCOC)N=N1	REAL250004837174	0	32	-1.0	-53.04	308.17	-0.94	-53.98
CC#CCS(=O)(=O)[N-]C(=O)C1SCCCS1	REAL250004837175	0	28	-1.0	-54.24	278.23	2.88	-51.36
CC#CCS(=O)(=O)[N-]C(=O)C(C)C(=O)OC(C)(C)C	REAL250004837176	0	37	-1.0	-56.30	323.20	3.94	-52.36
CC#CCS(=O)(=O)[N-]C(=O)C1CCC2CC2C1	REAL250004837177	0	33	-1.0	-51.35	285.24	3.73	-47.62
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)(C)C)C=N1	REAL250004837178	0	37	-1.0	-56.23	325.90	3.33	-52.90
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C	REAL250004837179	0	29	-1.0	-51.52	274.75	3.60	-47.92
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C2NC=NC2=C1	REAL250004837180	0	29	-1.0	-62.60	279.19	2.58	-60.02
CC#CCS(=O)(=O)[N-]C(=O)C1(C)CC1(F)F	REAL250004837181	0	26	-1.0	-51.16	257.06	2.18	-48.98
CC#CCS(=O)(=O)[N-]C(=O)C1(OC2=CC=CC=C2)CC1	REAL250004837182	0	34	-1.0	-52.80	313.42	3.64	-49.16
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C(=O)OC)=CC=N1	REAL250004837183	0	31	-1.0	-59.79	304.57	1.71	-58.08
CC#CCS(=O)(=O)[N-]C(=O)C1=NN(C)C(C)=C1Cl	REAL250004837184	0	29	-1.0	-60.70	291.50	1.55	-59.15
CC#CCS(=O)(=O)[N-]C(=O)C1CCC(=O)N(C)C1	REAL250004837185	0	33	-1.0	-47.75	294.39	1.07	-46.68
CC#CCS(=O)(=O)[N-]C(=O)C1CCC(=O)N(CC)C1	REAL250004837186	0	36	-1.0	-47.62	315.86	2.06	-45.56
CC#CCS(=O)(=O)[N-]C(=O)CC(C)N1C=CC=N1	REAL250004837187	0	32	-1.0	-49.66	292.89	1.94	-47.72
CC#CCS(=O)(=O)[N-]C(=O)C1=COC2=C(C)C=CC=C12	REAL250004837188	0	32	-1.0	-58.39	303.10	3.85	-54.54
CC#CCS(=O)(=O)[N-]C(=O)C1CCCCC1C	REAL250004837189	0	35	-1.0	-50.42	287.79	3.41	-47.01
C=CCCN1C=C(C(=O)[N-]S(=O)(=O)CC#CC)N=N1	REAL250004837190	0	32	-1.0	-53.97	308.81	1.32	-52.65
CC#CCS(=O)(=O)[N-]C(=O)C1=NC2=CN=CC=C2C=C1	REAL250004837191	0	30	-1.0	-55.55	290.55	1.43	-54.12
CC#CCS(=O)(=O)[N-]C(=O)C1CCCC(F)C1	REAL250004837192	0	32	-1.0	-51.55	284.47	3.17	-48.38
CC#CCS(=O)(=O)[N-]C(=O)C1(C)CC1(F)Cl	REAL250004837193	0	26	-1.0	-50.34	266.50	2.52	-47.82
C=CCC1(C(=O)[N-]S(=O)(=O)CC#CC)CCOCC1	REAL250004837194	0	37	-1.0	-50.18	310.59	2.60	-47.58
CC#CCS(=O)(=O)[N-]C(=O)C1=CON=C1COC	REAL250004837195	0	29	-1.0	-51.85	283.70	-0.09	-51.94
CC#CCS(=O)(=O)[N-]C(=O)C1CCC(C)=C(C)C1	REAL250004837196	0	36	-1.0	-51.68	307.57	4.15	-47.53
CC#CCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)C1	REAL250004837197	0	33	-1.0	-51.81	291.52	3.68	-48.13
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(OC)=CC=N1	REAL250004837198	0	29	-1.0	-58.22	279.15	0.37	-57.85
CC#CCS(=O)(=O)[N-]C(=O)C1=NN(CC)C=C1	REAL250004837199	0	29	-1.0	-61.30	278.74	1.46	-59.84
CC#CCS(=O)(=O)[N-]C(=O)C=CC1CCCC1	REAL250004837200	0	33	-1.0	-52.55	294.84	3.81	-48.74
CC#CCS(=O)(=O)[N-]C(=O)C1=CN2CCCCC2=C1	REAL250004837201	0	34	-1.0	-62.15	304.53	4.12	-58.03
CC#CCS(=O)(=O)[N-]C(=O)CC1(COC)CC1	REAL250004837202	0	33	-1.0	-50.73	299.64	1.61	-49.12
CC#CCS(=O)(=O)[N-]C(=O)CC1=NC(C2CC2)=NN1C	REAL250004837203	0	35	-1.0	-55.18	325.39	2.99	-52.19
CC#CCS(=O)(=O)[N-]C(=O)C1CCC2=NC=NC=C2C1	REAL250004837204	0	34	-1.0	-48.77	305.92	3.18	-45.59
CC#CCS(=O)(=O)[N-]C(=O)CC1(C)CC1(F)Cl	REAL250004837205	0	29	-1.0	-44.64	286.46	3.06	-41.58
CC#CCS(=O)(=O)[N-]C(=O)CC1=C2C=CC=CN2N=C1	REAL250004837206	0	32	-1.0	-57.72	303.69	3.32	-54.40
CC#CCS(=O)(=O)[N-]C(=O)C1=C2CC(C)CCN2N=C1	REAL250004837207	0	36	-1.0	-55.74	317.80	2.85	-52.89
CC#CCS(=O)(=O)[N-]C(=O)C1=COC2=CC=C(F)C=C12	REAL250004837208	0	29	-1.0	-57.85	288.09	3.24	-54.61
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC(C)C	REAL250004837209	0	35	-1.0	-50.60	314.03	3.49	-47.11
CC#CCS(=O)(=O)[N-]C(=O)CCC1=CC=NC(C)=N1	REAL250004837210	0	33	-1.0	-51.25	308.36	2.31	-48.94
CC#CCS(=O)(=O)[N-]C(=O)C1CCCCC1C1CC1	REAL250004837211	0	39	-1.0	-52.06	318.09	4.85	-47.21
CC#CCS(=O)(=O)[N-]C(=O)C1=NN2CCOCC2=C1	REAL250004837212	0	31	-1.0	-60.25	290.16	-0.17	-60.42
CC#CCS(=O)(=O)[N-]C(=O)CC(C)CCC=C(C)C	REAL250004837213	0	41	-1.0	-49.47	346.10	5.31	-44.16
CC#CCS(=O)(=O)[N-]C(=O)CC1=NN(C)C=C1	REAL250004837214	0	29	-1.0	-59.82	277.98	1.29	-58.53
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CC=NC=C21	REAL250004837215	0	31	-1.0	-58.99	290.09	3.34	-55.65
C=CCN1C=C(C(=O)[N-]S(=O)(=O)CC#CC)N=N1	REAL250004837216	0	29	-1.0	-54.71	287.30	0.55	-54.16
CC#CCS(=O)(=O)[N-]C(=O)C1=CN(C2CCC2)N=N1	REAL250004837217	0	32	-1.0	-54.54	298.41	1.12	-53.42
CC#CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)(C)C	REAL250004837218	0	38	-1.0	-52.47	325.84	4.48	-47.99
CC#CCS(=O)(=O)[N-]C(=O)C1(C)CCC2=CC=CC=C21	REAL250004837219	0	36	-1.0	-53.09	317.64	5.07	-48.02
CC#CCS(=O)(=O)[N-]C(=O)[C@@H]1CCCN1C(=O)C1CC1	REAL250004837220	0	37	-1.0	-67.40	326.67	3.65	-63.75
CC#CCS(=O)(=O)[N-]C(=O)C12CC(C(=O)OC)(C1)C2	REAL250004837221	0	33	-1.0	-51.17	309.51	3.09	-48.08
CC#CCS(=O)(=O)[N-]C(=O)C1=CN(C(C)C)N=C1C	REAL250004837222	0	35	-1.0	-54.92	316.27	2.58	-52.34
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)N=C1	REAL250004837223	0	28	-1.0	-49.80	281.69	2.06	-47.74
CC#CCS(=O)(=O)[N-]C(=O)C1CC(C)CCC1C(C)C	REAL250004837224	0	44	-1.0	-47.66	327.46	5.29	-42.37
CC#CCS(=O)(=O)[N-]C(=O)[C@H](C)NC(=O)C1=CC=CO1	REAL250004837225	0	33	-1.0	-50.93	315.08	0.19	-50.74
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)(C)C)=C1	REAL250004837226	0	38	-1.0	-56.45	329.72	5.26	-51.19
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2CC2)=C1	REAL250004837227	0	33	-1.0	-56.13	302.77	5.03	-51.10
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C2OCCOC2=N1	REAL250004837228	0	31	-1.0	-58.08	293.90	-1.07	-59.15
CC#CCS(=O)(=O)[N-]C(=O)CCCC1=CC=C(F)C=C1	REAL250004837229	0	35	-1.0	-50.64	325.26	5.18	-45.46
CC#CCS(=O)(=O)[N-]C(=O)CN1N=C(C)N(C)C1=O	REAL250004837230	0	32	-1.0	-64.34	305.57	1.85	-62.49
CC#CCS(=O)(=O)[N-]C(=O)CC1OCC2=CC=CC=C21	REAL250004837231	0	34	-1.0	-55.95	310.42	3.52	-52.43
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)O1	REAL250004837232	0	27	-1.0	-51.67	268.97	1.31	-50.36
CC#CCS(=O)(=O)[N-]C(=O)CCC1CCCCCC1	REAL250004837233	0	41	-1.0	-50.04	330.03	4.90	-45.14
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=C(N(C)C)C=N1	REAL250004837234	0	32	-1.0	-57.03	298.79	0.66	-56.37
CC#CCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=NC=C1	REAL250004837235	0	32	-1.0	-51.81	295.72	2.97	-48.84
CC#CCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CC=N1	REAL250004837236	0	32	-1.0	-55.47	297.34	4.02	-51.45
CC#CCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CN=C1	REAL250004837237	0	32	-1.0	-53.15	295.68	2.96	-50.19
CC#CCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CO1	REAL250004837238	0	30	-1.0	-54.01	283.03	3.12	-50.89
CC#CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C)CC1	REAL250004837239	0	35	-1.0	-51.44	298.94	3.70	-47.74
CC#CCS(=O)(=O)[N-]C(=O)C1=CC2=CN=CC=C2C=C1	REAL250004837240	0	31	-1.0	-53.57	294.54	3.43	-50.14
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)NC=C1	REAL250004837241	0	33	-1.0	-59.82	299.64	2.58	-57.24
CC#CCS(=O)(=O)[N-]C(=O)C=CC1CCCCCC1	REAL250004837242	0	39	-1.0	-52.12	324.67	4.85	-47.27
CC#CCS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2C1	REAL250004837243	0	36	-1.0	-51.59	316.10	5.18	-46.41
CC#CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCC1	REAL250004837244	0	33	-1.0	-52.79	296.72	4.09	-48.70
CC#CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004837245	0	34	-1.0	-52.23	289.26	3.80	-48.43
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(N(C)C)C(F)=C1	REAL250004837246	0	34	-1.0	-50.29	314.25	2.49	-47.80
CC#CCS(=O)(=O)[N-]C(=O)CC(C)N1C=CN=C1	REAL250004837247	0	32	-1.0	-46.02	293.51	3.44	-42.58
CC#CCS(=O)(=O)[N-]C(=O)CC1=NN(CC)C=C1	REAL250004837248	0	32	-1.0	-60.17	299.51	2.15	-58.02
CC#CCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1SC	REAL250004837249	0	29	-1.0	-60.30	284.27	1.96	-58.34
CC#CCS(=O)(=O)[N-]C(=O)CC1=CN2CCCCC2=N1	REAL250004837250	0	36	-1.0	-63.86	318.95	3.83	-60.03
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC(SC)=N1	REAL250004837251	0	29	-1.0	-54.83	292.89	2.21	-52.62
CC#CCS(=O)(=O)[N-]C(=O)C(C)(C)CNC(C)=O	REAL250004837252	0	35	-1.0	-59.84	312.06	0.30	-59.54
CC#CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(Cl)C=C1	REAL250004837253	0	32	-1.0	-48.86	309.60	4.57	-44.29
CC#CCS(=O)(=O)[N-]C(=O)C1CC1C1CCCC1	REAL250004837254	0	36	-1.0	-53.23	312.28	4.59	-48.64
CC#CCS(=O)(=O)[N-]C(=O)CC(OC)C(F)(F)F	REAL250004837255	0	29	-1.0	-46.21	283.93	1.38	-44.83
CC#CCS(=O)(=O)[N-]C(=O)CC1(CSC)CC1	REAL250004837256	0	33	-1.0	-50.11	308.99	3.67	-46.44
CC#CCS(=O)(=O)[N-]C(=O)C12CC3CC(C(=O)N1)C2C3	REAL250004837257	0	35	-1.0	-51.15	303.23	0.40	-50.75
CC#CCS(=O)(=O)[N-]C(=O)CN1C=NC(C(N)=O)=N1	REAL250004837258	0	29	-1.0	-62.93	288.78	-1.63	-64.56
CC#CCS(=O)(=O)[N-]C(=O)C1=NN(C(C)(C)C)N=N1	REAL250004837259	0	33	-1.0	-55.53	308.98	0.57	-54.96
CC#CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C2CCC2)CC1	REAL250004837260	0	42	-1.0	-51.07	345.87	5.68	-45.39
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C(OC)=C1	REAL250004837261	0	31	-1.0	-49.02	303.20	2.65	-46.37
CC#CCS(=O)(=O)[N-]C(=O)C1=C2C=C(C)C=CN2C=N1	REAL250004837262	0	32	-1.0	-69.94	301.53	4.70	-65.24
CC#CCS(=O)(=O)[N-]C(=O)C(C)(C)CC(F)(F)F	REAL250004837264	0	31	-1.0	-45.50	284.11	2.61	-42.89
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=NN1C	REAL250004837265	0	33	-1.0	-52.01	300.81	3.19	-48.82
CC#CCS(=O)(=O)[N-]C(=O)C12CC1COC2(C)C	REAL250004837266	0	34	-1.0	-49.43	297.50	2.03	-47.40
CC#CCS(=O)(=O)[N-]C(=O)C=C(C)C(C)(C)C	REAL250004837267	0	35	-1.0	-52.33	299.52	3.44	-48.89
CC#CCS(=O)(=O)[N-]C(=O)C=CC1=CN(C)N=N1	REAL250004837268	0	29	-1.0	-59.03	286.60	0.60	-58.43
C=C(C)CC(NC(C)=O)C(=O)[N-]S(=O)(=O)CC#CC	REAL250004837269	0	36	-1.0	-60.73	322.36	2.01	-58.72
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(CCCCC)=NN1	REAL250004837270	0	38	-1.0	-48.77	342.58	2.91	-45.86
CC#CCS(=O)(=O)[N-]C(=O)C1=CC([N+](=O)[O-])=CC(C)=N1	REAL250004837271	0	30	-1.0	-53.77	299.55	2.33	-51.44
CC#CCS(=O)(=O)[N-]C(=O)C1CC(C)(C)CC(C)(C)C1	REAL250004837272	0	44	-1.0	-52.50	348.97	4.95	-47.55
CC#CCS(=O)(=O)[N-]C(=O)CN1C=C(C2CC2)C=N1	REAL250004837273	0	33	-1.0	-56.02	307.46	3.09	-52.93
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1COCC2	REAL250004837274	0	34	-1.0	-56.20	301.68	3.02	-53.18
CC#CCS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004837275	0	30	-1.0	-46.91	288.20	3.37	-43.54
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C(=O)OC)=C1	REAL250004837276	0	32	-1.0	-50.05	310.81	2.41	-47.64
CC#CCS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CO1	REAL250004837277	0	30	-1.0	-51.52	285.44	2.86	-48.66
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=NN1C(F)F	REAL250004837278	0	26	-1.0	-53.15	263.69	1.53	-51.62
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C2=NOC=C2)OC=N1	REAL250004837279	0	28	-1.0	-67.18	281.23	-1.12	-68.30
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C(C)C	REAL250004837280	0	35	-1.0	-55.99	310.41	4.61	-51.38
CC#CCS(=O)(=O)[N-]C(=O)CC(C)N1C=CC(C)=N1	REAL250004837281	0	35	-1.0	-50.23	314.84	2.53	-47.70
CC#CCS(=O)(=O)[N-]C(=O)C1CCCC2CC21	REAL250004837282	0	33	-1.0	-51.75	285.19	3.65	-48.10
CC#CCS(=O)(=O)[N-]C(=O)CCCC1=CC=CN=C1	REAL250004837283	0	34	-1.0	-52.77	313.68	3.33	-49.44
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(CF)C=C1	REAL250004837284	0	29	-1.0	-54.77	281.55	3.76	-51.01
CC#CCS(=O)(=O)[N-]C(=O)C(OC)C1CCOC1	REAL250004837285	0	34	-1.0	-52.40	296.56	0.93	-51.47
CC#CCS(=O)(=O)[N-]C(=O)CC1=NN(C(C)(C)C)N=N1	REAL250004837286	0	36	-1.0	-57.33	329.31	1.11	-56.22
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C2COCCC2=C1	REAL250004837287	0	34	-1.0	-56.04	307.30	3.04	-53.00
CC#CCS(=O)(=O)[N-]C(=O)CCC1CC1(F)F	REAL250004837288	0	29	-1.0	-50.95	281.09	3.02	-47.93
CC#CCS(=O)(=O)[N-]C(=O)CCOCCCOC	REAL250004837289	0	36	-1.0	-48.66	326.63	0.45	-48.21
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=CC(COC)=C1	REAL250004837290	0	32	-1.0	-52.90	303.65	0.85	-52.05
CC#CCS(=O)(=O)[N-]C(=O)CC1=C(C)C=CO1	REAL250004837291	0	29	-1.0	-53.15	277.25	2.30	-50.85
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCN12	REAL250004837292	0	30	-1.0	-58.16	281.36	2.34	-55.82
CC#CCS(=O)(=O)[N-]C(=O)C(C)(F)CCCC	REAL250004837293	0	34	-1.0	-49.41	302.89	3.35	-46.06
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1N	REAL250004837294	0	29	-1.0	-47.04	275.31	-0.02	-47.06
CC#CCS(=O)(=O)[N-]C(=O)CCC1CC1(Cl)Cl	REAL250004837295	0	29	-1.0	-49.53	300.49	3.88	-45.65
CC#CCS(=O)(=O)[N-]C(=O)C1=C2CCCCN2C=C1	REAL250004837296	0	34	-1.0	-61.97	301.66	4.07	-57.90
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)C=C1	REAL250004837297	0	33	-1.0	-54.50	302.76	5.04	-49.46
CC#CCS(=O)(=O)[N-]C(=O)C(OC)C1CCCC1	REAL250004837298	0	36	-1.0	-54.43	304.73	3.54	-50.89
CC#CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1C	REAL250004837299	0	36	-1.0	-53.29	321.68	5.41	-47.88
CC#CCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2CO1	REAL250004837300	0	34	-1.0	-54.99	308.34	3.94	-51.05
CC#CCS(=O)(=O)[N-]C(=O)C(OC)C1CCCCC1	REAL250004837301	0	39	-1.0	-54.56	323.76	4.15	-50.41
CC#CCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=CO1	REAL250004837302	0	32	-1.0	-50.06	296.08	3.02	-47.04
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C2OC(C)CC2=C1	REAL250004837303	0	34	-1.0	-54.15	310.44	3.54	-50.61
CC#CCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCCCC2	REAL250004837304	0	39	-1.0	-52.12	322.33	4.74	-47.38
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(COC)=CS1	REAL250004837305	0	30	-1.0	-54.92	300.05	1.59	-53.33
CC#CCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1CC	REAL250004837306	0	33	-1.0	-55.66	286.38	2.66	-53.00
CC#CCS(=O)(=O)[N-]C(=O)CC(C)C1CCCO1	REAL250004837307	0	36	-1.0	-51.13	305.95	2.14	-48.99
CC#CCS(=O)(=O)[N-]C(=O)C1=NOC2=C1COCC2	REAL250004837308	0	30	-1.0	-55.55	283.51	0.43	-55.12
CC#CCS(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=N1	REAL250004837309	0	29	-1.0	-55.00	282.74	0.67	-54.33
CC#CCS(=O)(=O)[N-]C(=O)C1CCC2C(C1)C2(F)F	REAL250004837310	0	33	-1.0	-52.90	294.69	3.82	-49.08
CC#CCS(=O)(=O)[N-]C(=O)C1(C(C)(F)F)CC1	REAL250004837311	0	29	-1.0	-48.70	278.37	2.71	-45.99
CC#CCS(=O)(=O)[N-]C(=O)COCC(F)F	REAL250004837312	0	26	-1.0	-58.27	263.52	1.07	-57.20
CC#CCS(=O)(=O)[N-]C(=O)C1(C)CC=C(C)CC1	REAL250004837313	0	36	-1.0	-51.75	307.27	3.96	-47.79
CC#CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1OC(C)(C)C	REAL250004837314	0	36	-1.0	-50.99	317.31	2.39	-48.60
CC#CCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1F	REAL250004837315	0	25	-1.0	-61.62	253.97	1.11	-60.51
CC#CCS(=O)(=O)[N-]C(=O)C1(COC)CCCCC1	REAL250004837316	0	39	-1.0	-54.33	321.97	2.98	-51.35
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCCCN12	REAL250004837317	0	36	-1.0	-55.37	308.58	3.68	-51.69
CC#CCS(=O)(=O)[N-]C(=O)C1=CC2=CSC=C2S1	REAL250004837318	0	26	-1.0	-55.63	282.67	3.22	-52.41
CC#CCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=CC=C1C	REAL250004837319	0	38	-1.0	-51.06	329.76	5.26	-45.80
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C(F)F)O1	REAL250004837320	0	29	-1.0	-50.18	288.94	2.60	-47.58
CC#CCS(=O)(=O)[N-]C(=O)C(OC)C1=CC=C(F)C=C1	REAL250004837321	0	33	-1.0	-51.92	314.48	3.66	-48.26
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=C2COCCN12	REAL250004837322	0	31	-1.0	-54.05	286.75	0.86	-53.19
CC#CCS(=O)(=O)[N-]C(=O)C1CC2=C(Cl)C=CC=C21	REAL250004837324	0	30	-1.0	-51.07	297.93	4.58	-46.49
CC#CCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=CO1	REAL250004837325	0	32	-1.0	-49.31	294.77	2.98	-46.33
CC#CCS(=O)(=O)[N-]C(=O)CC(C1CCC1)C1CCC1	REAL250004837326	0	42	-1.0	-51.67	340.71	5.63	-46.04
CC#CCS(=O)(=O)[N-]C(=O)C1C2CCCCCCC21	REAL250004837327	0	39	-1.0	-53.41	312.26	4.79	-48.62
CC#CCS(=O)(=O)[N-]C(=O)C1=CC2=NN=NN2C=C1	REAL250004837328	0	27	-1.0	-47.80	270.33	1.05	-46.75
CC#CCS(=O)(=O)[N-]C(=O)C1CCC(C2CC2)CC1	REAL250004837329	0	39	-1.0	-51.09	328.80	5.14	-45.95
CC#CCS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=NC=N1	REAL250004837330	0	27	-1.0	-53.53	279.08	2.08	-51.45
CC#CCS(=O)(=O)[N-]C(=O)C(CCC)OCC	REAL250004837331	0	35	-1.0	-52.67	313.38	3.06	-49.61
CC#CCS(=O)(=O)[N-]C(=O)C1C2CC3=CC=CC=C3C21	REAL250004837332	0	34	-1.0	-53.05	302.46	5.23	-47.82
CC#CCS(=O)(=O)[N-]C(=O)C(OCC)C1CC1	REAL250004837333	0	33	-1.0	-54.12	300.05	3.30	-50.82
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(SC)O1	REAL250004837334	0	30	-1.0	-52.90	297.21	2.67	-50.23
CC#CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CS1	REAL250004837335	0	27	-1.0	-52.99	276.13	3.11	-49.88
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)C)=C1	REAL250004837336	0	35	-1.0	-56.15	313.75	4.85	-51.30
CC#CCS(=O)(=O)[N-]C(=O)C1=CN(CCCOC)N=C1	REAL250004837337	0	36	-1.0	-55.09	334.67	1.34	-53.75
CC#CCS(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=C1	REAL250004837338	0	30	-1.0	-54.04	287.61	2.17	-51.87
CC#CCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=NC=C1	REAL250004837339	0	34	-1.0	-48.96	306.10	2.98	-45.98
CC#CCS(=O)(=O)[N-]C(=O)C1=C2C=CSC2=CN=C1	REAL250004837340	0	28	-1.0	-53.47	281.45	2.45	-51.02
CC#CCS(=O)(=O)[N-]C(=O)CC1=CSC=N1	REAL250004837341	0	25	-1.0	-55.22	259.43	0.69	-54.53
CC#CCS(=O)(=O)[N-]C(=O)COCC1=CC=CC=C1C	REAL250004837342	0	36	-1.0	-55.83	326.60	4.49	-51.34
CC#CCS(=O)(=O)[N-]C(=O)COCC1=CC=CC(C)=C1	REAL250004837343	0	36	-1.0	-54.73	331.83	4.47	-50.26
CC#CCS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=CC=N1	REAL250004837344	0	28	-1.0	-60.27	283.98	2.38	-57.89
CC#CCS(=O)(=O)[N-]C(=O)CN1C=CC(C(F)F)=N1	REAL250004837345	0	29	-1.0	-58.86	290.75	1.80	-57.06
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C)=CN2C=CN=C12	REAL250004837346	0	32	-1.0	-64.28	301.38	4.39	-59.89
CC#CCS(=O)(=O)[N-]C(=O)C1CCCC2(CC2)C1	REAL250004837347	0	36	-1.0	-52.08	309.52	4.38	-47.70
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=NN1CCC	REAL250004837348	0	32	-1.0	-50.36	295.81	2.71	-47.65
CC#CCS(=O)(=O)[N-]C(=O)COCC1=CC=C(C)C=C1	REAL250004837349	0	36	-1.0	-54.56	331.83	4.48	-50.08
CC#CCS(=O)(=O)[N-]C(=O)CN1C=NC=C1C	REAL250004837350	0	29	-1.0	-50.91	277.86	3.10	-47.81
CC#CCS(=O)(=O)[N-]C(=O)CN1C=[NH+]C=C1C	REAL250004837350	1	30	0.0	-47.06	281.28	3.61	-43.45
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=C1C	REAL250004837351	0	33	-1.0	-55.39	297.58	2.95	-52.44
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(CC)=CNC1=O	REAL250004837352	0	32	-1.0	-69.00	299.16	1.61	-67.39
CC#CCS(=O)(=O)[N-]C(=O)C1=C(Cl)C=NN1C	REAL250004837353	0	26	-1.0	-48.78	267.53	1.59	-47.19
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC(C)=CC(C)=C1	REAL250004837354	0	35	-1.0	-52.52	318.76	4.85	-47.67
CC#CCS(=O)(=O)[N-]C(=O)C1(OCC)CCC1	REAL250004837355	0	33	-1.0	-51.64	292.47	1.73	-49.91
CC#CCS(=O)(=O)[N-]C(=O)C1=C(Cl)C=NN1CC	REAL250004837356	0	29	-1.0	-49.12	289.33	2.45	-46.67
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C(=O)OC)O1	REAL250004837357	0	32	-1.0	-49.86	310.79	2.25	-47.61
CC#CCS(=O)(=O)[N-]C(=O)CN1C=C(C(=O)OC)C=N1	REAL250004837358	0	32	-1.0	-54.71	312.94	1.65	-53.06
CC#CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C(N)=O)O1	REAL250004837359	0	31	-1.0	-51.16	308.44	-0.86	-52.02
CC#CCS(=O)(=O)[N-]C(=O)C(CCCC)C(C)C	REAL250004837360	0	40	-1.0	-50.74	328.77	4.99	-45.75
CC#CCS(=O)(=O)[N-]C(=O)C(OC)C1CCC1	REAL250004837361	0	33	-1.0	-52.75	294.98	2.73	-50.02
CC#CCS(=O)(=O)[N-]C(=O)C1CCC2(CC2)CC1	REAL250004837362	0	36	-1.0	-51.34	309.48	4.39	-46.95
CC#CCS(=O)(=O)[N-]C(=O)C1CCC2=CC(F)=CC=C21	REAL250004837363	0	33	-1.0	-49.90	301.93	4.92	-44.98
CC#CCS(=O)(=O)[N-]C(=O)C1=CN(CCOCC)N=C1	REAL250004837364	0	36	-1.0	-52.10	335.03	1.52	-50.58
CC#CCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1Cl	REAL250004837365	0	26	-1.0	-59.81	272.54	1.10	-58.71
CC#CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(OC)C=C1	REAL250004837366	0	34	-1.0	-53.64	315.29	3.35	-50.29
CC#CCS(=O)(=O)[N-]C(=O)C1=C(Cl)SC=C1	REAL250004837367	0	23	-1.0	-52.99	258.48	2.36	-50.63
CC#CCS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CS1	REAL250004837368	0	30	-1.0	-50.75	294.48	3.84	-46.91
CC#CCS(=O)(=O)[N-]C(=O)CCC1=CN(C)N=N1	REAL250004837369	0	31	-1.0	-55.78	294.13	0.80	-54.98
CC#CCS(=O)(=O)[N-]C(=O)CCCOCCOCC	REAL250004837370	0	39	-1.0	-54.72	348.44	1.57	-53.15
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)OC(SC)=C1	REAL250004837371	0	30	-1.0	-52.23	300.32	2.85	-49.38
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=NC(NC(C)=O)=C1	REAL250004837372	0	32	-1.0	-55.42	306.30	1.51	-53.91
CC#CCS(=O)(=O)[N-]C(=O)CN1N=CC=C1C	REAL250004837373	0	29	-1.0	-54.35	277.92	1.43	-52.92
CC#CCS(=O)(=O)[N-]C(=O)C1=NC=C2C(F)=CC=CN21	REAL250004837374	0	29	-1.0	-56.38	285.65	3.33	-53.05
CC#CCS(=O)(=O)[N-]C(=O)CCC1=CC(OC)=NO1	REAL250004837375	0	32	-1.0	-47.48	305.28	-0.09	-47.57
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC(C2CC2)=NO1	REAL250004837376	0	32	-1.0	-52.25	303.04	3.20	-49.05
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=C2SC=CC2=C1	REAL250004837377	0	28	-1.0	-51.18	285.51	2.41	-48.77
CC#CCS(=O)(=O)[N-]C(=O)C1=CSC=C1Cl	REAL250004837378	0	23	-1.0	-53.71	258.45	2.30	-51.41
CC#CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCOCC1	REAL250004837379	0	37	-1.0	-53.89	321.06	2.81	-51.08
CC#CCS(=O)(=O)[N-]C(=O)CC(CC)C(C)(C)C	REAL250004837380	0	40	-1.0	-50.02	317.80	3.86	-46.16
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1CC	REAL250004837381	0	32	-1.0	-50.72	293.94	4.30	-46.42
CC#CCS(=O)(=O)[N-]C(=O)C1=C(COC)SC=C1	REAL250004837382	0	30	-1.0	-55.54	295.35	1.59	-53.95
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C2C=CN(C)C2=C1	REAL250004837383	0	33	-1.0	-58.73	307.25	4.69	-54.04
CC#CCS(=O)(=O)[N-]C(=O)C1(C2CCCCO2)CCC1	REAL250004837384	0	40	-1.0	-51.55	326.22	3.76	-47.79
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C(=O)OC)=NN1C	REAL250004837385	0	32	-1.0	-50.20	309.35	1.64	-48.56
CC#CCS(=O)(=O)[N-]C(=O)C1=CN2CCC(C)CC2=N1	REAL250004837386	0	36	-1.0	-62.14	319.96	3.55	-58.59
CC#CCS(=O)(=O)[N-]C(=O)CC1CCC(F)(F)CC1	REAL250004837387	0	35	-1.0	-48.43	306.91	3.90	-44.53
CC#CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC(C)=C1	REAL250004837388	0	36	-1.0	-53.54	325.27	5.56	-47.98
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)O1	REAL250004837389	0	26	-1.0	-52.40	270.60	1.93	-50.47
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C(F)F)N=CO1	REAL250004837390	0	25	-1.0	-51.64	258.42	-1.62	-53.26
CC#CCS(=O)(=O)[N-]C(=O)C=CC1=CN=C(C)S1	REAL250004837391	0	29	-1.0	-52.82	293.16	2.00	-50.82
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=NN21	REAL250004837392	0	28	-1.0	-54.50	274.77	1.99	-52.51
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC=C(C(N)=O)N=C1	REAL250004837393	0	32	-1.0	-50.65	307.75	-1.42	-52.07
CC#CCS(=O)(=O)[N-]C(=O)C1=CN2CCOCC2=N1	REAL250004837394	0	31	-1.0	-61.15	290.07	0.58	-60.57
CC#CCS(=O)(=O)[N-]C(=O)C(OCC)C(C)C	REAL250004837395	0	35	-1.0	-53.23	304.67	3.26	-49.97
CC#CCS(=O)(=O)[N-]C(=O)[C@H](NC(C)=O)C(C)C	REAL250004837396	0	35	-1.0	-47.75	303.51	0.86	-46.89
CC#CCS(=O)(=O)[N-]C(=O)[C@@H](NC=O)C(C)C	REAL250004837397	0	32	-1.0	-48.22	287.16	0.31	-47.91
CC#CCS(=O)(=O)[N-]C(=O)C1=CON=C1CC	REAL250004837398	0	28	-1.0	-49.34	271.53	1.59	-47.75
CC#CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004837399	0	30	-1.0	-51.61	288.31	3.15	-48.46
CC#CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)O1	REAL250004837400	0	31	-1.0	-68.09	290.01	-1.35	-69.44
CC#CCS(=O)(=O)[N-]C(=O)C(CC)NC(C)=O	REAL250004837401	0	32	-1.0	-48.25	288.82	-0.32	-48.57
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(F)=C1F	REAL250004837402	0	29	-1.0	-58.22	284.68	3.71	-54.51
CC#CCS(=O)(=O)[N-]C(=O)[C@@H](CC(C)C)NC(C)=O	REAL250004837403	0	38	-1.0	-61.23	327.37	2.14	-59.09
CC#CCS(=O)(=O)[N-]C(=O)C1=CN2C=C(C)C=CC2=N1	REAL250004837404	0	32	-1.0	-62.24	303.69	3.91	-58.33
CC#CCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2S1	REAL250004837405	0	28	-1.0	-57.01	286.66	2.40	-54.61
CC#CCS(=O)(=O)[N-]C(=O)C1COC(=O)N1C	REAL250004837406	0	28	-1.0	-50.15	268.09	-0.21	-50.36
CC#CCS(=O)(=O)[N-]C(=O)C1=NC=C2C=CC=CN21	REAL250004837407	0	29	-1.0	-62.69	279.23	3.27	-59.42
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC1CCC1	REAL250004837408	0	36	-1.0	-51.10	322.48	4.01	-47.09
CC#CCS(=O)(=O)[N-]C(=O)C1=CON=C1C(C)C	REAL250004837409	0	31	-1.0	-49.88	291.41	2.19	-47.69
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C)S1	REAL250004837410	0	29	-1.0	-53.76	283.48	3.29	-50.47
CC#CCS(=O)(=O)[N-]C(=O)C12CC1CCCC2	REAL250004837411	0	33	-1.0	-54.19	285.53	3.65	-50.54
CC#CCS(=O)(=O)[N-]C(=O)C1CC1(C)Br	REAL250004837412	0	26	-1.0	-50.89	264.19	2.54	-48.35
CC#CCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCC1	REAL250004837413	0	29	-1.0	-55.92	271.89	2.83	-53.09
CC#CCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCCCO1	REAL250004837414	0	39	-1.0	-49.50	321.17	2.73	-46.77
CC#CCS(=O)(=O)[N-]C(=O)C(C)=CC1CCC(C)CC1	REAL250004837415	0	42	-1.0	-53.28	343.16	5.65	-47.63
CC#CCS(=O)(=O)[N-]C(=O)C1=NN(C)C2=CC=CC=C21	REAL250004837416	0	32	-1.0	-63.61	303.30	2.78	-60.83
CC#CCS(=O)(=O)[N-]C(=O)C1C(C)OC(C)C1C	REAL250004837417	0	36	-1.0	-53.47	305.34	2.57	-50.90
CC#CCS(=O)(=O)[N-]C(=O)CN1CC(=O)N(C)C1=O	REAL250004837418	0	31	-1.0	-54.67	298.72	0.48	-54.19
CC#CCS(=O)(=O)[N-]C(=O)[C@]12CCC[C@H]1OCC2	REAL250004837419	0	34	-1.0	-52.17	292.97	1.64	-50.53
CC#CCS(=O)(=O)[N-]C(=O)C1=COC(SC)=C1	REAL250004837420	0	27	-1.0	-54.23	280.76	2.06	-52.17
CC#CCS(=O)(=O)[N-]C(=O)C1=COC(C(F)F)=C1	REAL250004837421	0	26	-1.0	-54.73	271.35	1.96	-52.77
CC#CCS(=O)(=O)[N-]C(=O)C1CC(C2CC2)C1	REAL250004837422	0	33	-1.0	-52.83	294.69	3.98	-48.85
CC#CCS(=O)(=O)[N-]C(=O)CCCCCCSC	REAL250004837423	0	38	-1.0	-50.56	346.66	4.89	-45.67
CC#CCS(=O)(=O)[N-]C(=O)C=CSC1=CC=CC=C1	REAL250004837424	0	31	-1.0	-53.33	311.41	4.59	-48.74
CC#CCS(=O)(=O)[N-]C(=O)[C@@H]1CCCN1C(C)=O	REAL250004837425	0	33	-1.0	-67.86	293.87	2.30	-65.56
CC#CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CSC=C1	REAL250004837426	0	30	-1.0	-51.80	294.61	3.84	-47.96
CC#CCS(=O)(=O)[N-]C(=O)CC1=C2CCCCN2N=C1	REAL250004837427	0	36	-1.0	-55.40	319.68	2.92	-52.48
CC#CCS(=O)(=O)[N-]C(=O)C1(F)CCOCC1	REAL250004837428	0	30	-1.0	-49.32	274.16	0.67	-48.65
CC#CCS(=O)(=O)[N-]C(=O)C1C(C)C1C1CC1	REAL250004837429	0	33	-1.0	-52.61	288.44	4.03	-48.58
CC#CCS(=O)(=O)[N-]C(=O)C1CCCC12CC2	REAL250004837430	0	33	-1.0	-53.28	289.57	3.60	-49.68
CC#CCS(=O)(=O)[N-]C(=O)C1(C)CC2CCC1C2	REAL250004837431	0	36	-1.0	-54.93	296.93	3.69	-51.24
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=CC(OC)=C1C	REAL250004837432	0	32	-1.0	-51.15	293.02	1.11	-50.04
CC#CCS(=O)(=O)[N-]C(=O)CC1CC2=CC=CC=C2O1	REAL250004837433	0	34	-1.0	-58.05	310.63	4.15	-53.90
CC#CCS(=O)(=O)[N-]C(=O)C1(C)CCC(F)(F)CC1	REAL250004837434	0	35	-1.0	-47.54	302.58	3.52	-44.02
CC#CCS(=O)(=O)[N-]C(=O)C(C#N)(CC)CC	REAL250004837435	0	32	-1.0	-62.71	278.57	1.69	-61.02
CC#CCS(=O)(=O)[N-]C(=O)C1=CN(CCOC)N=C1	REAL250004837436	0	33	-1.0	-52.05	313.17	0.56	-51.49
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(OC)=C1C	REAL250004837437	0	36	-1.0	-55.77	318.95	3.60	-52.17
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)N(CCOC)N=C1	REAL250004837438	0	36	-1.0	-52.11	328.99	1.00	-51.11
CC#CCS(=O)(=O)[N-]C(=O)CC1(C2=CC=CC=C2)CC1	REAL250004837439	0	36	-1.0	-51.64	323.67	5.41	-46.23
CC#CCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1OC	REAL250004837440	0	29	-1.0	-63.99	276.92	1.44	-62.55
CC#CCS(=O)(=O)[N-]C(=O)C1CC(C)OC1C	REAL250004837441	0	33	-1.0	-49.34	288.16	1.28	-48.06
CC#CCS(=O)(=O)[N-]C(=O)C1CC2CC1C1CC12	REAL250004837442	0	34	-1.0	-52.10	279.54	3.44	-48.66
CC#CCS(=O)(=O)[N-]C(=O)C1CC2=CC=C(Cl)C=C21	REAL250004837443	0	30	-1.0	-50.66	297.94	4.59	-46.07
CC#CCS(=O)(=O)[N-]C(=O)C1=CN(CC)N=C1C	REAL250004837444	0	32	-1.0	-55.10	297.63	2.07	-53.03
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)N=C1	REAL250004837445	0	29	-1.0	-48.43	291.76	2.04	-46.39
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=CC(C(F)F)=C1	REAL250004837446	0	28	-1.0	-55.17	282.77	2.06	-53.11
CC#CCS(=O)(=O)[N-]C(=O)C(OCC)C1CCOC1	REAL250004837447	0	37	-1.0	-52.20	323.18	2.02	-50.18
CC#CCS(=O)(=O)[N-]C(=O)C(C)C(C)C(C)(C)C	REAL250004837448	0	40	-1.0	-51.10	310.30	3.65	-47.45
CC#CCS(=O)(=O)[N-]C(=O)C=CCCC1=CC=CC=C1	REAL250004837449	0	36	-1.0	-52.31	332.02	5.72	-46.59
CC#CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(Cl)N=C1	REAL250004837450	0	29	-1.0	-50.70	297.62	2.70	-48.00
CC#CCS(=O)(=O)[N-]C(=O)C1(CC)CCNC1=O	REAL250004837451	0	33	-1.0	-51.64	286.91	-0.06	-51.70
CC#CCS(=O)(=O)[N-]C(=O)C1=NC=C(OC)C=C1F	REAL250004837452	0	29	-1.0	-58.03	283.48	0.38	-57.65
CC#CCS(=O)(=O)[N-]C(=O)C(C)CN1C=CC(C)=N1	REAL250004837453	0	35	-1.0	-50.37	319.69	2.87	-47.50
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CN(C2CC2)C1=O	REAL250004837454	0	33	-1.0	-70.30	304.34	3.48	-66.82
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C)=CN=C1F	REAL250004837455	0	28	-1.0	-57.65	274.57	1.74	-55.91
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=C(F)C=C1C	REAL250004837456	0	28	-1.0	-45.93	271.20	1.72	-44.21
CC#CCS(=O)(=O)[N-]C(=O)C1CC12CC(OCC)C2	REAL250004837457	0	37	-1.0	-53.43	329.00	3.20	-50.23
CC#CCS(=O)(=O)[N-]C(=O)C1=CN(C(F)F)N=C1	REAL250004837459	0	26	-1.0	-51.64	270.55	0.77	-50.87
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(CCC)S1	REAL250004837460	0	32	-1.0	-53.50	309.57	4.23	-49.27
CC#CCS(=O)(=O)[N-]C(=O)C1=C(CC)N(C)N=C1CC	REAL250004837801	0	38	-1.0	-57.55	342.60	3.07	-54.48
CC#CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)N=C1	REAL250004837802	0	29	-1.0	-50.92	287.17	2.22	-48.70
CC#CCS(=O)(=O)[N-]C(=O)C1(N2C=CN=N2)CC1	REAL250004837803	0	29	-1.0	-46.08	276.26	1.32	-44.76
CC#CCS(=O)(=O)[N-]C(=O)C12CCC(CC1)CC2	REAL250004837804	0	36	-1.0	-53.90	298.54	3.88	-50.02
CC#CCS(=O)(=O)[N-]C(=O)C1=CC2=NC=NN2C=C1	REAL250004837805	0	28	-1.0	-50.87	275.60	3.34	-47.53
CC#CCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]2C[C@@H]1CO2	REAL250004837806	0	34	-1.0	-52.16	286.31	1.55	-50.61
CC#CCS(=O)(=O)[N-]C(=O)C1=C2C=NN(C)C2=NC=N1	REAL250004837807	0	30	-1.0	-50.18	291.33	1.67	-48.51
CC#CCS(=O)(=O)[N-]C(=O)C1=CC2=C(SC=C2)S1	REAL250004837808	0	26	-1.0	-52.54	282.15	3.35	-49.19
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1Cl	REAL250004837809	0	29	-1.0	-55.03	287.50	4.08	-50.95
CC#CCS(=O)(=O)[N-]C(=O)C(CC)CCOC	REAL250004837810	0	35	-1.0	-51.14	305.70	1.59	-49.55
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC=NN1C	REAL250004837811	0	29	-1.0	-51.70	276.21	1.04	-50.66
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=NN1CCF	REAL250004837812	0	29	-1.0	-47.99	280.90	2.08	-45.91
CC#CCS(=O)(=O)[N-]C(=O)C1=C(CC)SC=N1	REAL250004837813	0	28	-1.0	-56.88	277.80	1.27	-55.61
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=C2SC=CN12	REAL250004837814	0	26	-1.0	-55.39	270.12	2.57	-52.82
CC#CCS(=O)(=O)[N-]C(=O)CCC1=CN=C(C)S1	REAL250004837815	0	31	-1.0	-49.57	304.05	2.27	-47.30
CC#CCS(=O)(=O)[N-]C(=O)C1(C)CC2=CC=CC=C2C1	REAL250004837816	0	36	-1.0	-52.29	318.13	5.08	-47.21
CC#CCS(=O)(=O)[N-]C(=O)C1=NN(CCC)C=C1	REAL250004837817	0	32	-1.0	-60.94	300.22	2.22	-58.72
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=NN1C(C)CC	REAL250004837818	0	35	-1.0	-51.02	312.45	3.37	-47.65
CC#CCS(=O)(=O)[N-]C(=O)[C@H](C)CC(F)(F)F	REAL250004837819	0	28	-1.0	-45.11	270.58	2.20	-42.91
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CN1CC	REAL250004837820	0	30	-1.0	-56.12	278.54	3.77	-52.35
CC#CCS(=O)(=O)[N-]C(=O)C1(CC(F)F)CCC1	REAL250004837821	0	32	-1.0	-49.40	289.47	3.07	-46.33
CC#CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(F)F	REAL250004837822	0	30	-1.0	-46.16	280.90	3.27	-42.89
CC#CCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCCC2)O1	REAL250004837823	0	33	-1.0	-56.04	299.51	3.53	-52.51
CC#CCS(=O)(=O)[N-]C(=O)CN1CCNC(=O)C1	REAL250004837824	0	32	-1.0	-50.45	283.17	-3.53	-53.98
CC#CCS(=O)(=O)[N-]C(=O)C1NC(=O)CC1C	REAL250004837825	0	30	-1.0	-51.31	278.74	-0.96	-52.27
CC#CCS(=O)(=O)[N-]C(=O)C1CCC(=O)C(CC)C1	REAL250004837826	0	37	-1.0	-50.08	317.62	3.58	-46.50
CC#CCS(=O)(=O)[N-]C(=O)C1=C2C=COC2=CC=C1F	REAL250004837827	0	29	-1.0	-62.67	288.97	3.12	-59.55
CC#CCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCOC2	REAL250004837830	0	34	-1.0	-51.53	297.89	1.65	-49.88
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=N1	REAL250004837831	0	32	-1.0	-59.32	294.94	2.91	-56.41
CC#CCS(=O)(=O)[N-]C(=O)C1CNC(=O)CC1(C)C	REAL250004837832	0	36	-1.0	-47.56	304.99	0.01	-47.55
CC#CCS(=O)(=O)[N-]C(=O)C1=COC2=C1CCCC2	REAL250004837833	0	33	-1.0	-57.40	298.05	3.51	-53.89
CC#CCS(=O)(=O)[N-]C(=O)C1CC(CC)(CC)C1	REAL250004837834	0	38	-1.0	-52.07	316.16	4.07	-48.00
CC#CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(C)C	REAL250004837835	0	36	-1.0	-52.77	304.08	4.14	-48.63
CC#CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=N1	REAL250004837836	0	32	-1.0	-58.73	299.20	3.06	-55.67
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=CC=C1OC	REAL250004837837	0	29	-1.0	-57.72	276.20	1.55	-56.17
CC#CCS(=O)(=O)[N-]C(=O)C1=NN2CCNC(=O)C2=C1	REAL250004837838	0	31	-1.0	-64.14	296.58	-1.81	-65.95
CC#CCS(=O)(=O)[N-]C(=O)CCCOC(C)=O	REAL250004837839	0	31	-1.0	-52.03	294.46	2.28	-49.75
CC#CCS(=O)(=O)[N-]C(=O)C(CC(C)C)NC(C)=O	REAL250004837840	0	38	-1.0	-48.49	329.83	1.60	-46.89
CC#CCS(=O)(=O)[N-]C(=O)C1(C(=O)OCC)CC=CC1	REAL250004837841	0	36	-1.0	-51.37	325.25	3.90	-47.47
CC#CCS(=O)(=O)[N-]C(=O)CCC1=NC(C)=C(C)O1	REAL250004837842	0	34	-1.0	-52.09	315.92	0.46	-51.63
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CNC2=O	REAL250004837843	0	31	-1.0	-49.76	294.27	0.34	-49.42
CC#CCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H](C2CC2)O1	REAL250004837844	0	40	-1.0	-56.41	340.71	4.86	-51.55
CC#CCS(=O)(=O)[N-]C(=O)C1=CN(C2COC2)N=N1	REAL250004837845	0	30	-1.0	-56.66	289.55	-1.72	-58.38
CC#CCS(=O)(=O)[N-]C(=O)C1=NN(CCF)C=C1	REAL250004837846	0	29	-1.0	-58.64	285.32	1.60	-57.04
CC#CCS(=O)(=O)[N-]C(=O)CCC1=CC=C(F)N=C1	REAL250004837847	0	31	-1.0	-48.52	298.61	2.49	-46.03
CC#CCS(=O)(=O)[N-]C(=O)C12OC3C4COCC3C1C42	REAL250004837848	0	34	-1.0	-57.94	299.51	0.62	-57.32
CC#CCS(=O)(=O)[N-]C(=O)C1(C)CCC(=O)C1	REAL250004837849	0	31	-1.0	-47.33	281.04	2.01	-45.32
CC#CCS(=O)(=O)[N-]C(=O)CC1=CN=C(C)S1	REAL250004837850	0	28	-1.0	-50.79	282.65	1.49	-49.30
CC#CCS(=O)(=O)[N-]C(=O)CC(CC)CCC	REAL250004837851	0	37	-1.0	-50.73	311.92	3.90	-46.83
CC#CCS(=O)(=O)[N-]C(=O)C1=COC2=C1CSC2	REAL250004837852	0	28	-1.0	-53.64	282.59	2.46	-51.18
CC#CCS(=O)(=O)[N-]C(=O)C1=COC2=CC=C(C)C=C12	REAL250004837853	0	32	-1.0	-58.96	303.08	3.85	-55.11
CC#CCS(=O)(=O)[N-]C(=O)C1=COC2=CC(C)=CC=C12	REAL250004837854	0	32	-1.0	-57.66	303.06	3.85	-53.81
CC#CCS(=O)(=O)[N-]C(=O)CN1N=NC(C(C)(C)C)=N1	REAL250004837855	0	36	-1.0	-53.72	330.00	1.17	-52.55
CC#CCS(=O)(=O)[N-]C(=O)C1C(F)(F)C12CC2	REAL250004837856	0	27	-1.0	-51.05	271.92	2.94	-48.11
CC#CCS(=O)(=O)[N-]C(=O)C(F)C1=CC=C(F)C=C1	REAL250004837857	0	29	-1.0	-48.95	286.27	3.62	-45.33
C=CCOC(=O)NCC(=O)[N-]S(=O)(=O)CC#CC	REAL250004837858	0	31	-1.0	-46.13	300.20	-0.86	-46.99
CC#CCS(=O)(=O)[N-]C(=O)C1=C(COC)C=CO1	REAL250004837859	0	30	-1.0	-53.12	288.24	0.65	-52.47
CC#CCS(=O)(=O)[N-]C(=O)C1=CN(CCCF)N=N1	REAL250004837860	0	31	-1.0	-56.71	302.59	0.90	-55.81
CC#CCS(=O)(=O)[N-]C(=O)C1=CC2=C(S1)N(C)N=C2	REAL250004837861	0	29	-1.0	-52.90	294.35	1.97	-50.93
CC#CCS(=O)(=O)[N-]C(=O)C1CC2C=CCC(C2)C1	REAL250004837862	0	37	-1.0	-49.74	283.72	5.19	-44.55
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=CC(OC)=C1	REAL250004837863	0	29	-1.0	-52.35	278.11	0.41	-51.94
CC#CCS(=O)(=O)[N-]C(=O)C[C@H]1COC(=O)N1	REAL250004837864	0	28	-1.0	-50.94	267.64	-2.13	-53.07
CC#CCS(=O)(=O)[N-]C(=O)CCC1=NC(C)=CN1	REAL250004837865	0	32	-1.0	-52.62	298.66	1.60	-51.02
CC#CCS(=O)(=O)[N-]C(=O)C(OC)C1CC(F)(F)C1	REAL250004837866	0	33	-1.0	-50.61	309.98	2.86	-47.75
CC#CCS(=O)(=O)[N-]C(=O)COC1CCCOC1	REAL250004837867	0	34	-1.0	-52.28	303.48	1.04	-51.24
CC#CCS(=O)(=O)[N-]C(=O)C1CC(C)(C(C)(C)C)C1	REAL250004837868	0	41	-1.0	-52.39	329.60	4.30	-48.09
CC#CCS(=O)(=O)[N-]C(=O)CCC1=NN(C)C(C)=C1	REAL250004837869	0	35	-1.0	-55.45	320.51	2.52	-52.93
CC#CCS(=O)(=O)[N-]C(=O)C1=NN(C)C(F)=C1	REAL250004837870	0	26	-1.0	-53.08	263.89	0.55	-52.53
CC#CCS(=O)(=O)[N-]C(=O)C1C(C)(C)C1(F)F	REAL250004837871	0	29	-1.0	-49.44	272.99	2.57	-46.87
CC#CCS(=O)(=O)[N-]C(=O)[C@]12CCC[C@H]1CC(=O)C2	REAL250004837872	0	35	-1.0	-57.40	303.56	3.08	-54.32
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=O)NCC2=C1	REAL250004837873	0	31	-1.0	-53.00	295.81	0.43	-52.57
CC#CCS(=O)(=O)[N-]C(=O)C1=NC=C(Cl)C=N1	REAL250004837874	0	24	-1.0	-54.14	261.83	0.73	-53.41
CC#CCS(=O)(=O)[N-]C(=O)C1=C(CC)N(CC)N=C1	REAL250004837875	0	35	-1.0	-54.79	317.63	2.68	-52.11
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)C=C1F	REAL250004837876	0	30	-1.0	-49.98	302.24	3.94	-46.04
CC#CCS(=O)(=O)[N-]C(=O)CC(CC)C1CC1	REAL250004837877	0	35	-1.0	-49.65	301.42	3.92	-45.73
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C2CCOCC2=C1	REAL250004837878	0	34	-1.0	-55.48	307.29	3.03	-52.45
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)C(F)=C1	REAL250004837879	0	31	-1.0	-56.75	298.63	3.41	-53.34
CC#CCS(=O)(=O)[N-]C(=O)C1CC2(CC(=O)N2)C1	REAL250004837880	0	31	-1.0	-52.43	288.70	-1.12	-53.55
CC#CCS(=O)(=O)[N-]C(=O)C1CCC2=NN=NN2C1	REAL250004837881	0	31	-1.0	-45.46	286.01	0.55	-44.91
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=NN1COC	REAL250004837882	0	30	-1.0	-52.49	286.37	-0.31	-52.80
CC#CCS(=O)(=O)[N-]C(=O)CN1N=NN=C1C1CC1	REAL250004837883	0	31	-1.0	-53.05	297.72	1.43	-51.62
CC#CCS(=O)(=O)[N-]C(=O)C1=NN(CC)C=C1Cl	REAL250004837884	0	29	-1.0	-59.85	293.87	1.96	-57.89
CC#CCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=N1	REAL250004837885	0	28	-1.0	-52.13	278.24	2.34	-49.79
CC#CCS(=O)(=O)[N-]C(=O)C(CC)C1CCOCC1	REAL250004837886	0	39	-1.0	-52.25	316.89	2.39	-49.86
CC#CCS(=O)(=O)[N-]C(=O)CCC1CCC(=O)NC1	REAL250004837888	0	36	-1.0	-51.46	315.40	0.52	-50.94
CC#CCS(=O)(=O)[N-]C(=O)C1=CON=C1C1CCC1	REAL250004837889	0	32	-1.0	-50.59	297.61	2.92	-47.67
CC#CCS(=O)(=O)[N-]C(=O)C(F)CC1CCCC1	REAL250004837890	0	35	-1.0	-49.29	307.82	3.95	-45.34
CC#CCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCCO2	REAL250004837891	0	34	-1.0	-54.99	298.57	1.86	-53.13
CC#CCS(=O)(=O)[N-]C(=O)CC1CCCC2(CCC2)O1	REAL250004837892	0	40	-1.0	-57.09	335.84	4.28	-52.81
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C2CNC(=O)C2=C1	REAL250004837893	0	31	-1.0	-65.52	295.77	0.43	-65.09
CC#CCS(=O)(=O)[N-]C(=O)C1CNC(=O)CC12CCC2	REAL250004837894	0	37	-1.0	-54.07	314.78	0.73	-53.34
CC#CCS(=O)(=O)[N-]C(=O)C1C[C@H]2CC(OC)[C@H]2C1	REAL250004837895	0	37	-1.0	-51.80	317.50	2.52	-49.28
CC#CCS(=O)(=O)[N-]C(=O)C1=C2C=C(C)OC2=CC=C1	REAL250004837896	0	32	-1.0	-59.75	300.60	4.06	-55.69
CC#CCS(=O)(=O)[N-]C(=O)[C@H]1CCC2=CC=CC=C21	REAL250004837897	0	33	-1.0	-52.48	298.37	4.57	-47.91
CC#CCS(=O)(=O)[N-]C(=O)CC12CCC(CC1)C2(C)C	REAL250004837898	0	42	-1.0	-51.97	330.49	4.80	-47.17
CC#CCS(=O)(=O)[N-]C(=O)C1CCC2(CCC2)CC1	REAL250004837899	0	39	-1.0	-51.64	321.96	4.72	-46.92
CC#CCS(=O)(=O)[N-]C(=O)C1=C2C=CSC2=CC=C1	REAL250004837900	0	29	-1.0	-56.05	286.21	4.22	-51.83
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C2C=CSC2=C1	REAL250004837901	0	29	-1.0	-55.58	290.46	4.31	-51.27
CC#CCS(=O)(=O)[N-]C(=O)C1(C)CCC(C)C1	REAL250004837902	0	35	-1.0	-52.99	298.90	3.56	-49.43
CC#CCS(=O)(=O)[N-]C(=O)C1=C(CC)OC=C1C	REAL250004837903	0	32	-1.0	-56.63	301.33	3.05	-53.58
CC#CCS(=O)(=O)[N-]C(=O)C12CCCC1CCC2	REAL250004837904	0	36	-1.0	-54.98	299.50	4.00	-50.98
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC(OC)=C1	REAL250004837905	0	32	-1.0	-51.09	302.53	0.27	-50.82
CC#CCS(=O)(=O)[N-]C(=O)CC(C)(C)CCOC	REAL250004837906	0	38	-1.0	-48.06	317.02	1.89	-46.17
CC#CCS(=O)(=O)[N-]C(=O)CC1COCCO1	REAL250004837907	0	31	-1.0	-54.32	280.94	0.43	-53.89
CC#CCS(=O)(=O)[N-]C(=O)CC(C)(C)C(C)(F)F	REAL250004837908	0	34	-1.0	-47.38	292.88	2.90	-44.48
CC#CCS(=O)(=O)[N-]C(=O)C1CC(C)(CC)C1	REAL250004837909	0	35	-1.0	-52.08	300.16	3.56	-48.52
CC#CCS(=O)(=O)[N-]C(=O)CCC=CBr	REAL250004837910	0	26	-1.0	-47.05	271.72	2.58	-44.47
CC#CCS(=O)(=O)[N-]C(=O)CC(C)C(F)F	REAL250004837911	0	28	-1.0	-48.95	265.57	2.10	-46.85
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC=C1C	REAL250004837912	0	31	-1.0	-50.45	286.52	2.38	-48.07
CC#CCS(=O)(=O)[N-]C(=O)C(C)C1=CC(C)=CC(F)=C1	REAL250004837913	0	35	-1.0	-53.06	320.70	4.77	-48.29
CC#CCS(=O)(=O)[N-]C(=O)C1CCCC2=CC=NN21	REAL250004837914	0	33	-1.0	-56.68	296.29	2.41	-54.27
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCC2=C1	REAL250004837915	0	32	-1.0	-53.88	294.09	3.02	-50.86
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)N=C1C	REAL250004837916	0	34	-1.0	-47.71	312.29	3.19	-44.52
CC#CCS(=O)(=O)[N-]C(=O)CC1OCCC1(C)C	REAL250004837917	0	36	-1.0	-55.55	307.60	2.44	-53.11
CC#CCS(=O)(=O)[N-]C(=O)CCC1=NN=C(C)N1C	REAL250004837918	0	34	-1.0	-54.97	312.75	3.16	-51.81
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=C(CC)N=C1C	REAL250004837919	0	33	-1.0	-47.18	303.27	2.10	-45.08
CC#CCS(=O)(=O)[N-]C(=O)[C@@H]1CO[C@@H]2CCCC[C@@H]21	REAL250004837920	0	37	-1.0	-53.61	306.26	2.21	-51.40
CC#CCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]2[C@@H](C1)C2(F)F	REAL250004837921	0	33	-1.0	-52.91	294.66	3.80	-49.11
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC(C)=N1	REAL250004837922	0	30	-1.0	-53.09	287.93	1.40	-51.69
CC#CCS(=O)(=O)[N-]C(=O)C1(C2CCCCO2)CC1	REAL250004837923	0	37	-1.0	-51.42	317.14	3.21	-48.21
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)SN=C1	REAL250004837924	0	25	-1.0	-47.62	256.71	1.31	-46.31
CC#CCS(=O)(=O)[N-]C(=O)C1=C2COC(C)(C)C2=NN1	REAL250004837925	0	34	-1.0	-48.82	312.14	-0.15	-48.97
CC#CCS(=O)(=O)[N-]C(=O)C=CC1=CN=CC=N1	REAL250004837926	0	28	-1.0	-53.55	278.11	0.68	-52.87
CC#CCS(=O)(=O)[N-]C(=O)C1=CN(C2CCCC2)N=C1	REAL250004837927	0	36	-1.0	-53.46	320.79	3.28	-50.18
CC#CCS(=O)(=O)[N-]C(=O)C1=CSC(CCC)=N1	REAL250004837928	0	31	-1.0	-56.69	304.20	2.00	-54.69
CC#CCS(=O)(=O)[N-]C(=O)C1=C(Cl)C(C)=NN1C	REAL250004837929	0	29	-1.0	-49.55	289.34	2.18	-47.37
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=C(F)C(F)=C1	REAL250004837930	0	25	-1.0	-42.87	261.26	1.14	-41.73
CC#CCS(=O)(=O)[N-]C(=O)C(OC)C(=O)OC	REAL250004837931	0	29	-1.0	-52.75	283.37	1.08	-51.67
CC#CCS(=O)(=O)[N-]C(=O)[C@@]1(C)C[C@H]1C(=O)OC	REAL250004837932	0	32	-1.0	-61.37	301.96	2.47	-58.90
CC#CCS(=O)(=O)[N-]C(=O)[C@@H]1CCC2=CC=CC=C21	REAL250004837933	0	33	-1.0	-53.30	295.85	4.81	-48.49
CC#CCS(=O)(=O)[N-]C(=O)C1=NC=CC(OC)=C1F	REAL250004837934	0	29	-1.0	-62.76	283.57	0.43	-62.33
CC#CCS(=O)(=O)[N-]C(=O)C1=NN(CC#N)C=C1	REAL250004837935	0	27	-1.0	-68.33	278.25	1.18	-67.15
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C2CCOC2=C1	REAL250004837936	0	31	-1.0	-57.97	289.40	2.79	-55.18
CC#CCS(=O)(=O)[N-]C(=O)CC1C[C@@H]2COC[C@H]12	REAL250004837937	0	34	-1.0	-49.95	292.95	1.73	-48.22
CC#CCS(=O)(=O)[N-]C(=O)CN1N=NC(C2CC2)=N1	REAL250004837938	0	31	-1.0	-53.82	299.70	1.08	-52.74
CC#CCS(=O)(=O)[N-]C(=O)CCN1C=NC(C)=CC1=O	REAL250004837939	0	34	-1.0	-54.91	317.79	2.93	-51.98
CC#CCS(=O)(=O)[N-]C(=O)C1=NN(CC)C=N1	REAL250004837940	0	28	-1.0	-64.08	273.73	2.08	-62.00
CC#CCS(=O)(=O)[N-]C(=O)C(C)CC1CCC1	REAL250004837942	0	35	-1.0	-51.25	300.08	3.80	-47.45
CC#CCS(=O)(=O)[N-]C(=O)CCCC1CCC1	REAL250004837943	0	35	-1.0	-50.21	307.16	4.17	-46.04
CC#CCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004837944	0	35	0.0	-44.03	290.84	3.04	-40.99
CC#CCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004837944	1	35	0.0	-55.90	297.06	2.86	-53.04
CC#CCS(=O)(=O)[N-]C(=O)C(C)CN1C=CN=C1	REAL250004837945	0	32	-1.0	-46.73	294.65	3.60	-43.13
CC#CCS(=O)(=O)[N-]C(=O)C=CCOC1=CC=CC=C1	REAL250004837946	0	34	-1.0	-53.83	319.08	3.74	-50.09
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=C2OC=CC2=C1	REAL250004837947	0	28	-1.0	-52.79	275.88	0.21	-52.58
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)CC#CC	REAL250004837948	0	35	-1.0	-48.24	298.29	3.44	-44.80
CC#CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](OC(C)(C)C)C1	REAL250004837949	0	39	-1.0	-54.25	333.26	2.94	-51.31
CC#CCS(=O)(=O)[N-]C(=O)CC(CC)C1CCC1	REAL250004837950	0	38	-1.0	-50.75	315.77	4.37	-46.38
CC#CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1C	REAL250004837951	0	32	-1.0	-52.81	298.59	2.78	-50.03
CC#CCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1C	REAL250004837952	0	32	-1.0	-51.56	298.74	2.82	-48.74
CC#CCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC(Cl)=C1	REAL250004837953	0	29	-1.0	-50.28	297.79	2.74	-47.54
CC#CCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CS1	REAL250004837954	0	30	-1.0	-53.01	290.09	3.83	-49.18
CC#CCS(=O)(=O)[N-]C(=O)C1CC2CCC(C2)C1	REAL250004837955	0	36	-1.0	-52.38	295.63	3.88	-48.50
CC#CCS(=O)(=O)[N-]C(=O)C1CC(=O)C1(C)C	REAL250004837956	0	31	-1.0	-45.38	281.49	1.96	-43.42
CC#CCS(=O)(=O)[N-]C(=O)C1=C(CCC)N=CO1	REAL250004837957	0	31	-1.0	-52.27	291.64	-0.37	-52.64
CC#CCS(=O)(=O)[N-]C(=O)C1=NC(C)=CC=C1C	REAL250004837958	0	31	-1.0	-57.66	287.05	2.27	-55.39
CC#CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H](N2C=CN=N2)C1	REAL250004837959	0	32	-1.0	-55.46	294.88	1.24	-54.22
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC=C(CCC)C=C1	REAL250004837960	0	38	-1.0	-50.93	340.33	5.74	-45.19
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(=O)N(C(C)C)C=C1	REAL250004837961	0	35	-1.0	-60.19	316.95	3.07	-57.12
C=CC1(CC(=O)[N-]S(=O)(=O)CC#CC)CCOCC1	REAL250004837962	0	37	-1.0	-48.01	304.05	1.88	-46.13
CC#CCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=C(F)C=C1	REAL250004837963	0	33	-1.0	-50.98	307.26	4.78	-46.20
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)CF)C=C1	REAL250004837964	0	31	-1.0	-57.41	302.36	3.58	-53.83
CC#CCS(=O)(=O)[N-]C(=O)C1=C2C=CNC2=CN=C1	REAL250004837965	0	29	-1.0	-61.43	277.35	1.14	-60.29
CC#CCS(=O)(=O)[N-]C(=O)C1(C)CCC(C)(C)CC1	REAL250004837966	0	41	-1.0	-53.39	325.44	4.30	-49.09
CC#CCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2	REAL250004837967	0	31	-1.0	-50.06	281.88	0.98	-49.08
CC#CCS(=O)(=O)[N-]C(=O)C12CC(CO1)CCC2	REAL250004837969	0	34	-1.0	-55.08	288.14	1.67	-53.41
CC#CCS(=O)(=O)[N-]C(=O)C12CCOC1CCOC2	REAL250004837970	0	35	-1.0	-56.85	297.19	1.04	-55.81
CC#CCS(=O)(=O)[N-]C(=O)C1(CC(C)=O)CCCC1	REAL250004837971	0	37	-1.0	-63.90	317.40	3.85	-60.05
CC#CCS(=O)(=O)[N-]C(=O)C(C1CC1)C1CCCO1	REAL250004837972	0	37	-1.0	-48.74	318.24	3.28	-45.46
CC#CCS(=O)(=O)[N-]C(=O)CC1CCN2C=NC=C2C1	REAL250004837974	0	36	-1.0	-55.48	314.56	4.42	-51.06
CC#CCS(=O)(=O)[N-]C(=O)CCCCCN1C=NN=N1	REAL250004837975	0	36	-1.0	-61.12	331.37	3.05	-58.07
CC#CCS(=O)(=O)[N-]C(=O)CCC1=NC=C(F)C=N1	REAL250004837976	0	30	-1.0	-50.35	293.75	1.59	-48.76
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=CC2=C1CCCC2	REAL250004837977	0	35	-1.0	-53.58	305.68	3.57	-50.01
CC#CCS(=O)(=O)[N-]C(=O)C1=C2C(C)=CC=CN2N=C1	REAL250004837978	0	32	-1.0	-59.28	293.63	3.19	-56.09
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CN=NN21	REAL250004837979	0	28	-1.0	-61.28	273.64	1.59	-59.69
CC#CCS(=O)(=O)[N-]C(=O)C1=NC2=C(C)C=NN2C=C1	REAL250004837980	0	31	-1.0	-53.43	298.69	2.41	-51.02
CC#CCS(=O)(=O)[N-]C(=O)C1=C2SN=CC2=CC=C1	REAL250004837981	0	28	-1.0	-61.69	283.54	3.09	-58.60
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)C=N1	REAL250004837982	0	28	-1.0	-55.01	283.64	1.96	-53.05
C#CCC1(C(=O)[N-]S(=O)(=O)CC#CC)CCCC1	REAL250004837983	0	34	-1.0	-54.09	301.36	4.56	-49.53
CC#CCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCCO1	REAL250004837984	0	30	-1.0	-48.53	282.67	0.90	-47.63
CC#CCS(=O)(=O)[N-]C(=O)C1CCCC2=C1N=CS2	REAL250004837985	0	32	-1.0	-56.90	299.94	2.70	-54.20
CC#CCS(=O)(=O)[N-]C(=O)C1(N2C=NC=N2)CC1	REAL250004837986	0	29	-1.0	-48.02	279.63	3.61	-44.41
CC#CCS(=O)(=O)[N-]C(=O)C=CC1=NC=CC=C1C	REAL250004837988	0	32	-1.0	-56.13	300.89	3.06	-53.07
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1[N+](=O)[O-]	REAL250004837989	0	31	-1.0	-65.64	299.44	4.68	-60.96
CC#CCS(=O)(=O)[N-]C(=O)C1=CSC=C1CC	REAL250004837990	0	29	-1.0	-53.74	282.08	3.18	-50.56
CC#CCS(=O)(=O)[N-]C(=O)C1CC(C(C)C)C1	REAL250004837991	0	35	-1.0	-51.92	304.43	3.79	-48.13
CC#CCS(=O)(=O)[N-]C(=O)C1=NNC(=O)C(C)=C1	REAL250004837992	0	28	-1.0	-46.68	274.08	-1.01	-47.69
CC#CCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=N1	REAL250004837993	0	28	-1.0	-63.83	275.51	1.15	-62.68
CC#CCS(=O)(=O)[N-]C(=O)CC1CCC(C)C(C)C1	REAL250004837994	0	41	-1.0	-50.83	323.39	4.52	-46.31
CC#CCS(=O)(=O)[N-]C(=O)C1=NC=CC2=NC=CC=C21	REAL250004837995	0	30	-1.0	-54.83	285.31	1.32	-53.51
CC#CCS(=O)(=O)[N-]C(=O)CC1=CN=CN=C1	REAL250004837996	0	27	-1.0	-49.36	265.58	1.53	-47.83
CC#CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004837997	0	30	-1.0	-53.58	285.88	4.03	-49.55
CC#CCS(=O)(=O)[N-]C(=O)C1(C(=O)OC)CC1C	REAL250004837998	0	32	-1.0	-50.48	294.94	2.82	-47.66
CC#CCS(=O)(=O)[N-]C(=O)C1=CSC2=CN=CN21	REAL250004837999	0	26	-1.0	-47.45	268.83	3.25	-44.20
CC#CCS(=O)(=O)[N-]C(=O)C1CCCC2=C1N(C)N=N2	REAL250004838000	0	35	-1.0	-50.00	309.17	1.25	-48.75
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)C)=C1F	REAL250004838001	0	35	-1.0	-60.66	316.92	4.87	-55.79
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C(C)C)=CC=C1F	REAL250004838002	0	35	-1.0	-58.61	318.28	4.90	-53.71
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)N=C1C	REAL250004838003	0	29	-1.0	-45.72	285.75	2.05	-43.67
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=C(C(C)(C)C)O1	REAL250004838004	0	34	-1.0	-53.89	314.42	0.60	-53.29
CC#CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C1	REAL250004838005	0	31	-1.0	-54.39	292.85	4.61	-49.78
CC#CCS(=O)(=O)[N-]C(=O)C1(COC)CC=CCC1	REAL250004838006	0	37	-1.0	-55.17	318.99	2.44	-52.73
CC#CCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)CO2	REAL250004838007	0	31	-1.0	-53.91	281.85	1.02	-52.89
CC#CCS(=O)(=O)[N-]C(=O)C1(C2CC2)CCCO1	REAL250004838008	0	34	-1.0	-53.11	298.82	2.59	-50.52
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=CN(C)C1=O	REAL250004838009	0	28	-1.0	-66.72	271.72	1.77	-64.95
C=CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)CC#CC	REAL250004838010	0	41	-1.0	-50.20	343.44	5.71	-44.49
C=CCC(CC(C)C)C(=O)[N-]S(=O)(=O)CC#CC	REAL250004838011	0	38	-1.0	-50.76	324.19	4.74	-46.02
CC#CCS(=O)(=O)[N-]C(=O)C(OCC(C)C)C(C)C	REAL250004838012	0	41	-1.0	-53.63	346.27	4.74	-48.89
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=C2N=CC=CN12	REAL250004838013	0	28	-1.0	-57.90	273.68	4.10	-53.80
CC#CCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2C	REAL250004838014	0	34	-1.0	-49.65	297.89	2.00	-47.65
CC#CCS(=O)(=O)[N-]C(=O)C12COC(C=CC1)C2	REAL250004838015	0	32	-1.0	-50.48	283.00	1.41	-49.07
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C2CCC2)ON=C1	REAL250004838016	0	32	-1.0	-48.87	297.04	3.19	-45.68
CC#CCS(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=C(F)C=C1	REAL250004838018	0	32	-1.0	-49.10	299.27	4.10	-45.00
CC#CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C2=CC=CC=C2)C1	REAL250004838019	0	36	-1.0	-54.07	319.57	5.32	-48.75
CC#CCS(=O)(=O)[N-]C(=O)CC(CC)CC(F)(F)F	REAL250004838020	0	34	-1.0	-50.17	301.22	3.33	-46.84
CC#CCS(=O)(=O)[N-]C(=O)C12COC(C1)CCC2	REAL250004838021	0	34	-1.0	-51.06	287.23	1.48	-49.58
CC#CCS(=O)(=O)[N-]C(=O)C12CCC(CO1)C2	REAL250004838022	0	31	-1.0	-54.72	276.29	1.07	-53.65
CC#CCS(=O)(=O)[N-]C(=O)C12CCC(C)(C1)OC2	REAL250004838023	0	34	-1.0	-50.99	297.63	1.57	-49.42
CC#CCS(=O)(=O)[N-]C(=O)C1CC2(CC2F)C1	REAL250004838024	0	30	-1.0	-51.44	281.39	3.28	-48.16
CC#CCS(=O)(=O)[N-]C(=O)C1=NN2CC(F)CC2=C1	REAL250004838025	0	30	-1.0	-64.93	287.74	1.52	-63.41
CC#CCS(=O)(=O)[N-]C(=O)C1(C#N)CC1(C)C	REAL250004838026	0	30	-1.0	-49.54	280.44	1.31	-48.23
CC#CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC(OC)=N1	REAL250004838028	0	35	-1.0	-52.29	323.74	1.08	-51.21
CC#CCS(=O)(=O)[N-]C(=O)C1=NN(C)C2=C1COCC2	REAL250004838029	0	34	-1.0	-62.53	308.98	0.54	-61.99
CC#CCS(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=CC(C)=C1	REAL250004838030	0	35	-1.0	-52.43	314.28	4.70	-47.73
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=C(OC)C=C1C	REAL250004838031	0	32	-1.0	-48.90	296.91	0.30	-48.60
CC#CCS(=O)(=O)[N-]C(=O)C[C@@H]1CC=CCC1	REAL250004838032	0	33	-1.0	-50.92	287.78	3.69	-47.23
CC#CCS(=O)(=O)[N-]C(=O)C1=CC2=C(C=CS2)N1C	REAL250004838034	0	30	-1.0	-54.51	294.40	4.00	-50.51
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)N(C2CCC2)N=C1	REAL250004838035	0	36	-1.0	-54.34	321.57	3.30	-51.04
CC#CCS(=O)(=O)[N-]C(=O)C=CCOCCOC	REAL250004838036	0	34	-1.0	-56.10	318.36	0.42	-55.68
CC#CCS(=O)(=O)[N-]C(=O)C1CC=C(C)CC1	REAL250004838037	0	33	-1.0	-51.09	290.79	3.60	-47.49
CC#CCS(=O)(=O)[N-]C(=O)C[C@@H](CC)C(C)C	REAL250004838038	0	37	-1.0	-50.33	304.30	3.52	-46.81
CC#CCS(=O)(=O)[N-]C(=O)CC1=C(C)C=CS1	REAL250004838039	0	29	-1.0	-50.84	285.34	3.21	-47.63
CC#CCS(=O)(=O)[N-]C(=O)C(CC)N1C=NC=N1	REAL250004838040	0	31	-1.0	-45.85	287.86	3.32	-42.53
CC#CCS(=O)(=O)[N-]C(=O)CN1N=C(C)C(C)=C1C	REAL250004838041	0	35	-1.0	-56.32	317.55	2.57	-53.75
C#CCC1(C(=O)[N-]S(=O)(=O)CC#CC)CCOC1	REAL250004838042	0	32	-1.0	-50.16	290.95	1.92	-48.24
CC#CCS(=O)(=O)[N-]C(=O)C1=CSC(C(C)=O)=N1	REAL250004838043	0	27	-1.0	-61.95	283.42	0.31	-61.64
CC#CCS(=O)(=O)[N-]C(=O)C=CC1CCCO1	REAL250004838044	0	31	-1.0	-54.16	286.10	1.41	-52.75
CC#CCS(=O)(=O)[N-]C(=O)C1=CN2N=CC=C2C=C1	REAL250004838045	0	29	-1.0	-53.03	280.71	2.72	-50.31
CC#CCS(=O)(=O)[N-]C(=O)C1CCCC2=NN=CN21	REAL250004838046	0	32	-1.0	-50.35	287.90	3.80	-46.55
CC#CCS(=O)(=O)[N-]C(=O)CC1CCCC(C)(C)O1	REAL250004838047	0	39	-1.0	-55.26	324.80	3.54	-51.72
CC#CCS(=O)(=O)[N-]C(=O)C1CCC(=O)N1CC	REAL250004838048	0	33	-1.0	-51.58	298.29	1.48	-50.10
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=NC2=C1CCC2	REAL250004838049	0	32	-1.0	-53.15	291.41	2.98	-50.17
CC#CCS(=O)(=O)[N-]C(=O)C(OC)C1=CC=CN=C1	REAL250004838050	0	32	-1.0	-55.74	302.94	1.78	-53.96
CC#CCS(=O)(=O)[N-]C(=O)CCC1=CC(C)=NC(C)=C1	REAL250004838051	0	37	-1.0	-49.80	335.45	3.78	-46.02
CC#CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC(=O)N1	REAL250004838052	0	32	-1.0	-51.47	301.99	1.12	-50.35
CC#CCS(=O)(=O)[N-]C(=O)C1=CN(C2CCC2)N=C1C	REAL250004838053	0	36	-1.0	-55.20	319.28	3.07	-52.13
CC#CCS(=O)(=O)[N-]C(=O)C1=CSC(C)=C1CC	REAL250004838054	0	32	-1.0	-54.50	301.77	3.89	-50.61
CC#CCS(=O)(=O)[N-]C(=O)C1CC(OC(F)(F)F)C1	REAL250004838055	0	30	-1.0	-47.11	294.84	1.38	-45.73
CC#CCS(=O)(=O)[N-]C(=O)C1CCOC(=O)CC1	REAL250004838056	0	32	-1.0	-53.00	286.08	2.30	-50.70
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)N(CC)N=N1	REAL250004838057	0	31	-1.0	-55.86	291.33	0.49	-55.37
CC#CCS(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)C(C)=C1	REAL250004838058	0	32	-1.0	-49.35	299.38	2.38	-46.97
CC#CCS(=O)(=O)[N-]C(=O)CC1CCCC(F)(F)C1	REAL250004838059	0	35	-1.0	-50.25	306.91	3.89	-46.36
CC#CCS(=O)(=O)[N-]C(=O)CN1N=NN=C1C	REAL250004838060	0	27	-1.0	-52.62	266.82	-0.05	-52.67
CC#CCS(=O)(=O)[N-]C(=O)CC1CC(C(F)F)C1	REAL250004838061	0	32	-1.0	-50.40	297.67	3.50	-46.90
CC#CCS(=O)(=O)[N-]C(=O)C1=C(Cl)C=C(C)S1	REAL250004838062	0	26	-1.0	-53.43	280.30	3.14	-50.29
CC#CCS(=O)(=O)[N-]C(=O)C1CCC(=O)N(C2CC2)C1	REAL250004838063	0	37	-1.0	-47.97	322.55	2.53	-45.44
CC#CCS(=O)(=O)[N-]C(=O)CC1=CN=NN1C	REAL250004838064	0	28	-1.0	-51.86	270.32	-0.16	-52.02
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1C(=O)NC2	REAL250004838066	0	31	-1.0	-74.97	290.14	1.72	-73.25
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(CC)C(Cl)=C1	REAL250004838067	0	32	-1.0	-51.52	310.14	4.77	-46.75
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(CC2CC2)C=C1	REAL250004838068	0	36	-1.0	-54.51	328.06	5.94	-48.57
CC#CCS(=O)(=O)[N-]C(=O)C1=NC=C(F)C=N1	REAL250004838069	0	24	-1.0	-53.82	251.47	0.30	-53.52
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCCC2=C1	REAL250004838070	0	35	-1.0	-52.93	311.53	3.61	-49.32
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC1CC1	REAL250004838071	0	33	-1.0	-50.24	297.78	3.68	-46.56
CC#CCS(=O)(=O)[N-]C(=O)C1CCOCC1(C)C	REAL250004838072	0	36	-1.0	-49.36	296.77	1.61	-47.75
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=NN=CN21	REAL250004838073	0	28	-1.0	-50.60	270.92	4.23	-46.37
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C(F)F)C=NN1C	REAL250004838074	0	29	-1.0	-55.80	282.78	2.00	-53.80
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C)=NN1C1CCC1	REAL250004838075	0	36	-1.0	-52.28	321.93	3.91	-48.37
CC#CCS(=O)(=O)[N-]C(=O)C1CCC(F)(F)CO1	REAL250004838076	0	30	-1.0	-53.34	282.31	1.98	-51.36
CC#CCS(=O)(=O)[N-]C(=O)CC1OCCCC1(C)C	REAL250004838077	0	39	-1.0	-54.45	319.65	3.20	-51.25
CC#CCS(=O)(=O)[N-]C(=O)CCC1COC(C)(C)O1	REAL250004838078	0	37	-1.0	-50.23	327.74	1.70	-48.53
CC#CCS(=O)(=O)[N-]C(=O)CN1N=NC(C)=N1	REAL250004838079	0	27	-1.0	-52.79	268.25	-0.43	-53.22
CC#CCS(=O)(=O)[N-]C(=O)C12CCC(C)(CC1)CO2	REAL250004838080	0	37	-1.0	-54.98	310.74	2.29	-52.69
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C2C=COC2=C1	REAL250004838081	0	29	-1.0	-56.62	280.75	3.29	-53.33
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)NC1=O	REAL250004838082	0	32	-1.0	-68.49	295.64	1.33	-67.16
CC#CCS(=O)(=O)[N-]C(=O)C1=NN(CC)C(C)=C1	REAL250004838083	0	32	-1.0	-62.00	298.56	1.95	-60.05
CC#CCS(=O)(=O)[N-]C(=O)CC1CC2CC2C1	REAL250004838084	0	33	-1.0	-51.34	287.83	3.83	-47.51
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CN1CCC	REAL250004838085	0	33	-1.0	-56.13	300.08	4.52	-51.61
CC#CCS(=O)(=O)[N-]C(=O)CC1=CN(C(C)(C)C)N=C1	REAL250004838086	0	38	-1.0	-54.06	338.74	3.33	-50.73
CC#CCS(=O)(=O)[N-]C(=O)C1=C(CCC)N(CC)N=N1	REAL250004838087	0	37	-1.0	-57.06	334.28	1.98	-55.08
CC#CCS(=O)(=O)[N-]C(=O)C1=CN2N=NC=C2C=C1	REAL250004838088	0	28	-1.0	-51.57	275.41	1.43	-50.14
CC#CCS(=O)(=O)[N-]C(=O)CCNC1=CN=CN=C1	REAL250004838089	0	32	-1.0	-49.28	300.86	0.51	-48.77
CC#CCS(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C1	REAL250004838090	0	36	-1.0	-51.35	312.62	4.46	-46.89
CC#CCS(=O)(=O)[N-]C(=O)C1CCCC(F)(F)CC1	REAL250004838091	0	35	-1.0	-49.20	301.61	3.73	-45.47
CC#CCS(=O)(=O)[N-]C(=O)C1CCC2=CC=NN2C1	REAL250004838092	0	33	-1.0	-49.96	297.42	2.09	-47.87
CC#CCS(=O)(=O)[N-]C(=O)C1=C2C=NSC2=CC=C1	REAL250004838093	0	28	-1.0	-53.11	281.20	2.96	-50.15
CC#CCS(=O)(=O)[N-]C(=O)COC1=CN(C)N=C1	REAL250004838094	0	30	-1.0	-54.66	289.66	1.09	-53.57
CC#CCS(=O)(=O)[N-]C(=O)C12CCC(C1)OC2	REAL250004838095	0	31	-1.0	-50.70	275.99	0.95	-49.75
CC#CCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1(F)F	REAL250004838096	0	33	-1.0	-51.57	298.40	4.10	-47.47
CC#CCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C(C)C	REAL250004838097	0	38	-1.0	-52.63	313.54	4.06	-48.57
CC#CCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1	REAL250004838098	0	29	-1.0	-51.21	280.92	2.30	-48.91
CC#CCS(=O)(=O)[N-]C(=O)C1=C2C(=O)NCCN2N=C1	REAL250004838099	0	31	-1.0	-67.67	291.95	-0.56	-68.23
CC#CCS(=O)(=O)[N-]C(=O)C1CC(=O)CC12CCC2	REAL250004838100	0	35	-1.0	-48.71	303.62	3.17	-45.54
CC#CCS(=O)(=O)[N-]C(=O)C1CC2=CC=CN=C2C1	REAL250004838101	0	32	-1.0	-54.54	292.92	2.82	-51.72
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=C2SC(C)=CN12	REAL250004838102	0	29	-1.0	-55.23	292.06	3.38	-51.85
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C(C)(C)C)=CC=N1	REAL250004838103	0	37	-1.0	-58.09	326.21	3.38	-54.71
CC#CCS(=O)(=O)[N-]C(=O)C(C)C1CCOC1	REAL250004838104	0	33	-1.0	-48.64	288.53	1.15	-47.49
CC#CCS(=O)(=O)[N-]C(=O)C1COC2COCC21	REAL250004838105	0	32	-1.0	-47.03	283.34	-0.83	-47.86
CC#CCS(=O)(=O)[N-]C(=O)C1CCC2(CC(=O)C2)CC1	REAL250004838106	0	38	-1.0	-53.89	325.45	3.85	-50.04
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=N1	REAL250004838107	0	28	-1.0	-58.04	270.90	1.71	-56.33
CC#CCS(=O)(=O)[N-]C(=O)CC1OCCC1C	REAL250004838108	0	33	-1.0	-55.29	292.57	2.08	-53.21
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=CC(C(C)(C)C)=C1	REAL250004838109	0	37	-1.0	-52.25	325.05	3.44	-48.81
CC#CCS(=O)(=O)[N-]C(=O)CC1CC(OC)C1(C)C	REAL250004838110	0	39	-1.0	-50.37	333.14	2.67	-47.70
CC#CCS(=O)(=O)[N-]C(=O)C1=NN(C)C(C)=C1	REAL250004838111	0	29	-1.0	-61.74	276.75	1.08	-60.66
CC#CCS(=O)(=O)[N-]C(=O)C1CCC2(CC2(F)F)C1	REAL250004838112	0	33	-1.0	-53.10	304.64	3.91	-49.19
CC#CCS(=O)(=O)[N-]C(=O)C1CCCC2C1C2(F)F	REAL250004838113	0	33	-1.0	-56.46	294.55	3.73	-52.73
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)CC#CC)C2	REAL250004838114	0	34	-1.0	-51.10	305.05	4.21	-46.89
CC#CCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C(C)(C)C	REAL250004838115	0	44	-1.0	-47.87	327.88	4.85	-43.02
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C2CCCC2)=NN1	REAL250004838116	0	36	-1.0	-49.27	319.26	2.33	-46.94
CC#CCS(=O)(=O)[N-]C(=O)C1CCC2C1C2(F)F	REAL250004838117	0	30	-1.0	-55.68	274.77	3.01	-52.67
CC#CCS(=O)(=O)[N-]C(=O)CN1N=NC2=CC=CC=C21	REAL250004838118	0	31	-1.0	-57.43	299.28	1.62	-55.81
CC#CCS(=O)(=O)[N-]C(=O)CN1N=CC(Cl)=C1C	REAL250004838119	0	29	-1.0	-51.17	294.27	1.92	-49.25
CC#CCS(=O)(=O)[N-]C(=O)C1=C2N=NN(C)C2=CC=C1	REAL250004838120	0	31	-1.0	-71.68	296.34	1.57	-70.11
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=C2OCCCC2=C1	REAL250004838121	0	33	-1.0	-53.32	302.31	0.46	-52.86
CC#CCS(=O)(=O)[N-]C(=O)CC12CCC(CC1)C2	REAL250004838122	0	36	-1.0	-51.84	299.49	4.04	-47.80
CC#CCS(=O)(=O)[N-]C(=O)C1CC=CC2=CC=CC=C21	REAL250004838123	0	34	-1.0	-52.77	307.93	5.06	-47.71
CC#CCS(=O)(=O)[N-]C(=O)CCCOCCC	REAL250004838124	0	35	-1.0	-51.50	314.46	2.14	-49.36
CC#CCS(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=N1	REAL250004838125	0	27	-1.0	-49.80	270.34	2.31	-47.49
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=NC=CC=C12	REAL250004838126	0	31	-1.0	-54.53	289.33	3.24	-51.29
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC2=C1OCC2	REAL250004838127	0	34	-1.0	-63.72	309.91	4.30	-59.42
CC#CCS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=CN=C1	REAL250004838128	0	28	-1.0	-55.55	283.26	2.51	-53.04
CC#CCS(=O)(=O)[N-]C(=O)CC(C)C(C)C(C)C	REAL250004838129	0	40	-1.0	-49.93	321.17	4.00	-45.93
CC#CCS(=O)(=O)[N-]C(=O)C1CC2(CC(OC)C2)C1	REAL250004838130	0	37	-1.0	-51.13	324.98	2.65	-48.48
CC#CCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](OC)C2	REAL250004838131	0	31	-1.0	-57.46	288.29	1.52	-55.94
CC#CCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)OC1	REAL250004838132	0	36	-1.0	-49.82	303.87	1.85	-47.97
CC#CCS(=O)(=O)[N-]C(=O)CC1CCCNC(=O)C1	REAL250004838133	0	36	-1.0	-64.83	308.20	0.36	-64.47
CC#CCS(=O)(=O)[N-]C(=O)C1(C)CC1C(F)(F)F	REAL250004838134	0	29	-1.0	-47.46	278.72	2.86	-44.60
CC#CCS(=O)(=O)[N-]C(=O)C1CCCCC12CCC2	REAL250004838135	0	39	-1.0	-51.47	309.94	4.60	-46.87
CC#CCS(=O)(=O)[N-]C(=O)C12COC(C)(C1)CCC2	REAL250004838136	0	37	-1.0	-51.35	308.63	2.12	-49.23
CC#CCS(=O)(=O)[N-]C(=O)C12CCCC1C2(F)F	REAL250004838137	0	30	-1.0	-52.26	282.70	3.23	-49.03
CC#CCS(=O)(=O)[N-]C(=O)C1=C2N=CN(C)C2=CC=C1	REAL250004838138	0	32	-1.0	-71.14	301.45	4.42	-66.72
CC#CCS(=O)(=O)[N-]C(=O)C12CCCCC1C2(F)F	REAL250004838139	0	33	-1.0	-51.99	293.89	3.67	-48.32
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CO1	REAL250004838140	0	30	-1.0	-57.02	283.67	2.96	-54.06
CC#CCS(=O)(=O)[N-]C(=O)CC1(C)CCCO1	REAL250004838141	0	33	-1.0	-51.23	283.18	2.11	-49.12
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC=CC(OC)=N1	REAL250004838142	0	32	-1.0	-57.18	301.58	0.50	-56.68
CC#CCS(=O)(=O)[N-]C(=O)C1C2C3CC1C(=O)C32	REAL250004838143	0	30	-1.0	-60.94	277.49	2.62	-58.32
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CN2N=NC=C12	REAL250004838144	0	28	-1.0	-53.25	273.54	1.67	-51.58
CC#CCS(=O)(=O)[N-]C(=O)C1CCCC2=C1N=CN2C	REAL250004838145	0	36	-1.0	-63.73	316.51	4.51	-59.22
CC#CCS(=O)(=O)[N-]C(=O)CC1CC2(CC2)C1	REAL250004838146	0	33	-1.0	-51.06	296.21	3.99	-47.07
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC(C)=NN1C	REAL250004838147	0	32	-1.0	-52.43	298.87	1.64	-50.79
CC#CCS(=O)(=O)[N-]C(=O)C(C)CC(C)CC	REAL250004838148	0	37	-1.0	-51.03	311.48	3.76	-47.27
CC#CCS(=O)(=O)[N-]C(=O)CCC(=O)N(C)C(C)C	REAL250004838149	0	38	-1.0	-51.10	331.31	2.32	-48.78
CC#CCS(=O)(=O)[N-]C(=O)CC1=CSC(Cl)=C1	REAL250004838150	0	26	-1.0	-47.65	282.97	3.08	-44.57
CC#CCS(=O)(=O)[N-]C(=O)C12CCC(F)(CC1)C2	REAL250004838151	0	33	-1.0	-51.03	291.13	3.39	-47.64
CC#CCS(=O)(=O)[N-]C(=O)CC(C)CC(F)(F)F	REAL250004838152	0	31	-1.0	-49.99	288.62	2.86	-47.13
CC#CCS(=O)(=O)[N-]C(=O)C1CC12CC(C)(C)C2	REAL250004838153	0	36	-1.0	-53.14	314.35	4.35	-48.79
CC#CCS(=O)(=O)[N-]C(=O)C1CCCC12CCC2	REAL250004838154	0	36	-1.0	-53.83	303.57	4.05	-49.78
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC2C	REAL250004838155	0	34	-1.0	-63.56	309.32	4.27	-59.29
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=C2CCOCC2=C1	REAL250004838156	0	33	-1.0	-51.78	302.50	1.20	-50.58
CC#CCS(=O)(=O)[N-]C(=O)C1CC2=NN=C(C)N2C1	REAL250004838157	0	32	-1.0	-56.58	294.72	2.97	-53.61
CC#CCS(=O)(=O)[N-]C(=O)CC12CC(C)(C1)OC2	REAL250004838158	0	34	-1.0	-52.61	298.63	1.69	-50.92
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=C2C=CC=CN12	REAL250004838159	0	29	-1.0	-58.52	277.96	3.53	-54.99
CC#CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCCC[C@H]12	REAL250004838160	0	39	-1.0	-53.61	312.21	4.47	-49.14
CC#CCS(=O)(=O)[N-]C(=O)C1=NC=C2C=CSC2=C1	REAL250004838161	0	28	-1.0	-58.08	286.35	2.43	-55.65
CC#CCS(=O)(=O)[N-]C(=O)CCC12CCC(CC1)C2	REAL250004838162	0	39	-1.0	-50.26	321.62	4.74	-45.52
CC#CCS(=O)(=O)[N-]C(=O)CC12CC(C1)C(=O)NC2	REAL250004838163	0	34	-1.0	-50.70	299.24	-0.01	-50.71
CC#CCS(=O)(=O)[N-]C(=O)C(F)C1CCOC1	REAL250004838166	0	30	-1.0	-47.30	272.88	0.58	-46.72
CC#CCS(=O)(=O)[N-]C(=O)C1CCC(C)(CC)O1	REAL250004838167	0	36	-1.0	-56.06	310.55	3.10	-52.96
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C2SN=CC2=C1	REAL250004838168	0	28	-1.0	-48.99	285.18	3.13	-45.86
CC#CCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)CO1	REAL250004838169	0	34	-1.0	-55.58	298.70	2.77	-52.81
CC#CCS(=O)(=O)[N-]C(=O)CC1CCCCC1(F)F	REAL250004838170	0	35	-1.0	-48.84	305.31	3.84	-45.00
CC#CCS(=O)(=O)[N-]C(=O)C1CC2(CC(F)C2)C1	REAL250004838171	0	33	-1.0	-53.24	298.14	3.77	-49.47
CC#CCS(=O)(=O)[N-]C(=O)C1=CC2=CN=NN2C=C1	REAL250004838172	0	28	-1.0	-48.69	274.99	1.51	-47.18
CC#CCS(=O)(=O)[N-]C(=O)C1CCCC2=NC=CC=C21	REAL250004838173	0	35	-1.0	-51.08	305.08	3.94	-47.14
CC#CCS(=O)(=O)[N-]C(=O)CSC1=CN(C)N=C1	REAL250004838174	0	30	-1.0	-52.30	299.66	1.82	-50.48
CC#CCS(=O)(=O)[N-]C(=O)CC1CC2(CCC2)CO1	REAL250004838175	0	37	-1.0	-55.08	319.37	3.18	-51.90
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(CCF)C=C1	REAL250004838176	0	32	-1.0	-54.08	303.04	4.52	-49.56
CC#CCS(=O)(=O)[N-]C(=O)C1CC2=CSC=C2C1	REAL250004838177	0	30	-1.0	-49.84	288.42	3.54	-46.30
CC#CCS(=O)(=O)[N-]C(=O)C1=CN2C=C(C)N=C2C=C1	REAL250004838178	0	32	-1.0	-49.67	301.83	4.11	-45.56
CC#CCS(=O)(=O)[N-]C(=O)C1=C2C=CNC2=NC(C)=N1	REAL250004838179	0	31	-1.0	-59.54	295.56	1.85	-57.69
CC#CCS(=O)(=O)[N-]C(=O)C1CCCC(C)(C)CC1	REAL250004838180	0	41	-1.0	-51.17	316.23	4.27	-46.90
CC#CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(C)C)CC1	REAL250004838181	0	41	-1.0	-52.68	327.48	4.61	-48.07
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(OC)=CN=N1	REAL250004838182	0	28	-1.0	-54.31	274.22	-0.78	-55.09
CC#CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)(F)F	REAL250004838183	0	29	-1.0	-50.25	279.93	2.87	-47.38
CC#CCS(=O)(=O)[N-]C(=O)C1CNC(=O)CC1C	REAL250004838184	0	33	-1.0	-47.95	293.29	-0.43	-48.38
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC(C(N)=O)=C1	REAL250004838185	0	30	-1.0	-58.22	294.47	-0.20	-58.42
CC#CCS(=O)(=O)[N-]C(=O)C1(F)C(C)(C)C1(C)C	REAL250004838186	0	35	-1.0	-51.87	302.19	3.59	-48.28
CC#CCS(=O)(=O)[N-]C(=O)CC1COC(C)(C)C1	REAL250004838187	0	36	-1.0	-51.01	311.71	2.07	-48.94
CC#CCS(=O)(=O)[N-]C(=O)CC1CCC(=O)NC1=O	REAL250004838188	0	32	-1.0	-60.84	292.64	0.30	-60.54
CC#CCS(=O)(=O)[N-]C(=O)C1CCCCC(=O)C1	REAL250004838189	0	34	-1.0	-50.37	292.26	2.68	-47.69
CC#CCS(=O)(=O)[N-]C(=O)C1CC(C#N)(OC)C1	REAL250004838190	0	31	-1.0	-47.41	292.92	0.93	-46.48
CC#CCS(=O)(=O)[N-]C(=O)C1CCC2(CCC2)O1	REAL250004838191	0	34	-1.0	-56.59	300.16	2.97	-53.62
CC#CCS(=O)(=O)[N-]C(=O)C1CCCC(C)CC1	REAL250004838192	0	38	-1.0	-51.05	308.60	4.13	-46.92
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C2CCC2=C1	REAL250004838193	0	30	-1.0	-57.40	281.10	4.29	-53.11
CC#CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1Cl	REAL250004838194	0	32	-1.0	-51.10	306.54	4.46	-46.64
CC#CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004838195	0	26	-1.0	-49.87	253.47	2.24	-47.63
CC#CCS(=O)(=O)[N-]C(=O)C(C)N1C=CC(C2CC2)=N1	REAL250004838196	0	36	-1.0	-49.04	325.30	3.35	-45.69
CC#CCS(=O)(=O)[N-]C(=O)C1=NC2=NC=CN2C=C1	REAL250004838197	0	28	-1.0	-60.45	275.96	3.94	-56.51
CC#CCS(=O)(=O)[N-]C(=O)C1CCC(C(=O)OC)C1	REAL250004838198	0	35	-1.0	-52.61	312.76	3.02	-49.59
CC#CCS(=O)(=O)[N-]C(=O)C1=C(Cl)C(C)=NN1	REAL250004838199	0	26	-1.0	-47.71	271.53	0.33	-47.38
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C(N)=O)=CC=C1F	REAL250004838200	0	30	-1.0	-64.62	292.59	-0.21	-64.83
CC#CCS(=O)(=O)[N-]C(=O)C1(C2=NC=CC=C2F)CC1	REAL250004838201	0	32	-1.0	-58.80	308.77	3.01	-55.79
CC#CCS(=O)(=O)[N-]C(=O)C1(C#N)CC(=O)C1	REAL250004838202	0	26	-1.0	-43.85	273.68	-0.10	-43.95
CC#CCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)OCC2	REAL250004838203	0	34	-1.0	-51.25	294.47	1.67	-49.58
CC#CCS(=O)(=O)[N-]C(=O)C1=CN(CC(F)F)N=C1	REAL250004838205	0	29	-1.0	-52.71	292.46	1.78	-50.93
CC#CCS(=O)(=O)[N-]C(=O)C1(C)CCCCNC1=O	REAL250004838206	0	36	-1.0	-45.28	296.49	0.38	-44.90
CC#CCS(=O)(=O)[N-]C(=O)CC1CCC(=O)C1	REAL250004838207	0	31	-1.0	-53.79	282.51	2.25	-51.54
CC#CCS(=O)(=O)[N-]C(=O)C1CC(C2CCC2)C1	REAL250004838208	0	36	-1.0	-53.01	310.94	4.48	-48.53
C#CC1=CC=CC(OCC(=O)[N-]S(=O)(=O)CC#CC)=C1	REAL250004838209	0	32	-1.0	-55.62	312.12	4.51	-51.11
CC#CCS(=O)(=O)[N-]C(=O)C1CCCC2(CCC2)C1	REAL250004838210	0	39	-1.0	-52.56	321.96	4.72	-47.84
CC#CCS(=O)(=O)[N-]C(=O)C1(C)C=CCCC1	REAL250004838211	0	33	-1.0	-52.50	286.17	3.39	-49.11
CC#CCS(=O)(=O)[N-]C(=O)C1CC2CCCCCCC21	REAL250004838212	0	42	-1.0	-54.97	328.07	5.06	-49.91
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1COC2	REAL250004838213	0	31	-1.0	-55.71	287.04	2.21	-53.50
CC#CCS(=O)(=O)[N-]C(=O)C1CCSC(C)C1	REAL250004838214	0	33	-1.0	-48.85	298.41	3.51	-45.34
CC#CCS(=O)(=O)[N-]C(=O)C1=NN2CC3(CC3)CC2=C1	REAL250004838215	0	34	-1.0	-61.61	313.17	2.76	-58.85
CC#CCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1	REAL250004838216	0	33	-1.0	-52.95	286.70	3.85	-49.10
CC#CCS(=O)(=O)[N-]C(=O)C1(C2=CC=NC=C2)CC1	REAL250004838217	0	32	-1.0	-51.67	292.28	3.57	-48.10
CC#CCS(=O)(=O)[N-]C(=O)C12CCC(OC)(CC1)C2	REAL250004838218	0	37	-1.0	-53.35	315.75	2.15	-51.20
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC=C2OC=NC2=C1	REAL250004838219	0	31	-1.0	-55.48	297.68	0.42	-55.06
CC#CCS(=O)(=O)[N-]C(=O)CCC1CC(OC)C1	REAL250004838220	0	36	-1.0	-52.22	319.13	2.34	-49.88
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)N=C2C=CC=CN21	REAL250004838221	0	32	-1.0	-58.56	295.86	4.11	-54.45
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=NC(CC(C)C)=N1	REAL250004838222	0	36	-1.0	-52.73	326.96	2.79	-49.94
CC#CCS(=O)(=O)[N-]C(=O)C12CC3CC(CC(C3)O1)C2	REAL250004838223	0	38	-1.0	-57.24	310.54	2.74	-54.50
CC#CCS(=O)(=O)[N-]C(=O)C1=NOC(CC)=C1C	REAL250004838224	0	31	-1.0	-55.61	291.06	2.30	-53.31
CC#CCS(=O)(=O)[N-]C(=O)C1(F)CC2(CCC2)C1	REAL250004838225	0	33	-1.0	-50.11	297.89	3.72	-46.39
CC#CCS(=O)(=O)[N-]C(=O)C1=NNC=C1C1CCC1	REAL250004838226	0	33	-1.0	-50.81	299.32	1.88	-48.93
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C2CCC2)C=NN1	REAL250004838226	1	33	-1.0	-50.81	299.32	1.88	-48.93
CC#CCS(=O)(=O)[N-]C(=O)C1(C)CC(C)OC(C)C1	REAL250004838227	0	39	-1.0	-52.23	325.35	2.57	-49.66
CC#CCS(=O)(=O)[N-]C(=O)[C@]12COC[C@H]1C2(F)F	REAL250004838228	0	28	-1.0	-50.43	274.17	0.65	-49.78
CC#CCS(=O)(=O)[N-]C(=O)CC1=C2NC=CC=C2N=C1	REAL250004838229	0	32	-1.0	-67.51	302.32	1.70	-65.81
CC#CCS(=O)(=O)[N-]C(=O)CC(C)(O)COC	REAL250004838230	0	33	-1.0	-53.75	295.22	-1.12	-54.87
CC#CCS(=O)(=O)[N-]C(=O)C1=C(CC)SC=C1	REAL250004838231	0	29	-1.0	-53.44	283.14	3.29	-50.15
CC#CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004838232	0	35	0.0	-58.48	301.08	2.99	-55.49
CC#CCS(=O)(=O)[N-]C(=O)C1=CN(CCCC)N=N1	REAL250004838233	0	34	-1.0	-54.39	317.50	1.54	-52.85
CC#CCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C(=O)OC)C1(C)C	REAL250004838234	0	35	-1.0	-54.08	312.91	3.04	-51.04
CC#CCS(=O)(=O)[N-]C(=O)C1=NN(C)C(CCC)=C1	REAL250004838235	0	35	-1.0	-61.01	319.58	2.58	-58.43
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(CCC)=NN1C	REAL250004838236	0	35	-1.0	-50.51	317.37	3.21	-47.30
CC#CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH+](C)C)CC1	REAL250004838237	0	41	0.0	-54.58	324.81	3.90	-50.68
CC#CCS(=O)(=O)[N-]C(=O)C1=NOC(CC(C)C)=C1	REAL250004838238	0	34	-1.0	-54.48	313.81	3.02	-51.46
CC#CCS(=O)(=O)[N-]C(=O)C1=NOC(C2CC2)=C1C	REAL250004838239	0	32	-1.0	-55.40	301.65	3.10	-52.30
CC#CCS(=O)(=O)[N-]C(=O)C1=CN2C(=C[NH+]=C2C)C=C1	REAL250004838240	0	32	-1.0	-50.48	302.00	4.16	-46.32
CC#CCS(=O)(=O)[N-]C(=O)C1=CN2C(=CN=C2C)C=C1	REAL250004838240	1	32	-1.0	-50.48	302.00	4.16	-46.32
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=C2COCCC2=C1	REAL250004838241	0	33	-1.0	-51.80	302.51	1.20	-50.60
CC#CCS(=O)(=O)[N-]C(=O)C(F)C1CCOCC1	REAL250004838242	0	33	-1.0	-48.67	290.90	1.38	-47.29
CC#CCS(=O)(=O)[N-]C(=O)C(C)(F)C(C)(C)F	REAL250004838243	0	31	-1.0	-50.53	279.59	2.33	-48.20
C=C(C)[C@@H]1OCCC[C@H]1C(=O)[N-]S(=O)(=O)CC#CC	REAL250004838245	0	37	-1.0	-49.18	318.06	2.48	-46.70
CC#CCS(=O)(=O)[N-]C(=O)C1CC(=O)NC1(C)C	REAL250004838246	0	33	-1.0	-46.08	292.52	-0.36	-46.44
CC#CCS(=O)(=O)[N-]C(=O)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004838247	0	31	-1.0	-51.75	283.38	-0.53	-52.28
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(N)=O)=C1C	REAL250004838248	0	33	-1.0	-62.05	298.19	0.35	-61.70
CC#CCS(=O)(=O)[N-]C(=O)CC1CC(C)OC1C	REAL250004838249	0	36	-1.0	-49.27	306.82	1.94	-47.33
CC#CCS(=O)(=O)[N-]C(=O)C1=COC(Cl)=C1	REAL250004838250	0	23	-1.0	-50.11	253.37	1.46	-48.65
CC#CCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CC2=NS1	REAL250004838251	0	28	-1.0	-54.01	283.33	2.76	-51.25
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(F)S1	REAL250004838252	0	26	-1.0	-47.62	268.05	2.63	-44.99
CC#CCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H](C(F)F)C1(C)C	REAL250004838253	0	32	-1.0	-48.00	291.33	3.15	-44.85
CC#CCS(=O)(=O)[N-]C(=O)C1=C2N=NN(C)C2=CC=C1	REAL250004838254	0	31	-1.0	-71.68	296.34	1.57	-70.11
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=CC=N1	REAL250004838255	0	32	-1.0	-57.87	298.86	3.14	-54.73
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=C(OC)N=C1C	REAL250004838256	0	31	-1.0	-46.38	292.05	-1.77	-48.15
CC#CCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=NC=C1	REAL250004838257	0	34	-1.0	-49.54	308.71	3.03	-46.51
CC#CCS(=O)(=O)[N-]C(=O)C1C2C3CC1CC32	REAL250004838258	0	31	-1.0	-53.75	273.51	3.48	-50.27
CC#CCS(=O)(=O)[N-]C(=O)C1CC(N2C=CN=C2)C1	REAL250004838259	0	33	-1.0	-49.73	300.87	3.82	-45.91
CC#CCS(=O)(=O)[N-]C(=O)C1CCCN2C=NN=C12	REAL250004838260	0	32	-1.0	-61.97	290.40	3.65	-58.32
CC#CCS(=O)(=O)[N-]C(=O)C1=CN(C)C(C)=C1	REAL250004838261	0	30	-1.0	-62.21	281.92	2.94	-59.27
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(CC)C=C1F	REAL250004838262	0	32	-1.0	-58.45	301.01	4.44	-54.01
CC#CCS(=O)(=O)[N-]C(=O)C1=C(OCC)SC=C1	REAL250004838263	0	30	-1.0	-61.03	296.49	3.10	-57.93
CC#CCS(=O)(=O)[N-]C(=O)CSCC[NH+](C)C	REAL250004838264	0	35	0.0	-67.19	318.42	3.19	-64.00
CC#CCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](CC)C1	REAL250004838265	0	38	0.0	-53.25	314.71	3.51	-49.74
CC#CCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](CC)C1	REAL250004838265	1	38	0.0	-53.25	314.71	3.51	-49.74
CC#CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004838266	0	33	-1.0	-53.26	303.86	4.89	-48.37
CC#CCS(=O)(=O)[N-]C(=O)C(=CC1=CC=CC=C1)CC	REAL250004838267	0	36	-1.0	-54.26	318.68	5.28	-48.98
CC#CCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](CCC)C1	REAL250004838268	0	41	0.0	-53.15	336.20	4.28	-48.87
CC#CCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](CCC)C1	REAL250004838268	1	41	0.0	-53.15	336.20	4.28	-48.87
CC#CCS(=O)(=O)[N-]C(=O)C1CCC2CC(C)C[N@@H+]2C1	REAL250004838269	0	42	0.0	-44.16	334.81	4.76	-39.40
CC#CCS(=O)(=O)[N-]C(=O)C1CCC2CC(C)C[N@H+]2C1	REAL250004838269	1	42	0.0	-44.16	334.81	4.76	-39.40
CC#CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H](N2C=NN=C2)C1	REAL250004838270	0	32	-1.0	-52.31	292.93	4.42	-47.89
C#CCCS(=O)(=O)[N-]C(=O)COCCCCCC	REAL250004838271	0	38	-1.0	-49.32	336.18	3.73	-45.59
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)S1	REAL250004838272	0	27	-1.0	-48.56	282.19	-1.42	-49.98
C#CCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(CC)C=C1	REAL250004838273	0	38	-1.0	-47.07	339.91	5.60	-41.47
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)O1	REAL250004838274	0	23	-1.0	-46.16	252.72	1.28	-44.88
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(S(C)=O)C=C1	REAL250004838275	0	31	-1.0	-58.99	305.43	1.37	-57.62
C#CCCS(=O)(=O)[N-]C(=O)C=CC1=CN(C)N=C1	REAL250004838276	0	30	-1.0	-53.44	289.25	1.70	-51.74
C#CCCS(=O)(=O)[N-]C(=O)CCC1=CSC=C1	REAL250004838277	0	29	-1.0	-45.97	287.01	3.08	-42.89
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(F)=C1	REAL250004838278	0	26	-1.0	-45.01	265.94	2.89	-42.12
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C(F)=C1	REAL250004838279	0	30	-1.0	-50.14	288.87	2.16	-47.98
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)S1	REAL250004838280	0	29	-1.0	-51.68	284.52	3.04	-48.64
C#CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C)O1	REAL250004838281	0	30	-1.0	-51.32	290.10	2.87	-48.45
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(NC(N)=O)C=C1	REAL250004838282	0	32	-1.0	-58.72	302.45	-1.15	-59.87
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1	REAL250004838283	0	27	-1.0	-49.86	274.09	3.16	-46.70
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(F)=C1	REAL250004838284	0	29	-1.0	-46.88	282.04	3.42	-43.46
C#CCCS(=O)(=O)[N-]C(=O)CC1CCCCC1	REAL250004838285	0	35	-1.0	-47.54	295.46	3.60	-43.94
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1Cl	REAL250004838286	0	29	-1.0	-48.74	289.53	3.78	-44.96
C#CCCS(=O)(=O)[N-]C(=O)COC1=CC=CC(CC)=C1	REAL250004838287	0	36	-1.0	-51.01	327.43	4.59	-46.42
C#CCCS(=O)(=O)[N-]C(=O)COC1=CC=C(C)C=C1	REAL250004838288	0	33	-1.0	-50.61	305.95	3.82	-46.79
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC(F)=C1	REAL250004838289	0	26	-1.0	-44.08	266.07	2.90	-41.18
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1OC	REAL250004838290	0	33	-1.0	-52.22	303.94	2.71	-49.51
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C([N+](=O)[O-])=C1	REAL250004838291	0	31	-1.0	-52.12	297.40	3.95	-48.17
C#CCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(OC)C=C1	REAL250004838292	0	36	-1.0	-47.35	326.52	3.46	-43.89
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(C)C2=CC=CC=C12	REAL250004838293	0	33	-1.0	-60.83	307.37	4.37	-56.46
C#CCCS(=O)(=O)[N-]C(=O)CN1CCSC1=O	REAL250004838294	0	28	-1.0	-54.59	279.50	0.71	-53.88
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)SC(C)=C1	REAL250004838295	0	29	-1.0	-50.37	283.22	3.15	-47.22
C#CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(CC)C=C1	REAL250004838296	0	36	-1.0	-50.05	328.43	5.31	-44.74
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)C=C1	REAL250004838297	0	32	-1.0	-48.45	297.03	4.03	-44.42
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(OC)C(F)=C1	REAL250004838298	0	33	-1.0	-48.43	311.35	2.73	-45.70
C#CCCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=CC(C)=C1	REAL250004838299	0	36	-1.0	-51.90	323.58	4.41	-47.49
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(F)=C1	REAL250004838300	0	29	-1.0	-48.50	279.94	3.48	-45.02
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(OC)=C1	REAL250004838301	0	33	-1.0	-51.77	302.77	2.80	-48.97
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CC=C1F	REAL250004838302	0	26	-1.0	-51.23	274.53	3.34	-47.89
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CCCC)C=C1	REAL250004838303	0	38	-1.0	-51.32	339.13	5.77	-45.55
C#CCCS(=O)(=O)[N-]C(=O)CCN1CCSC1=O	REAL250004838304	0	31	-1.0	-53.08	300.53	1.09	-51.99
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)N=C1	REAL250004838305	0	29	-1.0	-46.40	280.35	-0.51	-46.91
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C(C)=O)=CN1C	REAL250004838306	0	32	-1.0	-48.93	300.22	3.07	-45.86
C#CCCS(=O)(=O)[N-]C(=O)C1CC2CCC1C2	REAL250004838307	0	33	-1.0	-49.69	281.63	3.20	-46.49
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1Cl	REAL250004838308	0	26	-1.0	-51.68	265.78	3.24	-48.44
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1	REAL250004838309	0	26	-1.0	-46.30	259.65	2.84	-43.46
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1	REAL250004838310	0	26	-1.0	-46.47	269.97	3.29	-43.18
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=CS1	REAL250004838311	0	26	-1.0	-46.94	265.85	2.47	-44.47
C#CCCS(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=CS1	REAL250004838312	0	31	-1.0	-47.81	308.13	3.07	-44.74
C#CCCS(=O)(=O)[N-]C(=O)C1=NC2=CC=CC=C2C=C1	REAL250004838313	0	31	-1.0	-56.52	295.35	3.03	-53.49
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)(C)C)C=C1	REAL250004838314	0	38	-1.0	-51.38	329.36	5.09	-46.29
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004838315	0	28	-1.0	-42.62	281.42	3.44	-39.18
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)C=CS1	REAL250004838316	0	26	-1.0	-49.85	261.34	2.33	-47.52
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)S1	REAL250004838317	0	26	-1.0	-50.90	266.23	2.49	-48.41
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1	REAL250004838318	0	26	-1.0	-49.47	269.98	3.28	-46.19
C#CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CO1	REAL250004838319	0	27	-1.0	-50.84	268.19	2.05	-48.79
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C=C1	REAL250004838320	0	30	-1.0	-50.40	282.65	2.08	-48.32
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1F	REAL250004838321	0	26	-1.0	-56.22	257.80	2.83	-53.39
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(NC(C)=O)C=C1	REAL250004838322	0	33	-1.0	-58.47	309.24	1.68	-56.79
C#CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1	REAL250004838323	0	32	-1.0	-47.36	297.01	4.16	-43.20
C#CCCS(=O)(=O)[N-]C(=O)CC1=CNC2=CC=CC=C12	REAL250004838324	0	33	-1.0	-52.98	307.53	3.41	-49.57
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)C=C1	REAL250004838325	0	35	-1.0	-51.40	313.40	4.69	-46.71
C#CCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(F)C=C1	REAL250004838326	0	32	-1.0	-44.94	303.44	4.23	-40.71
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C=C1F	REAL250004838327	0	30	-1.0	-54.11	287.19	2.13	-51.98
C#CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2S1	REAL250004838328	0	29	-1.0	-52.25	291.43	4.11	-48.14
C#CCCS(=O)(=O)[N-]C(=O)C1=CN2C=CC(C)=CC2=N1	REAL250004838329	0	32	-1.0	-59.86	303.24	3.74	-56.12
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(COC)=C1	REAL250004838330	0	33	-1.0	-53.90	308.31	2.49	-51.41
C#CCCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2S1	REAL250004838331	0	31	-1.0	-49.79	298.58	4.20	-45.59
C#CCCS(=O)(=O)[N-]C(=O)C1=CC2=C(N1)SC=C2	REAL250004838332	0	27	-1.0	-48.85	276.84	1.59	-47.26
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CN1C	REAL250004838333	0	27	-1.0	-49.27	274.38	3.14	-46.13
C#CCCS(=O)(=O)[N-]C(=O)C1C(C=C(C)C)C1(C)C	REAL250004838334	0	39	-1.0	-49.16	337.10	4.82	-44.34
C#CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC(OC)=C1	REAL250004838335	0	36	-1.0	-48.88	326.53	3.46	-45.42
C#CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC(C)=C1	REAL250004838336	0	35	-1.0	-47.53	318.43	4.82	-42.71
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=C1	REAL250004838337	0	30	-1.0	-54.33	282.73	2.07	-52.26
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(OC)C=C1	REAL250004838338	0	33	-1.0	-48.27	305.13	2.65	-45.62
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2OCOC2=C1	REAL250004838339	0	29	-1.0	-49.88	279.27	1.45	-48.43
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1	REAL250004838340	0	27	-1.0	-45.92	274.05	3.17	-42.75
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C	REAL250004838341	0	29	-1.0	-50.86	269.30	3.39	-47.47
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(OC)=CC(OC)=C1	REAL250004838342	0	34	-1.0	-54.03	312.19	1.39	-52.64
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1C	REAL250004838343	0	32	-1.0	-51.24	290.69	4.05	-47.19
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C)=C1	REAL250004838344	0	32	-1.0	-53.17	296.05	4.09	-49.08
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)C=C1	REAL250004838345	0	29	-1.0	-44.94	292.35	3.87	-41.07
C#CCCS(=O)(=O)[N-]C(=O)CCC1CCCC1	REAL250004838346	0	35	-1.0	-46.88	302.22	3.78	-43.10
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OCC)C=C1	REAL250004838347	0	33	-1.0	-50.35	304.51	3.02	-47.33
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1	REAL250004838348	0	26	-1.0	-50.18	259.66	2.84	-47.34
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=C1	REAL250004838349	0	29	-1.0	-45.02	282.03	3.42	-41.60
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])C(C)=C1	REAL250004838350	0	31	-1.0	-43.03	297.39	3.95	-39.08
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1F	REAL250004838351	0	26	-1.0	-49.40	264.19	2.90	-46.50
C#CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1OC	REAL250004838352	0	36	-1.0	-51.37	325.35	3.52	-47.85
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)C(C)=C1	REAL250004838353	0	35	-1.0	-49.43	314.04	4.56	-44.87
C#CCCS(=O)(=O)[N-]C(=O)COC1=C(C)C=CC=C1C	REAL250004838354	0	36	-1.0	-51.98	326.29	4.61	-47.37
C#CCCS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CC=CO1	REAL250004838355	0	33	-1.0	-53.17	316.33	-0.18	-53.35
C#CCCS(=O)(=O)[N-]C(=O)C1=CSC2=CC=CC=C12	REAL250004838356	0	29	-1.0	-53.99	287.46	4.01	-49.98
C#CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1C#N	REAL250004838357	0	31	-1.0	-57.11	304.38	4.09	-53.02
C#CCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(C)C=C1C	REAL250004838358	0	38	-1.0	-47.49	333.77	5.30	-42.19
C#CCCS(=O)(=O)[N-]C(=O)CCC1=C(C)N(C)N=C1C	REAL250004838359	0	38	-1.0	-49.65	337.88	2.89	-46.76
C#CCCS(=O)(=O)[N-]C(=O)CC1=C(C)N(C)N=C1C	REAL250004838360	0	35	-1.0	-51.96	317.51	2.14	-49.82
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=C1	REAL250004838361	0	29	-1.0	-51.08	273.19	0.91	-50.17
C#CCCS(=O)(=O)[N-]C(=O)CCN1N=C(C)C=C1C	REAL250004838362	0	35	-1.0	-47.63	320.57	2.41	-45.22
C#CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1Cl	REAL250004838363	0	32	-1.0	-48.83	309.70	4.53	-44.30
C#CCCS(=O)(=O)[N-]C(=O)C(C)NC(=O)C(C)(C)C	REAL250004838364	0	38	-1.0	-45.40	333.57	0.94	-44.46
C#CCCS(=O)(=O)[N-]C(=O)CCNC(=O)C(C)(C)C	REAL250004838365	0	38	-1.0	-53.41	335.15	0.74	-52.67
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(CCC)=NN1	REAL250004838366	0	32	-1.0	-45.63	299.26	1.17	-44.46
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(SC)=CC=C1C	REAL250004838367	0	33	-1.0	-51.43	309.44	4.40	-47.03
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=N1	REAL250004838368	0	28	-1.0	-55.22	270.69	1.48	-53.74
C#CCCS(=O)(=O)[N-]C(=O)C1=C2N=CC=CN2N=C1	REAL250004838369	0	28	-1.0	-64.25	276.95	1.61	-62.64
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C(OC)=C1	REAL250004838370	0	34	-1.0	-51.64	311.86	1.99	-49.65
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC)C=C1	REAL250004838371	0	32	-1.0	-51.64	296.13	4.21	-47.43
C#CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC(Cl)=C1	REAL250004838372	0	30	-1.0	-48.54	302.28	4.38	-44.16
C#CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC(OC)=C1	REAL250004838373	0	34	-1.0	-51.42	315.03	3.16	-48.26
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1C	REAL250004838374	0	32	-1.0	-50.99	290.67	4.06	-46.93
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1F	REAL250004838375	0	29	-1.0	-51.18	281.04	3.39	-47.79
C#CCCS(=O)(=O)[N-]C(=O)COC1=CC=CC=C1C	REAL250004838376	0	33	-1.0	-50.97	304.62	3.86	-47.11
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1	REAL250004838377	0	29	-1.0	-52.65	274.65	3.43	-49.22
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C)=C1	REAL250004838378	0	32	-1.0	-53.34	291.62	3.97	-49.37
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC([N+](=O)[O-])=C1C	REAL250004838379	0	31	-1.0	-48.00	291.49	3.89	-44.11
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1[N+](=O)[O-]	REAL250004838380	0	31	-1.0	-57.39	296.31	3.69	-53.70
C#CCCS(=O)(=O)[N-]C(=O)CSC1=CC=NC=C1	REAL250004838381	0	29	-1.0	-46.24	289.27	2.05	-44.19
C#CCCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=CC=C1	REAL250004838382	0	33	-1.0	-51.52	302.18	3.74	-47.78
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(OC)=C1	REAL250004838383	0	33	-1.0	-50.31	305.13	2.65	-47.66
C#CCCS(=O)(=O)[N-]C(=O)CCC1CCCCC1	REAL250004838384	0	38	-1.0	-46.92	317.80	4.33	-42.59
C#CCCS(=O)(=O)[N-]C(=O)C1=CSC2=C1CCCC2	REAL250004838385	0	33	-1.0	-52.84	304.03	4.23	-48.61
C#CCCS(=O)(=O)[N-]C(=O)CCCC1=CC=CS1	REAL250004838386	0	32	-1.0	-47.92	308.75	4.03	-43.89
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(CC)S1	REAL250004838387	0	32	-1.0	-51.56	306.06	3.83	-47.73
C#CCCS(=O)(=O)[N-]C(=O)CSC1=CC=C(C)C=C1	REAL250004838388	0	33	-1.0	-48.03	315.55	4.50	-43.53
C#CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2OC1	REAL250004838389	0	32	-1.0	-51.00	299.01	3.27	-47.73
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(CC)=C(C)S1	REAL250004838390	0	32	-1.0	-51.90	305.07	3.77	-48.13
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C)S1	REAL250004838391	0	28	-1.0	-48.92	278.35	1.12	-47.80
C#CCCS(=O)(=O)[N-]C(=O)CCN1C(=O)CCC1=O	REAL250004838392	0	32	-1.0	-57.40	302.36	0.80	-56.60
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)S1	REAL250004838393	0	28	-1.0	-47.95	289.97	2.36	-45.59
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1F	REAL250004838394	0	26	-1.0	-49.71	274.52	3.35	-46.36
C#CCCS(=O)(=O)[N-]C(=O)C1CCCN(C(N)=O)C1	REAL250004838395	0	35	-1.0	-54.30	305.48	-0.85	-55.15
C#CCCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=C(F)C=C1	REAL250004838396	0	33	-1.0	-48.14	308.84	3.78	-44.36
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=C1	REAL250004838397	0	29	-1.0	-50.83	275.89	2.26	-48.57
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C([N+](=O)[O-])C=C1	REAL250004838398	0	31	-1.0	-44.25	303.84	4.02	-40.23
C#CCCS(=O)(=O)[N-]C(=O)COC1=CC=C(OC)C=C1	REAL250004838399	0	34	-1.0	-50.12	314.04	2.43	-47.69
C#CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1C	REAL250004838400	0	33	-1.0	-50.83	303.09	4.39	-46.44
C#CCCS(=O)(=O)[N-]C(=O)COC1=CC=CC(C)=C1	REAL250004838401	0	33	-1.0	-51.07	305.95	3.82	-47.25
C#CCCS(=O)(=O)[N-]C(=O)COC1=CC(C)=CC(C)=C1	REAL250004838402	0	36	-1.0	-51.37	327.36	4.48	-46.89
C#CCCS(=O)(=O)[N-]C(=O)COC1=CC=CC=C1OC	REAL250004838403	0	34	-1.0	-56.18	313.79	2.90	-53.28
C#CCCS(=O)(=O)[N-]C(=O)COC1=CC=C(C)C(C)=C1	REAL250004838404	0	36	-1.0	-51.44	322.94	4.36	-47.08
C#CCCS(=O)(=O)[N-]C(=O)CCOC1=CC=C(C)C=C1	REAL250004838405	0	36	-1.0	-46.42	326.90	3.66	-42.76
C#CCCS(=O)(=O)[N-]C(=O)COC1=CC=C(CC)C=C1	REAL250004838406	0	36	-1.0	-50.33	327.43	4.59	-45.74
C#CCCS(=O)(=O)[N-]C(=O)COC1=CC=CC=C1C#N	REAL250004838407	0	31	-1.0	-58.00	304.75	3.55	-54.45
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CSC)C=C1	REAL250004838408	0	33	-1.0	-51.89	319.36	4.66	-47.23
C#CCCS(=O)(=O)[N-]C(=O)COC1=CC=C(F)C=C1	REAL250004838409	0	30	-1.0	-47.44	290.95	3.20	-44.24
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)S1	REAL250004838410	0	23	-1.0	-45.52	261.45	2.32	-43.20
C#CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC(C)=C1	REAL250004838411	0	33	-1.0	-50.50	306.95	4.53	-45.97
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C(C)C)C(C)=C1	REAL250004838412	0	39	-1.0	-57.48	329.62	4.39	-53.09
C#CCCS(=O)(=O)[N-]C(=O)C1CCN(C(C)=O)CC1	REAL250004838413	0	36	-1.0	-53.05	313.12	1.75	-51.30
C#CCCS(=O)(=O)[N-]C(=O)C1=CN2C(=N1)C=CC=C2C	REAL250004838414	0	32	-1.0	-60.56	302.56	3.59	-56.97
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1C	REAL250004838415	0	32	-1.0	-48.52	292.38	3.84	-44.68
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(NC(N)=O)=C1	REAL250004838416	0	32	-1.0	-67.56	302.27	-1.14	-68.70
C#CCCS(=O)(=O)[N-]C(=O)CN1C=CC=CC1=O	REAL250004838417	0	29	-1.0	-57.37	279.80	1.98	-55.39
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=C1	REAL250004838418	0	33	-1.0	-53.47	298.80	4.68	-48.79
C#CCCS(=O)(=O)[N-]C(=O)CCC1=C(C)ON=C1C	REAL250004838419	0	34	-1.0	-45.59	314.15	2.92	-42.67
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(COC)C=C1	REAL250004838420	0	33	-1.0	-51.85	308.30	2.50	-49.35
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)C=C1	REAL250004838421	0	30	-1.0	-52.98	287.73	-0.44	-53.42
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C2CCCC2=C1	REAL250004838422	0	36	-1.0	-49.82	321.14	5.26	-44.56
C#CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1F	REAL250004838423	0	32	-1.0	-50.13	302.58	4.19	-45.94
C#CCCS(=O)(=O)[N-]C(=O)COC1=CC=C(C)C=C1C	REAL250004838424	0	36	-1.0	-50.78	326.02	4.53	-46.25
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(CCC)=C(C)S1	REAL250004838425	0	35	-1.0	-51.71	326.57	4.53	-47.18
C#CCCS(=O)(=O)[N-]C(=O)C1CCCC2=CC=CC=C21	REAL250004838426	0	36	-1.0	-49.56	309.64	5.56	-44.00
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC(C)C)C=C1	REAL250004838427	0	36	-1.0	-50.13	322.42	3.64	-46.49
C#CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2O1	REAL250004838428	0	29	-1.0	-52.16	282.72	3.05	-49.11
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCCCC2=C1	REAL250004838429	0	36	-1.0	-53.08	315.95	5.26	-47.82
C#CCCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=CC=C1	REAL250004838430	0	35	-1.0	-46.91	310.46	4.56	-42.35
C#CCCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCCC2)S1	REAL250004838431	0	33	-1.0	-52.00	308.04	4.32	-47.68
C#CCCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCC2)S1	REAL250004838432	0	30	-1.0	-52.12	290.32	3.71	-48.41
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)C2=CC=CC=C2O1	REAL250004838433	0	32	-1.0	-53.04	300.48	3.70	-49.34
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)OC)C=C1	REAL250004838434	0	32	-1.0	-47.61	308.00	3.44	-44.17
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(OCC)C=C1	REAL250004838435	0	36	-1.0	-48.00	326.98	3.58	-44.42
C#CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C)C=C1	REAL250004838436	0	33	-1.0	-50.44	306.95	4.54	-45.90
C#CCCS(=O)(=O)[N-]C(=O)CN1CCCS1(=O)=O	REAL250004838437	0	31	-1.0	-60.05	298.22	-1.83	-61.88
C#CCCS(=O)(=O)[N-]C(=O)CC1=CN2C=CC=CC2=N1	REAL250004838438	0	32	-1.0	-62.56	301.73	3.96	-58.60
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC)O1	REAL250004838439	0	29	-1.0	-51.61	279.07	2.28	-49.33
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(N)=O)=C1	REAL250004838440	0	30	-1.0	-62.40	287.75	-0.44	-62.84
C#CCCS(=O)(=O)[N-]C(=O)C1CCN(C)C(=O)C1	REAL250004838441	0	33	-1.0	-48.08	294.32	0.91	-47.17
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OCC=C)C=C1	REAL250004838442	0	34	-1.0	-49.85	317.41	3.60	-46.25
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OCC=C	REAL250004838443	0	34	-1.0	-58.48	315.33	4.67	-53.81
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)C=C1	REAL250004838444	0	29	-1.0	-45.73	278.06	1.54	-44.19
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1COC	REAL250004838445	0	33	-1.0	-50.14	301.12	2.63	-47.51
C#CCCS(=O)(=O)[N-]C(=O)C1=C(CC)N(C)N=C1	REAL250004838446	0	32	-1.0	-51.66	295.53	1.64	-50.02
C#CCCS(=O)(=O)[N-]C(=O)C1=C(CCC)N(C)N=C1	REAL250004838447	0	35	-1.0	-52.09	317.02	2.42	-49.67
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C(C)C)=NN1CC	REAL250004838448	0	38	-1.0	-48.18	336.21	3.64	-44.54
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(CC)=NN1	REAL250004838449	0	29	-1.0	-45.80	277.76	0.40	-45.40
C#CCCS(=O)(=O)[N-]C(=O)CCC1CCCO1	REAL250004838450	0	33	-1.0	-48.86	293.53	1.46	-47.40
C#CCCS(=O)(=O)[N-]C(=O)CN1C=C([N+](=O)[O-])C=N1	REAL250004838451	0	28	-1.0	-48.48	286.01	1.52	-46.96
C#CCCS(=O)(=O)[N-]C(=O)CCC(C)(F)F	REAL250004838452	0	28	-1.0	-44.98	269.73	2.05	-42.93
C#CCCS(=O)(=O)[N-]C(=O)COC1CCCCC1	REAL250004838453	0	36	-1.0	-50.12	312.08	3.25	-46.87
C#CCCS(=O)(=O)[N-]C(=O)CCOCC(F)(F)F	REAL250004838454	0	29	-1.0	-43.33	290.71	0.87	-42.46
C#CCCS(=O)(=O)[N-]C(=O)CCOCC1CCCO1	REAL250004838455	0	37	-1.0	-48.00	328.22	0.86	-47.14
C#CCCS(=O)(=O)[N-]C(=O)CN(C)C(=O)OC	REAL250004838456	0	30	-1.0	-53.06	285.86	0.36	-52.70
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C(C)=O)C=C1	REAL250004838457	0	34	-1.0	-49.68	316.14	3.75	-45.93
C#CCCS(=O)(=O)[N-]C(=O)CC1=C(C)N=C(C)NC1=O	REAL250004838458	0	34	-1.0	-60.60	314.44	0.60	-60.00
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)NC1=O	REAL250004838459	0	29	-1.0	-51.60	281.46	-0.86	-52.46
C#CCCS(=O)(=O)[N-]C(=O)C1=NOC2=C1CCCC2	REAL250004838460	0	32	-1.0	-54.74	291.90	2.62	-52.12
C#CCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1OCC=C	REAL250004839040	0	33	-1.0	-61.67	311.35	2.77	-58.90
C#CCCS(=O)(=O)[N-]C(=O)C(CC#N)C1=CC=CC=C1	REAL250004839041	0	33	-1.0	-48.08	310.70	4.55	-43.53
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1CC	REAL250004839042	0	32	-1.0	-52.05	297.26	1.75	-50.30
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C(C)C)N=C1	REAL250004839043	0	35	-1.0	-51.19	315.59	2.47	-48.72
C#CCCS(=O)(=O)[N-]C(=O)C(C)(Cl)Cl	REAL250004839044	0	22	-1.0	-40.86	247.45	1.54	-39.32
C#CCCS(=O)(=O)[N-]C(=O)C=CC1=CC(C)=CC(C)=C1	REAL250004839045	0	36	-1.0	-50.62	328.36	5.19	-45.43
C#CCCS(=O)(=O)[N-]C(=O)CN(C)C(=O)COC	REAL250004839046	0	33	-1.0	-57.98	306.50	0.63	-57.35
C#CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CN=C1	REAL250004839047	0	31	-1.0	-47.03	291.85	2.37	-44.66
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=NC=CC=C12	REAL250004839048	0	31	-1.0	-51.28	289.01	3.07	-48.21
C#CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CN=C2C=C1	REAL250004839049	0	31	-1.0	-51.46	294.36	3.14	-48.32
C#CCCS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)OCC	REAL250004839050	0	34	-1.0	-54.17	309.56	3.27	-50.90
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=C1F	REAL250004839051	0	30	-1.0	-59.15	287.09	2.12	-57.03
C#CCCS(=O)(=O)[N-]C(=O)C1CCCC(C)(C)C1	REAL250004839052	0	38	-1.0	-49.04	311.76	3.79	-45.25
C#CCCS(=O)(=O)[N-]C(=O)C1=CN2C(=O)NN=C2C=C1	REAL250004839053	0	29	-1.0	-48.33	285.49	1.13	-47.20
C#CCCS(=O)(=O)[N-]C(=O)CCC1=CN=CC(F)=C1	REAL250004839054	0	31	-1.0	-44.38	298.28	2.44	-41.94
C#CCCS(=O)(=O)[N-]C(=O)C1CCC2CCCCC2C1	REAL250004839055	0	42	-1.0	-48.54	339.59	5.24	-43.30
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C(F)=C1	REAL250004839056	0	26	-1.0	-45.08	275.82	3.34	-41.74
C#CCCS(=O)(=O)[N-]C(=O)C1=CC2=CN=CN2C=C1	REAL250004839057	0	29	-1.0	-51.40	280.51	4.17	-47.23
C#CCCS(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004839057	1	30	0.0	-64.52	283.94	4.66	-59.86
C#CCCS(=O)(=O)[N-]C(=O)[C@H](C)NC(=O)OC	REAL250004839058	0	30	-1.0	-44.18	285.67	-1.63	-45.81
C#CCCS(=O)(=O)[N-]C(=O)CCCSC(C)(C)C	REAL250004839059	0	38	-1.0	-48.34	338.18	4.36	-43.98
C#CCCS(=O)(=O)[N-]C(=O)CC(C)C1=C(C)ON=C1C	REAL250004839060	0	37	-1.0	-44.97	322.17	3.16	-41.81
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=CC=C21	REAL250004839061	0	31	-1.0	-50.66	289.38	3.07	-47.59
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=CC2=CC=CC=C21	REAL250004839062	0	31	-1.0	-55.43	289.92	3.21	-52.22
C#CCCS(=O)(=O)[N-]C(=O)C(C)=C1CCCC1	REAL250004839063	0	33	-1.0	-50.99	288.45	3.73	-47.26
C#CCCS(=O)(=O)[N-]C(=O)CCC1=CC=NC=C1	REAL250004839064	0	31	-1.0	-46.15	291.90	2.39	-43.76
C#CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004839065	0	31	-1.0	-50.03	291.20	2.39	-47.64
C#CCCS(=O)(=O)[N-]C(=O)C1=CC2=NC(C)=CC=C2O1	REAL250004839066	0	31	-1.0	-52.78	299.18	1.85	-50.93
C#CCCS(=O)(=O)[N-]C(=O)CC(OCC)C(=C)C	REAL250004839067	0	36	-1.0	-49.23	323.52	3.07	-46.16
C#CCCS(=O)(=O)[N-]C(=O)C(C1=CC=CC=C1)C1CC1	REAL250004839068	0	36	-1.0	-49.70	325.03	5.38	-44.32
C#CCCS(=O)(=O)[N-]C(=O)C(C)C(CC)CC	REAL250004839069	0	37	-1.0	-47.38	302.68	3.32	-44.06
C#CCCS(=O)(=O)[N-]C(=O)CCC1=C(C)N(C)N=C1	REAL250004839070	0	35	-1.0	-49.36	317.29	2.35	-47.01
C#CCCS(=O)(=O)[N-]C(=O)CC1CCC(OC)CC1	REAL250004839071	0	39	-1.0	-48.25	325.84	2.74	-45.51
C#CCCS(=O)(=O)[N-]C(=O)C1CCOC(C)C1	REAL250004839072	0	33	-1.0	-48.13	290.02	1.27	-46.86
C#CCCS(=O)(=O)[N-]C(=O)C=CC1=C(C)N(C)N=C1	REAL250004839073	0	33	-1.0	-53.67	307.37	2.14	-51.53
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C2C(=C1)N=CN2C	REAL250004839074	0	31	-1.0	-55.28	296.62	3.26	-52.02
C#CCCS(=O)(=O)[N-]C(=O)C(CC)C1=CC=C(F)C=C1	REAL250004839075	0	35	-1.0	-46.03	318.52	4.60	-41.43
C#CCCS(=O)(=O)[N-]C(=O)C(CC)C1CCC(C)CC1	REAL250004839076	0	44	-1.0	-47.89	349.13	5.93	-41.96
C#CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(CC)O1	REAL250004839077	0	33	-1.0	-51.10	311.59	3.65	-47.45
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=[N+]([O-])C=C1	REAL250004839078	0	26	-1.0	-47.33	260.66	1.38	-45.95
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(SCC)=C1	REAL250004839079	0	32	-1.0	-48.96	313.36	3.02	-45.94
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(N(C)C)=C1	REAL250004839080	0	33	-1.0	-50.37	302.69	2.58	-47.79
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2N=CNC2=N1	REAL250004839081	0	28	-1.0	-55.27	274.66	1.55	-53.72
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2N=CN=C2N1	REAL250004839081	1	28	-1.0	-42.95	273.66	1.75	-41.20
C#CCCS(=O)(=O)[N-]C(=O)C1=CC2=NNN=C2N=C1	REAL250004839082	0	27	-1.0	-45.18	268.14	-0.67	-45.85
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)S1	REAL250004839083	0	32	-1.0	-50.81	307.27	3.85	-46.96
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C(=O)OC)=C1	REAL250004839084	0	31	-1.0	-49.47	303.16	1.63	-47.84
C#CCCS(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=CN=C1	REAL250004839085	0	33	-1.0	-47.93	312.25	2.22	-45.71
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(N(C)C)C=N1	REAL250004839086	0	33	-1.0	-55.95	300.21	1.24	-54.71
C#CCCS(=O)(=O)[N-]C(=O)C1=NC(C)=C(C)N=C1C	REAL250004839087	0	33	-1.0	-52.20	298.99	0.71	-51.49
C#CCCS(=O)(=O)[N-]C(=O)C1CC12CCOC2	REAL250004839088	0	31	-1.0	-51.15	282.11	0.97	-50.18
C#CCCS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=CC=C1	REAL250004839089	0	29	-1.0	-55.47	287.72	4.11	-51.36
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC([N+](=O)[O-])=C1	REAL250004839090	0	31	-1.0	-48.35	303.84	4.02	-44.33
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(CC)C=C1	REAL250004839091	0	35	-1.0	-48.03	318.51	4.79	-43.24
C#CCCS(=O)(=O)[N-]C(=O)C1(C(=O)OC)CC1	REAL250004839092	0	29	-1.0	-47.13	278.68	2.09	-45.04
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C2CC2)O1	REAL250004839093	0	32	-1.0	-49.63	301.80	0.28	-49.35
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C2COCC2=C1	REAL250004839094	0	34	-1.0	-47.66	311.59	2.65	-45.01
C#CCCS(=O)(=O)[N-]C(=O)C(C)CCC(C)(C)C	REAL250004839095	0	40	-1.0	-47.83	331.01	4.12	-43.71
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2N=NN(C)C2=C1	REAL250004839096	0	31	-1.0	-47.34	296.27	1.35	-45.99
C#CCCS(=O)(=O)[N-]C(=O)CC1CCOC(C)(C)C1	REAL250004839097	0	39	-1.0	-46.30	321.28	2.35	-43.95
C#CCCS(=O)(=O)[N-]C(=O)CNC(=O)C1=CC=CO1	REAL250004839098	0	30	-1.0	-47.18	294.20	-0.83	-48.01
C#CCCS(=O)(=O)[N-]C(=O)CN1CCOCC1	REAL250004839099	0	32	-1.0	-46.78	282.10	-1.68	-48.46
C#CCCS(=O)(=O)[N-]C(=O)C(CC)[NH+](CC)CC	REAL250004839100	0	40	0.0	-34.84	316.56	3.39	-31.45
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)C=C1Cl	REAL250004839101	0	32	-1.0	-52.24	304.82	4.45	-47.79
C#CCCS(=O)(=O)[N-]C(=O)C1=COC(C(N)=O)=C1	REAL250004839102	0	27	-1.0	-53.67	274.14	-2.49	-56.16
C#CCCS(=O)(=O)[N-]C(=O)C1CC2(CC(C#N)C2)C1	REAL250004839103	0	34	-1.0	-54.71	310.71	3.79	-50.92
C#CCCS(=O)(=O)[N-]C(=O)CC1CCOC(CC)C1	REAL250004839104	0	39	-1.0	-46.04	328.49	2.79	-43.25
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2C=CNC2=N1	REAL250004839105	0	29	-1.0	-57.28	280.31	1.94	-55.34
C#CCCS(=O)(=O)[N-]C(=O)C1(C)CCCCCC1	REAL250004839106	0	38	-1.0	-45.44	293.17	4.21	-41.23
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(=O)NC(Cl)=C1	REAL250004839107	0	26	-1.0	-46.75	274.99	0.08	-46.67
C#CCCS(=O)(=O)[N-]C(=O)C1=CSN=C1C	REAL250004839108	0	25	-1.0	-44.12	255.34	0.90	-43.22
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C(=O)OC)=NO1	REAL250004839109	0	28	-1.0	-42.42	287.13	0.70	-41.72
C#CCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(CC)=C1	REAL250004839110	0	32	-1.0	-58.33	298.47	1.65	-56.68
C#CCCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CN=C2N=C1	REAL250004839111	0	29	-1.0	-52.47	284.42	0.26	-52.21
C#CCCS(=O)(=O)[N-]C(=O)C1COCCN1C	REAL250004839112	0	32	-1.0	-47.20	282.29	-1.94	-49.14
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CN2C(=O)NN=C12	REAL250004839113	0	29	-1.0	-51.57	284.84	1.26	-50.31
C#CCCS(=O)(=O)[N-]C(=O)C1(C)CCCOC1	REAL250004839114	0	33	-1.0	-50.98	283.84	1.02	-49.96
C#CCCCCCC(=O)[N-]S(=O)(=O)CCC#C	REAL250004839115	0	33	-1.0	-48.41	307.39	4.00	-44.41
C#CCCS(=O)(=O)[N-]C(=O)C1CC(C)CC(C)C1	REAL250004839116	0	38	-1.0	-48.74	312.42	3.88	-44.86
C#CCCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)C1	REAL250004839117	0	35	-1.0	-48.58	299.85	3.39	-45.19
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(CCC)N=C1	REAL250004839118	0	32	-1.0	-50.05	300.67	2.10	-47.95
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1C1CC1	REAL250004839119	0	32	-1.0	-49.87	295.23	3.26	-46.61
C#CCCS(=O)(=O)[N-]C(=O)[C@@H](C)C1=CC=CC=C1	REAL250004839120	0	32	-1.0	-48.78	292.55	3.88	-44.90
C#CCCS(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=CC=C1	REAL250004839121	0	32	-1.0	-48.83	292.52	3.88	-44.95
C#CCCS(=O)(=O)[N-]C(=O)C1CCOC(CC)C1	REAL250004839122	0	36	-1.0	-48.02	310.80	2.09	-45.93
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(CC(C)C)N=C1	REAL250004839123	0	35	-1.0	-49.91	316.02	2.91	-47.00
C#CCCS(=O)(=O)[N-]C(=O)CCCOC(C)C	REAL250004839124	0	35	-1.0	-48.55	312.91	1.92	-46.63
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(C(C)(C)C)N=C1C	REAL250004839125	0	38	-1.0	-52.27	335.65	3.03	-49.24
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C(OC(C)C)C=N1	REAL250004839126	0	34	-1.0	-47.68	318.05	-0.66	-48.34
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(CCOC)N=C1C	REAL250004839127	0	36	-1.0	-49.95	330.98	0.95	-49.00
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)N1C	REAL250004839128	0	30	-1.0	-49.39	279.95	0.74	-48.65
C#CCCS(=O)(=O)[N-]C(=O)C1(CC=C)CCC1	REAL250004839129	0	33	-1.0	-48.48	291.10	3.91	-44.57
C#CCCS(=O)(=O)[N-]C(=O)C1=NN2CCCOC2=C1	REAL250004839130	0	31	-1.0	-56.37	290.27	-0.51	-56.88
C#CCCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2C1	REAL250004839131	0	33	-1.0	-48.52	297.95	4.42	-44.10
C#CCCS(=O)(=O)[N-]C(=O)CC1(OC)CCC1	REAL250004839132	0	33	-1.0	-50.29	288.83	1.34	-48.95
C#CCCS(=O)(=O)[N-]C(=O)C1CCCOC1C	REAL250004839133	0	33	-1.0	-45.44	285.65	1.20	-44.24
C#CCCS(=O)(=O)[N-]C(=O)CCC(C)(C)C(C)=O	REAL250004839134	0	36	-1.0	-56.67	311.77	2.57	-54.10
C#CCCS(=O)(=O)[N-]C(=O)C1=C(Cl)C(C)=CS1	REAL250004839135	0	26	-1.0	-50.04	278.00	2.79	-47.25
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CCC2)C=C1	REAL250004839136	0	36	-1.0	-51.26	318.96	5.36	-45.90
C#CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004839137	0	31	-1.0	-50.03	291.20	2.39	-47.64
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CS1	REAL250004839138	0	23	-1.0	-47.12	261.31	2.21	-44.91
C#CCCS(=O)(=O)[N-]C(=O)CCC1=CC=NC=N1	REAL250004839139	0	30	-1.0	-47.73	286.18	2.18	-45.55
C#CCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1OCCC	REAL250004839140	0	35	-1.0	-61.22	319.94	2.99	-58.23
C#CCCS(=O)(=O)[N-]C(=O)C1=NC=CN2C=C(C)N=C12	REAL250004839141	0	31	-1.0	-65.92	297.57	2.19	-63.73
C#CCCS(=O)(=O)[N-]C(=O)C1(C)CCCCC1	REAL250004839142	0	35	-1.0	-48.88	291.14	3.21	-45.67
C#CCCS(=O)(=O)[N-]C(=O)C1=CSC(Cl)=C1	REAL250004839143	0	23	-1.0	-47.85	261.44	2.26	-45.59
C#CCCS(=O)(=O)[N-]C(=O)CCCCC1=NNN=C1	REAL250004839144	0	34	-1.0	-48.65	313.81	0.78	-47.87
C#CCCS(=O)(=O)[N-]C(=O)CCCCC1=CNN=N1	REAL250004839144	1	34	-1.0	-52.82	313.91	0.86	-51.96
C#CCCS(=O)(=O)[N-]C(=O)C1CCC(OC)CC1	REAL250004839145	0	36	-1.0	-51.84	303.70	1.72	-50.12
C#CCCS(=O)(=O)[N-]C(=O)C1CCC(=O)C(C)C1(C)C	REAL250004839146	0	40	-1.0	-47.32	323.51	3.15	-44.17
C#CCCS(=O)(=O)[N-]C(=O)C(C)(CC)CCCCC	REAL250004839147	0	43	-1.0	-49.28	350.70	4.87	-44.41
C#CCCS(=O)(=O)[N-]C(=O)CC1=CN(CC)N=C1	REAL250004839148	0	32	-1.0	-50.52	299.97	2.01	-48.51
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(C(C)C)N=C1	REAL250004839149	0	32	-1.0	-50.67	297.81	1.85	-48.82
C#CCCS(=O)(=O)[N-]C(=O)C1CCCC(C(N)=O)C1	REAL250004839150	0	36	-1.0	-49.67	306.99	-0.63	-50.30
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1CC	REAL250004839151	0	35	-1.0	-48.91	311.36	4.50	-44.41
C#CCCS(=O)(=O)[N-]C(=O)C1=NOC2=C1CCCCC2	REAL250004839152	0	35	-1.0	-54.22	304.85	3.09	-51.13
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C(C)=O)C1(C)C	REAL250004839153	0	37	-1.0	-56.65	308.81	3.63	-53.02
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1OC	REAL250004839154	0	33	-1.0	-57.63	301.97	3.83	-53.80
C#CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CN1	REAL250004839155	0	28	-1.0	-51.44	270.67	1.76	-49.68
C#CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC(F)=C2O1	REAL250004839156	0	29	-1.0	-52.87	289.14	3.11	-49.76
C#CCCS(=O)(=O)[N-]C(=O)C1CN(C(C)=O)C1	REAL250004839157	0	30	-1.0	-48.20	283.00	0.13	-48.07
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CCOC	REAL250004839158	0	33	-1.0	-46.50	307.66	0.83	-45.67
C#CCCS(=O)(=O)[N-]C(=O)C(C)(C=C)CCOC	REAL250004839159	0	36	-1.0	-50.61	312.32	1.91	-48.70
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](CC)CC1	REAL250004839160	0	38	-1.0	-48.05	316.85	4.17	-43.88
C#CCCS(=O)(=O)[N-]C(=O)C1CC1(C)C(C)C	REAL250004839161	0	35	-1.0	-48.57	294.50	3.38	-45.19
C#CCCS(=O)(=O)[N-]C(=O)C1=NN(CCOC)C=C1	REAL250004839162	0	33	-1.0	-56.24	312.08	0.34	-55.90
C#CCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(OC)=C1	REAL250004839163	0	30	-1.0	-55.53	280.84	-1.23	-56.76
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC	REAL250004839164	0	29	-1.0	-47.25	273.99	1.78	-45.47
C#CCCS(=O)(=O)[N-]C(=O)C1=CC([N+](=O)[O-])=NN1C	REAL250004839165	0	28	-1.0	-41.29	282.67	2.62	-38.67
C#CCCS(=O)(=O)[N-]C(=O)C1=CCCCCC1	REAL250004839166	0	33	-1.0	-51.28	284.21	3.57	-47.71
C#CCCS(=O)(=O)[N-]C(=O)CCN1C=CN=N1	REAL250004839167	0	28	-1.0	-46.02	271.82	0.11	-45.91
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(CCCC)N=C1C	REAL250004839168	0	38	-1.0	-51.23	340.30	3.43	-47.80
C#CCCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CC2=NN1C	REAL250004839169	0	32	-1.0	-51.29	297.19	3.16	-48.13
C#CCCS(=O)(=O)[N-]C(=O)C1CCN(C)C1=O	REAL250004839170	0	30	-1.0	-54.77	277.61	0.33	-54.44
C#CCCS(=O)(=O)[N-]C(=O)C1(OC)CCCCC1	REAL250004839171	0	36	-1.0	-48.26	302.17	1.95	-46.31
C#CCCS(=O)(=O)[N-]C(=O)C1CCCC1(C)C	REAL250004839172	0	35	-1.0	-49.19	294.31	3.24	-45.95
C#CCCS(=O)(=O)[N-]C(=O)CC(C)(C)CC(C)=O	REAL250004839173	0	36	-1.0	-52.32	304.22	2.76	-49.56
C#CCCS(=O)(=O)[N-]C(=O)C1=C2C=NC=CN2N=C1	REAL250004839174	0	28	-1.0	-51.73	275.11	0.60	-51.13
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(CC2CC2)O1	REAL250004839175	0	35	-1.0	-48.77	323.44	1.00	-47.77
C#CCCS(=O)(=O)[N-]C(=O)CC1CC(OCC)C1	REAL250004839176	0	36	-1.0	-51.21	318.75	2.38	-48.83
C#CCCS(=O)(=O)[N-]C(=O)C1=NNC2=C1CCCCC2	REAL250004839177	0	36	-1.0	-57.24	308.60	1.90	-55.34
C#CCCS(=O)(=O)[N-]C(=O)C1=C2CCCCCC2=NN1	REAL250004839177	1	36	-1.0	-47.92	308.62	1.89	-46.03
C#CCCS(=O)(=O)[N-]C(=O)C1CCCC[N@H+]1CCC	REAL250004839178	0	41	0.0	-38.96	324.24	3.82	-35.14
C#CCCS(=O)(=O)[N-]C(=O)C1CCCC[N@@H+]1CCC	REAL250004839178	1	41	0.0	-38.06	332.48	4.06	-34.00
C#CCCS(=O)(=O)[N-]C(=O)C1CCCCN1CCC	REAL250004839178	1	40	-1.0	-50.65	329.66	1.87	-48.78
C#CCCS(=O)(=O)[N-]C(=O)C[C@H]1C[C@@H](C(C)=O)C1(C)C	REAL250004839179	0	40	-1.0	-47.99	338.62	3.95	-44.04
C#CCCS(=O)(=O)[N-]C(=O)C1(C)CNC(=O)C1	REAL250004839180	0	30	-1.0	-44.12	276.02	-1.59	-45.71
C#CCCS(=O)(=O)[N-]C(=O)C(CC=C)C1=CC=CC=C1	REAL250004839181	0	36	-1.0	-48.17	322.05	5.68	-42.49
C#CCCS(=O)(=O)[N-]C(=O)C=CC1=CN=C(OC)N=C1	REAL250004839182	0	32	-1.0	-48.26	307.46	-1.41	-49.67
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(COC)=C1	REAL250004839183	0	36	-1.0	-48.89	330.69	3.07	-45.82
C#CCCS(=O)(=O)[N-]C(=O)CCC1=CC=NN1C	REAL250004839184	0	32	-1.0	-45.86	297.28	1.70	-44.16
C#CCCS(=O)(=O)[N-]C(=O)C1=COC(CC)=N1	REAL250004839185	0	28	-1.0	-51.88	273.97	-1.31	-53.19
C#CCCS(=O)(=O)[N-]C(=O)C1=COC(OCC)=N1	REAL250004839186	0	29	-1.0	-50.40	285.28	-2.90	-53.30
C#CCCS(=O)(=O)[N-]C(=O)C1CCCCS1(=O)=O	REAL250004839187	0	32	-1.0	-62.58	297.33	-1.01	-63.59
C#CCCS(=O)(=O)[N-]C(=O)[C@H](C)OCC1=CC=CC=C1	REAL250004839188	0	36	-1.0	-52.06	330.32	4.34	-47.72
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(=O)NC(C2CC2)=C1	REAL250004839189	0	33	-1.0	-53.48	307.89	1.92	-51.56
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC(Cl)=C1	REAL250004839190	0	28	-1.0	-44.48	286.89	2.03	-42.45
C#CCCS(=O)(=O)[N-]C(=O)CC1C=CCCC1	REAL250004839191	0	33	-1.0	-49.15	287.76	3.50	-45.65
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C#N	REAL250004839192	0	27	-1.0	-56.86	276.52	3.01	-53.85
C#CCCS(=O)(=O)[N-]C(=O)C[N@@H+](C)CCCCCC	REAL250004839193	0	43	0.0	-38.81	354.92	4.81	-34.00
C#CCCS(=O)(=O)[N-]C(=O)C[N@H+](C)CCCCCC	REAL250004839193	1	43	0.0	-38.80	354.92	4.81	-33.99
C#CCCS(=O)(=O)[N-]C(=O)CN(C)CCCCCC	REAL250004839193	1	42	-1.0	-46.73	353.20	2.56	-44.17
C#CCCS(=O)(=O)[N-]C(=O)C(C)(C)CCC(C)=O	REAL250004839194	0	36	-1.0	-58.86	314.96	2.74	-56.12
C#CCCS(=O)(=O)[N-]C(=O)CC1CCCC1C	REAL250004839195	0	35	-1.0	-47.86	293.20	3.38	-44.48
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC(F)=CC=C1OC	REAL250004839196	0	33	-1.0	-50.16	310.34	2.77	-47.39
C#CCCS(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=CC=N1	REAL250004839197	0	33	-1.0	-51.62	313.73	2.34	-49.28
C#CCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1	REAL250004839198	0	32	-1.0	-48.79	292.54	3.87	-44.92
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(S(C)=O)=C1	REAL250004839199	0	31	-1.0	-51.03	305.44	1.35	-49.68
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C(OCC)C=N1	REAL250004839200	0	31	-1.0	-47.38	297.92	-1.58	-48.96
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C(Cl)=C1	REAL250004839201	0	27	-1.0	-44.05	289.42	3.58	-40.47
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)C(CC)=C1	REAL250004839202	0	35	-1.0	-46.23	319.89	2.99	-43.24
C#CCCS(=O)(=O)[N-]C(=O)CC1CC1(Cl)Cl	REAL250004839203	0	26	-1.0	-46.58	278.00	2.92	-43.66
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C)=N1	REAL250004839204	0	31	-1.0	-55.75	292.19	2.14	-53.61
C#CCCS(=O)(=O)[N-]C(=O)C1=CC2=C(C=N1)CCCC2	REAL250004839205	0	35	-1.0	-55.14	311.82	3.35	-51.79
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1C	REAL250004839206	0	30	-1.0	-47.94	287.67	3.61	-44.33
C#CCCS(=O)(=O)[N-]C(=O)C1CCCC(F)(F)C1	REAL250004839207	0	32	-1.0	-46.49	288.90	3.03	-43.46
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C#N)=C1	REAL250004839208	0	30	-1.0	-49.79	293.20	3.66	-46.13
C#CCCS(=O)(=O)[N-]C(=O)C1=C2N=NN(C)C2=NC=C1	REAL250004839209	0	30	-1.0	-60.30	291.23	0.58	-59.72
C#CCCS(=O)(=O)[N-]C(=O)C1(COCC)CC1	REAL250004839210	0	33	-1.0	-51.93	298.53	2.57	-49.36
C#CCCS(=O)(=O)[N-]C(=O)C1OC(C)CC1C	REAL250004839211	0	33	-1.0	-52.53	287.16	2.53	-50.00
C#CCCS(=O)(=O)[N-]C(=O)COC1=CSC=C1	REAL250004839212	0	27	-1.0	-49.43	275.36	2.12	-47.31
C#CCCS(=O)(=O)[N-]C(=O)C1CCCCC1CC	REAL250004839213	0	38	-1.0	-47.37	305.76	3.87	-43.50
C#CCCS(=O)(=O)[N-]C(=O)C1CC1C1=CC=CC(F)=C1	REAL250004839214	0	33	-1.0	-50.80	301.93	4.63	-46.17
C#CCCS(=O)(=O)[N-]C(=O)C(C)(CC)CCC	REAL250004839215	0	37	-1.0	-49.48	307.70	3.31	-46.17
C#CCCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCCCC1	REAL250004839216	0	35	-1.0	-45.81	301.56	3.39	-42.42
C#CCCS(=O)(=O)[N-]C(=O)C1CC[NH+](C2CC2)CC1	REAL250004839217	0	39	0.0	-55.05	325.98	4.14	-50.91
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004839218	0	26	-1.0	-47.80	258.75	2.05	-45.75
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)S1	REAL250004839219	0	26	-1.0	-44.27	282.89	3.08	-41.19
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1C1CC1	REAL250004839220	0	34	-1.0	-46.16	312.21	2.99	-43.17
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1C	REAL250004839221	0	29	-1.0	-47.83	283.12	3.82	-44.01
C#CCCS(=O)(=O)[N-]C(=O)C1CCCOCC1	REAL250004839222	0	33	-1.0	-48.38	281.39	1.16	-47.22
C#CCCS(=O)(=O)[N-]C(=O)C1=NC(C)=C(C)S1	REAL250004839223	0	28	-1.0	-54.28	280.06	1.05	-53.23
C#CCCS(=O)(=O)[N-]C(=O)C1CCCC2=NN(C)C=C21	REAL250004839224	0	36	-1.0	-50.22	315.57	2.99	-47.23
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C#N)=C1	REAL250004839225	0	27	-1.0	-42.33	274.69	1.97	-40.36
C#CCCS(=O)(=O)[N-]C(=O)CC1CCC(F)(F)C1	REAL250004839226	0	32	-1.0	-44.66	291.99	3.17	-41.49
C#CCCS(=O)(=O)[N-]C(=O)CCCC1CCOCC1	REAL250004839227	0	39	-1.0	-47.17	330.44	2.72	-44.45
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2CCC2)=C1	REAL250004839228	0	36	-1.0	-52.91	318.97	5.34	-47.57
C#CCCS(=O)(=O)[N-]C(=O)C(OC)C1=CN(C)N=C1	REAL250004839229	0	33	-1.0	-54.15	311.48	1.14	-53.01
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C(C)=O)=C1	REAL250004839230	0	34	-1.0	-47.68	311.87	3.94	-43.74
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC(F)F	REAL250004839231	0	29	-1.0	-43.26	287.13	2.04	-41.22
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C2CC2)S1	REAL250004839232	0	32	-1.0	-49.37	308.23	2.63	-46.74
C#CCCS(=O)(=O)[N-]C(=O)C1CCC(F)(F)C1	REAL250004839233	0	29	-1.0	-45.08	272.48	2.42	-42.66
C#CCCS(=O)(=O)[N-]C(=O)CC1=C(C)SC(C)=N1	REAL250004839234	0	31	-1.0	-51.71	301.88	1.75	-49.96
C#CCCS(=O)(=O)[N-]C(=O)CCC1=NC(C)=CS1	REAL250004839235	0	31	-1.0	-47.66	303.61	1.86	-45.80
C#CCCS(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C	REAL250004839236	0	37	0.0	-39.99	295.41	2.61	-37.38
C#CCCS(=O)(=O)[N-]C(=O)[C@H](C(C)C)N(C)C	REAL250004839236	1	36	-1.0	-45.49	297.49	0.64	-44.85
C#CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=NC=C2N=C1	REAL250004839237	0	30	-1.0	-45.95	289.46	1.38	-44.57
C#CCCS(=O)(=O)[N-]C(=O)C(C1=CC=CN=C1)C(C)C	REAL250004839238	0	37	-1.0	-49.60	322.07	3.85	-45.75
C#CCCS(=O)(=O)[N-]C(=O)C1=C(CC)OC=C1	REAL250004839239	0	29	-1.0	-51.08	275.47	2.21	-48.87
C#CCCS(=O)(=O)[N-]C(=O)C1C(C)C1C1=CC=CC=C1	REAL250004839240	0	36	-1.0	-50.16	319.46	5.18	-44.98
C#CCCS(=O)(=O)[N-]C(=O)CC(C)(C)C(F)(F)F	REAL250004839241	0	31	-1.0	-39.67	283.75	2.41	-37.26
C#CCCS(=O)(=O)[N-]C(=O)C1=NC=CN=C1SCC	REAL250004839242	0	31	-1.0	-53.89	303.79	1.06	-52.83
C#CCCS(=O)(=O)[N-]C(=O)C1=NN(CC(F)F)C=C1	REAL250004839243	0	29	-1.0	-55.79	291.37	1.58	-54.21
C#CCCS(=O)(=O)[N-]C(=O)C1=COC(C2CCC2)=N1	REAL250004839244	0	32	-1.0	-51.74	300.50	0.01	-51.73
C#CCCS(=O)(=O)[N-]C(=O)CC1CCCOC1	REAL250004839245	0	33	-1.0	-48.70	286.45	1.23	-47.47
C#CCCS(=O)(=O)[N-]C(=O)CCC1=CN=CC=N1	REAL250004839246	0	30	-1.0	-48.54	285.99	0.52	-48.02
C#CCCS(=O)(=O)[N-]C(=O)C1CCC2=C(C1)N(C)N=C2	REAL250004839247	0	36	-1.0	-47.25	317.69	2.73	-44.52
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1=CC=CC(F)=C1	REAL250004839248	0	33	-1.0	-47.65	309.95	4.79	-42.86
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C)C=C1	REAL250004839249	0	30	-1.0	-56.78	277.61	2.72	-54.06
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2OC(C)=NC2=C1	REAL250004839250	0	31	-1.0	-53.45	296.83	0.43	-53.02
C#CCCS(=O)(=O)[N-]C(=O)C1=C2N=C(C)OC2=CC=C1	REAL250004839251	0	31	-1.0	-63.19	296.43	0.64	-62.55
C#CCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCOCC1	REAL250004839252	0	39	-1.0	-49.11	314.65	1.99	-47.12
C#CCCS(=O)(=O)[N-]C(=O)C1CCOCC1C	REAL250004839253	0	33	-1.0	-47.72	285.45	1.02	-46.70
C#CCCS(=O)(=O)[N-]C(=O)C1CC2CCCC(C2)C1	REAL250004839254	0	39	-1.0	-49.51	312.15	4.29	-45.22
C#CCCS(=O)(=O)[N-]C(=O)C1=NSC(C)=C1	REAL250004839255	0	25	-1.0	-52.43	260.18	0.93	-51.50
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)OC=C1	REAL250004839256	0	32	-1.0	-51.62	295.46	2.83	-48.79
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=CC(CC)=C1	REAL250004839257	0	31	-1.0	-49.19	291.15	2.39	-46.80
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)N=C1	REAL250004839258	0	25	-1.0	-43.77	265.08	1.41	-42.36
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(N(C)C)=C1	REAL250004839259	0	34	-1.0	-53.74	304.33	3.15	-50.59
C#CCCS(=O)(=O)[N-]C(=O)C1=COC(C2CC2)=N1	REAL250004839260	0	29	-1.0	-52.26	283.95	-0.49	-52.75
C#CCCS(=O)(=O)[N-]C(=O)C1(SC)CCC1	REAL250004839261	0	30	-1.0	-47.17	284.11	2.79	-44.38
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)O1	REAL250004839262	0	28	-1.0	-45.97	280.78	1.33	-44.64
C#CCCS(=O)(=O)[N-]C(=O)C1CC(=O)C2=CC=CC=C21	REAL250004839263	0	32	-1.0	-47.71	300.41	3.47	-44.24
C#CCCS(=O)(=O)[N-]C(=O)CN1C=CC(C)=CC1=O	REAL250004839264	0	32	-1.0	-57.78	301.25	2.63	-55.15
C#CCCS(=O)(=O)[N-]C(=O)C1CCC(=O)C2=CC=CN21	REAL250004839265	0	33	-1.0	-43.84	300.20	3.18	-40.66
C#CCCS(=O)(=O)[N-]C(=O)CCOCC(F)F	REAL250004839266	0	29	-1.0	-47.33	284.15	0.73	-46.60
C#CCCS(=O)(=O)[N-]C(=O)C(F)CC1CCCCC1	REAL250004839267	0	38	-1.0	-46.12	323.91	4.36	-41.76
C#CCCS(=O)(=O)[N-]C(=O)CC1CCC(=O)C1C	REAL250004839268	0	34	-1.0	-44.60	302.44	2.67	-41.93
C#CCCS(=O)(=O)[N-]C(=O)CC1CCCC(OC)C1	REAL250004839269	0	39	-1.0	-51.01	325.85	2.74	-48.27
C#CCCS(=O)(=O)[N-]C(=O)C1CC2=CC=C(F)C=C21	REAL250004839270	0	30	-1.0	-47.83	287.30	3.97	-43.86
C#CCCS(=O)(=O)[N-]C(=O)CC(C)(C)C1CCCCC1	REAL250004839271	0	44	-1.0	-45.27	338.21	4.88	-40.39
C#CCCS(=O)(=O)[N-]C(=O)CC1OCCCO1	REAL250004839272	0	31	-1.0	-49.07	280.94	0.71	-48.36
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1CC(C)C	REAL250004839273	0	38	-1.0	-51.26	326.81	5.30	-45.96
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(C)=C1	REAL250004839274	0	28	-1.0	-48.13	270.02	1.61	-46.52
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)N=C1OCC	REAL250004839275	0	35	-1.0	-56.40	321.71	2.11	-54.29
C#CCCS(=O)(=O)[N-]C(=O)C(C)(C)C(F)F	REAL250004839276	0	28	-1.0	-44.27	265.66	1.75	-42.52
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)C=C1Cl	REAL250004839277	0	32	-1.0	-48.79	311.27	4.45	-44.34
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(C(C)(C)C)N=N1	REAL250004839278	0	34	-1.0	-52.32	312.78	0.92	-51.40
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(Cl)C=C1C	REAL250004839279	0	32	-1.0	-46.22	304.68	4.48	-41.74
C#CCCS(=O)(=O)[N-]C(=O)COC1CCC(C)CC1	REAL250004839280	0	39	-1.0	-51.55	330.85	3.95	-47.60
C#CCCS(=O)(=O)[N-]C(=O)C1(OC)CCCC1	REAL250004839282	0	33	-1.0	-48.37	285.23	1.18	-47.19
C#CCCS(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=C1	REAL250004839283	0	31	-1.0	-55.71	294.31	3.59	-52.12
C#CCCS(=O)(=O)[N-]C(=O)C1=NC=C(C)C=C1OC	REAL250004839284	0	32	-1.0	-60.61	298.04	1.90	-58.71
C#CCCS(=O)(=O)[N-]C(=O)CCC(=O)C1=CN(C)N=C1	REAL250004839285	0	34	-1.0	-50.18	322.26	1.85	-48.33
C#CCCS(=O)(=O)[N-]C(=O)C(OC)C(C)CC	REAL250004839286	0	35	-1.0	-48.59	302.74	2.99	-45.60
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C(N)=O)C=C1	REAL250004839287	0	33	-1.0	-50.87	310.17	0.14	-50.73
C#CCCS(=O)(=O)[N-]C(=O)CC1=C(C)C=CC=C1Cl	REAL250004839288	0	32	-1.0	-49.05	306.69	4.31	-44.74
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(C)=C1Cl	REAL250004839289	0	32	-1.0	-49.39	308.59	4.37	-45.02
C#CCCS(=O)(=O)[N-]C(=O)CCC(=O)OC(C)(C)C	REAL250004839290	0	37	-1.0	-45.31	325.99	3.19	-42.12
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=CC(OC)=N1	REAL250004839291	0	28	-1.0	-47.24	276.11	-2.51	-49.75
C#CCCS(=O)(=O)[N-]C(=O)C1=C(Cl)OC=C1	REAL250004839292	0	23	-1.0	-49.50	250.66	1.23	-48.27
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1Cl	REAL250004839293	0	29	-1.0	-51.34	287.17	3.91	-47.43
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(OC)C=N1	REAL250004839294	0	32	-1.0	-53.23	298.66	0.99	-52.24
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH+](C)C)=C1	REAL250004839295	0	38	0.0	-66.40	331.59	4.68	-61.72
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2OC(=O)NC2=C1	REAL250004839296	0	29	-1.0	-45.74	285.01	0.28	-45.46
C#CCCS(=O)(=O)[N-]C(=O)C1(OCC)CCCC1	REAL250004839297	0	36	-1.0	-48.45	306.94	2.17	-46.28
C#CCCS(=O)(=O)[N-]C(=O)C1=C(CC(N)=O)OC=C1	REAL250004839298	0	30	-1.0	-57.32	291.76	-1.73	-59.05
C#CCCS(=O)(=O)[N-]C(=O)[C@@H](NC(C)=O)[C@@H](C)CC	REAL250004839299	0	38	-1.0	-57.71	322.33	2.35	-55.36
C#CCCS(=O)(=O)[N-]C(=O)C1=C2CCCC2=CO1	REAL250004839300	0	30	-1.0	-54.42	281.06	2.59	-51.83
C#CCCS(=O)(=O)[N-]C(=O)C1=C2CCOCC2=CO1	REAL250004839301	0	31	-1.0	-53.24	287.62	0.71	-52.53
C#CCCS(=O)(=O)[N-]C(=O)C1CCOC1CC	REAL250004839302	0	33	-1.0	-48.32	287.15	1.13	-47.19
C#CCCS(=O)(=O)[N-]C(=O)COCC1=NC=C(C)O1	REAL250004839303	0	32	-1.0	-55.52	307.51	-0.83	-56.35
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C(COC)S1	REAL250004839304	0	29	-1.0	-49.38	295.00	-0.42	-49.80
C#CCCS(=O)(=O)[N-]C(=O)C1CCC(=O)N1C	REAL250004839305	0	30	-1.0	-48.03	275.17	0.34	-47.69
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C(C)C)=N1	REAL250004839306	0	34	-1.0	-52.29	314.36	0.11	-52.18
C#CCCS(=O)(=O)[N-]C(=O)CCCCC(C)(C)C	REAL250004839307	0	40	-1.0	-46.64	335.34	4.39	-42.25
C#CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)C(F)=C1	REAL250004839308	0	30	-1.0	-46.76	298.24	3.99	-42.77
C#CCCS(=O)(=O)[N-]C(=O)CCCOC(C)(C)C	REAL250004839309	0	38	-1.0	-48.74	326.94	2.31	-46.43
C#CCCS(=O)(=O)[N-]C(=O)C1=CSC(C)=C1	REAL250004839310	0	26	-1.0	-51.56	266.27	2.45	-49.11
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1OC(C)C	REAL250004839311	0	35	-1.0	-56.59	320.25	2.42	-54.17
C#CCCS(=O)(=O)[N-]C(=O)C1CCCC2CCCCC21	REAL250004839312	0	42	-1.0	-49.11	334.91	5.15	-43.96
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)C(C)=CO1	REAL250004839313	0	29	-1.0	-51.79	274.90	1.99	-49.80
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004839314	0	33	-1.0	-50.06	303.53	4.72	-45.34
C#CCCS(=O)(=O)[N-]C(=O)C(C1CCC1)C1CCC1	REAL250004839315	0	39	-1.0	-48.52	326.40	5.31	-43.21
C#CCCS(=O)(=O)[N-]C(=O)C1=C(Cl)C=CS1	REAL250004839316	0	23	-1.0	-49.58	258.14	2.18	-47.40
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C(C)C)=C1	REAL250004839317	0	35	-1.0	-50.58	318.15	3.67	-46.91
C#CCCS(=O)(=O)[N-]C(=O)CC1=COC2=CC=CC=C12	REAL250004839318	0	32	-1.0	-51.65	303.54	3.71	-47.94
C#CCCS(=O)(=O)[N-]C(=O)COCC1=CC=NN1C	REAL250004839319	0	33	-1.0	-53.09	310.93	1.32	-51.77
C#CCCS(=O)(=O)[N-]C(=O)C1(COC)CCC1	REAL250004839320	0	33	-1.0	-51.61	292.14	1.79	-49.82
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)N=C1C	REAL250004839321	0	28	-1.0	-43.46	281.37	2.00	-41.46
C#CCCS(=O)(=O)[N-]C(=O)C1=COC(CCC)=N1	REAL250004839322	0	31	-1.0	-51.44	295.46	-0.54	-51.98
C#CCCS(=O)(=O)[N-]C(=O)C1=COC(CC2CC2)=N1	REAL250004839323	0	32	-1.0	-51.59	305.58	0.24	-51.35
C#CCCS(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004839324	0	30	0.0	-57.02	283.68	4.66	-52.36
C#CCCS(=O)(=O)[N-]C(=O)C1=CN2C=NC=C2C=C1	REAL250004839324	1	29	-1.0	-46.71	280.26	4.15	-42.56
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)OC=C1C	REAL250004839325	0	29	-1.0	-52.90	279.84	2.11	-50.79
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=NC=C21	REAL250004839326	0	30	-1.0	-49.14	284.41	1.27	-47.87
C#CCCS(=O)(=O)[N-]C(=O)C1(OC)CCOCC1	REAL250004839327	0	34	-1.0	-48.17	283.98	1.30	-46.87
C#CCCS(=O)(=O)[N-]C(=O)C1=C(COC)N=CS1	REAL250004839328	0	29	-1.0	-50.72	290.06	-0.56	-51.28
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2C=CCCC2=C1	REAL250004839329	0	34	-1.0	-53.01	308.36	5.16	-47.85
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)C=CO1	REAL250004839330	0	32	-1.0	-52.81	294.46	2.65	-50.16
C#CCCS(=O)(=O)[N-]C(=O)C(C)(C)CSC	REAL250004839331	0	32	-1.0	-45.69	295.82	2.62	-43.07
C#CCCS(=O)(=O)[N-]C(=O)CC1(C)CC1(Cl)Cl	REAL250004839332	0	29	-1.0	-47.03	296.83	3.36	-43.67
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1COC	REAL250004839333	0	33	-1.0	-54.89	309.44	0.07	-54.82
C#CCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(Cl)=C1	REAL250004839334	0	26	-1.0	-51.37	273.10	0.78	-50.59
C#CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=NC=C2S1	REAL250004839335	0	28	-1.0	-47.87	286.20	2.34	-45.53
C#CCCS(=O)(=O)[N-]C(=O)C=CC1(C)CCOCC1	REAL250004839336	0	37	-1.0	-50.00	313.25	2.03	-47.97
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCCN12	REAL250004839337	0	33	-1.0	-52.89	295.20	3.09	-49.80
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C(N)=O)C=N1	REAL250004839338	0	32	-1.0	-52.56	300.06	-1.68	-54.24
C#CCCS(=O)(=O)[N-]C(=O)C1(C)CC=CCC1	REAL250004839339	0	33	-1.0	-47.89	285.99	3.17	-44.72
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OC(C)C2	REAL250004839340	0	34	-1.0	-60.83	309.12	4.21	-56.62
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)N=C1C(C)C	REAL250004839341	0	37	-1.0	-50.25	329.25	3.40	-46.85
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(CC2CC2)N=N1	REAL250004839342	0	32	-1.0	-51.85	305.53	1.39	-50.46
C#CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CN=C2S1	REAL250004839343	0	28	-1.0	-51.95	286.21	2.21	-49.74
C#CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=NC=C2C=C1	REAL250004839344	0	31	-1.0	-50.96	294.24	3.26	-47.70
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C2=C1CCC2	REAL250004839345	0	36	-1.0	-54.68	316.09	5.24	-49.44
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)SC=C1	REAL250004839346	0	26	-1.0	-50.15	262.55	2.38	-47.77
C#CCCS(=O)(=O)[N-]C(=O)C1=NN(C(C)C)C(C)=C1	REAL250004839347	0	35	-1.0	-59.28	318.63	2.46	-56.82
C#CCCS(=O)(=O)[N-]C(=O)CCC1=NN(C)N=C1	REAL250004839348	0	31	-1.0	-48.46	293.88	0.32	-48.14
C#CCCS(=O)(=O)[N-]C(=O)C(CC)CC(F)(F)F	REAL250004839349	0	31	-1.0	-41.31	286.10	3.26	-38.05
C#CCCS(=O)(=O)[N-]C(=O)CC1CCC2CC21	REAL250004839350	0	33	-1.0	-47.32	287.22	3.65	-43.67
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=CC=C1F	REAL250004839351	0	32	-1.0	-51.43	302.45	4.05	-47.38
C#CCCS(=O)(=O)[N-]C(=O)CCC1=CN=CC(C)=C1	REAL250004839352	0	34	-1.0	-47.04	313.31	3.02	-44.02
C#CCCS(=O)(=O)[N-]C(=O)CCC1=CN=CN=C1	REAL250004839353	0	30	-1.0	-45.12	286.65	2.17	-42.95
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C(C)C)O1	REAL250004839354	0	34	-1.0	-49.01	312.64	0.05	-48.96
C#CCCS(=O)(=O)[N-]C(=O)C(CC(C)C)CC(C)C	REAL250004839355	0	43	-1.0	-49.40	340.23	4.35	-45.05
C#CCCS(=O)(=O)[N-]C(=O)CCCC(=O)C1CC1	REAL250004839356	0	34	-1.0	-55.41	312.92	3.43	-51.98
C#CCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCC1	REAL250004839357	0	35	-1.0	-49.46	294.67	3.27	-46.19
C#CCCS(=O)(=O)[N-]C(=O)C1CC12CCSCC2	REAL250004839358	0	34	-1.0	-48.05	305.35	3.78	-44.27
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)N=CS1	REAL250004839359	0	31	-1.0	-48.68	297.70	1.74	-46.94
C#CCCS(=O)(=O)[N-]C(=O)C1=CN2N=CC=C2N=C1C	REAL250004839360	0	31	-1.0	-45.69	291.71	2.96	-42.73
C#CCCS(=O)(=O)[N-]C(=O)CSC(F)F	REAL250004839361	0	23	-1.0	-45.79	251.82	1.20	-44.59
C#CCCS(=O)(=O)[N-]C(=O)CN1C=C(C(C)=O)N=N1	REAL250004839362	0	30	-1.0	-50.78	296.22	-0.13	-50.91
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)C	REAL250004839363	0	35	-1.0	-49.04	309.66	3.92	-45.12
C#CCCS(=O)(=O)[N-]C(=O)CCC1CCC(=O)N1	REAL250004839364	0	33	-1.0	-51.27	299.33	-0.16	-51.43
C#CCCS(=O)(=O)[N-]C(=O)C1CCC(C)C(C)C1	REAL250004839365	0	38	-1.0	-48.81	308.80	3.78	-45.03
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1C=C	REAL250004839366	0	31	-1.0	-46.28	283.63	0.97	-45.31
C#CCCS(=O)(=O)[N-]C(=O)CC1CCOCC1OC	REAL250004839367	0	37	-1.0	-47.12	318.18	0.28	-46.84
C#CCCS(=O)(=O)[N-]C(=O)C1CCCC1CCC	REAL250004839368	0	38	-1.0	-49.95	321.09	4.34	-45.61
C#CCCS(=O)(=O)[N-]C(=O)C1=C(Cl)N(C)N=C1	REAL250004839369	0	26	-1.0	-48.09	271.39	0.79	-47.30
C#CCCS(=O)(=O)[N-]C(=O)CCC(C)(C)[N+](=O)[O-]	REAL250004839370	0	33	-1.0	-48.36	298.99	2.41	-45.95
C#CCCS(=O)(=O)[N-]C(=O)CCCC(=O)C(C)(C)C	REAL250004839371	0	39	-1.0	-55.05	339.18	3.66	-51.39
C#CCCS(=O)(=O)[N-]C(=O)C1=CSC(C#N)=C1	REAL250004839372	0	24	-1.0	-47.41	265.05	2.18	-45.23
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCCC2	REAL250004839373	0	36	-1.0	-53.40	310.15	5.20	-48.20
C#CCCS(=O)(=O)[N-]C(=O)C(CC1=CC=CC=C1)OC	REAL250004839374	0	36	-1.0	-49.29	329.54	4.17	-45.12
C#CCCS(=O)(=O)[N-]C(=O)C1=COC2=C1C(=O)CCC2	REAL250004839375	0	32	-1.0	-68.07	297.90	3.68	-64.39
C#CCCS(=O)(=O)[N-]C(=O)C1CCCC1CC	REAL250004839376	0	35	-1.0	-49.44	294.89	3.39	-46.05
C#CCCS(=O)(=O)[N-]C(=O)C=CC1CCOC1	REAL250004839377	0	31	-1.0	-51.26	285.33	1.05	-50.21
C#CCCS(=O)(=O)[N-]C(=O)C1=NN2CCCC2=C1	REAL250004839378	0	30	-1.0	-60.56	280.94	1.27	-59.29
C#CCCS(=O)(=O)[N-]C(=O)C1(C)CCCC1C	REAL250004839379	0	35	-1.0	-49.38	292.44	3.61	-45.77
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)NC(C#N)=C1	REAL250004839380	0	28	-1.0	-47.20	278.73	1.37	-45.83
C#CCCS(=O)(=O)[N-]C(=O)C1=C2CCCN2N=C1	REAL250004839381	0	30	-1.0	-54.18	281.38	1.26	-52.92
C#CCCS(=O)(=O)[N-]C(=O)C(C)(C)C(C)(F)F	REAL250004839382	0	31	-1.0	-54.25	279.08	2.16	-52.09
C#CCCS(=O)(=O)[N-]C(=O)[C@@H](NC(C)=O)C(C)(C)C	REAL250004839383	0	38	-1.0	-44.91	319.93	1.39	-43.52
C#CCCS(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CCC1	REAL250004839384	0	29	-1.0	-45.14	276.82	2.76	-42.38
C#CCCS(=O)(=O)[N-]C(=O)CCC1=NN(C)C=C1	REAL250004839385	0	32	-1.0	-52.20	299.84	1.85	-50.35
C#CCCS(=O)(=O)[N-]C(=O)CC1=C(C)N(CC)N=C1C	REAL250004839386	0	38	-1.0	-51.90	338.30	2.97	-48.93
C#CCCS(=O)(=O)[N-]C(=O)CC1=C(C)N(C)N=C1	REAL250004839387	0	32	-1.0	-50.92	296.94	1.59	-49.33
C#CCCS(=O)(=O)[N-]C(=O)C1=NC=C(C#N)C=C1C	REAL250004839388	0	29	-1.0	-46.65	285.96	1.88	-44.77
C#CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)C(C)=C1	REAL250004839389	0	33	-1.0	-47.62	312.24	4.56	-43.06
C#CCCS(=O)(=O)[N-]C(=O)C1CCCC(OC)C1	REAL250004839390	0	36	-1.0	-47.49	303.71	1.72	-45.77
C#CCCS(=O)(=O)[N-]C(=O)C1=NN(CC)N=C1	REAL250004839391	0	28	-1.0	-49.91	273.81	-0.36	-50.27
C#CCCS(=O)(=O)[N-]C(=O)CCNC(=O)NC	REAL250004839392	0	31	-1.0	-54.53	291.27	-2.66	-57.19
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)ON=C1C1CC1	REAL250004839393	0	32	-1.0	-48.28	305.87	3.12	-45.16
C#CCCS(=O)(=O)[N-]C(=O)C1=NC2=NC=CN=C2C=C1	REAL250004839394	0	29	-1.0	-57.08	285.20	0.17	-56.91
C#CCCS(=O)(=O)[N-]C(=O)C1=NN(C(C)(C)C)C=N1	REAL250004839395	0	34	-1.0	-60.97	311.87	2.90	-58.07
C#CCCS(=O)(=O)[N-]C(=O)C(C)C(C)(F)F	REAL250004839396	0	28	-1.0	-52.75	263.71	1.79	-50.96
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=NN1CC	REAL250004839397	0	28	-1.0	-43.68	269.02	0.38	-43.30
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)N=C1C	REAL250004839398	0	37	-1.0	-48.34	324.63	3.40	-44.94
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)N=C1C	REAL250004839399	0	35	-1.0	-48.37	314.27	3.61	-44.76
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)N=CN2C	REAL250004839400	0	32	-1.0	-60.25	301.55	4.10	-56.15
C#CCCS(=O)(=O)[N-]C(=O)C1=NN(CC)N=C1C	REAL250004839401	0	31	-1.0	-50.43	292.40	0.20	-50.23
C#CCCS(=O)(=O)[N-]C(=O)CCN1C=NC=CC1=O	REAL250004839402	0	31	-1.0	-51.79	295.81	2.15	-49.64
C#CCCS(=O)(=O)[N-]C(=O)C1=CSC(C(C)=O)=C1	REAL250004839403	0	28	-1.0	-56.75	286.37	2.19	-54.56
C#CCCS(=O)(=O)[N-]C(=O)C(F)=C1CCCC1	REAL250004839404	0	30	-1.0	-48.09	277.07	3.01	-45.08
C#CCCS(=O)(=O)[N-]C(=O)C1CC2CCC1CC2	REAL250004839405	0	36	-1.0	-49.04	293.93	3.72	-45.32
C#CCCS(=O)(=O)[N-]C(=O)C1=C2C=C(C)C=CN2N=C1	REAL250004839406	0	32	-1.0	-58.72	301.41	3.08	-55.64
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C(C)C)C=C1	REAL250004839407	0	36	-1.0	-56.14	318.50	4.14	-52.00
C#CCCS(=O)(=O)[N-]C(=O)C(F)=CC1CCCCC1	REAL250004839408	0	36	-1.0	-46.21	317.58	4.31	-41.90
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CS1	REAL250004839409	0	26	-1.0	-50.34	266.06	2.36	-47.98
C#CCCS(=O)(=O)[N-]C(=O)CC1=CNC2=CN=CC=C12	REAL250004839410	0	32	-1.0	-51.92	302.26	1.65	-50.27
C#CCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1Cl	REAL250004839411	0	25	-1.0	-54.05	261.63	1.35	-52.70
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)OC=N1	REAL250004839412	0	29	-1.0	-54.35	280.27	-0.46	-54.81
C#CCCS(=O)(=O)[N-]C(=O)C1=C(F)C=CS1	REAL250004839413	0	23	-1.0	-54.17	249.53	1.75	-52.42
C#CCCS(=O)(=O)[N-]C(=O)C(C)C(C)COC	REAL250004839414	0	35	-1.0	-47.93	302.91	1.29	-46.64
C#CCCS(=O)(=O)[N-]C(=O)C1=C2OCCCN2N=C1	REAL250004839415	0	31	-1.0	-58.29	289.28	0.00	-58.29
C#CCCS(=O)(=O)[N-]C(=O)C(C)(OC)C1CC1	REAL250004839416	0	33	-1.0	-51.42	288.52	2.71	-48.71
C#CCCS(=O)(=O)[N-]C(=O)C1CCCCC1OC	REAL250004839417	0	36	-1.0	-50.53	308.83	2.84	-47.69
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=N1	REAL250004839418	0	28	-1.0	-52.62	270.47	-1.29	-53.91
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1Cl	REAL250004839419	0	26	-1.0	-47.38	272.18	3.31	-44.07
C#CCCS(=O)(=O)[N-]C(=O)CCN1N=CN(C)C1=O	REAL250004839420	0	32	-1.0	-57.32	305.25	2.32	-55.00
C#CCCS(=O)(=O)[N-]C(=O)CCC1=NC=CC=N1	REAL250004839421	0	30	-1.0	-51.97	286.99	1.35	-50.62
C#CCCS(=O)(=O)[N-]C(=O)C1=CC2=CN=CC=C2O1	REAL250004839422	0	28	-1.0	-48.44	277.53	1.32	-47.12
C#CCCS(=O)(=O)[N-]C(=O)CCC1=CN=CS1	REAL250004839423	0	28	-1.0	-45.96	281.78	1.39	-44.57
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(C(C)C)N=N1	REAL250004839424	0	31	-1.0	-51.80	292.96	0.35	-51.45
C#CCCS(=O)(=O)[N-]C(=O)CC(C)(C)C1CC1	REAL250004839425	0	35	-1.0	-45.03	292.50	3.42	-41.61
C#CCCS(=O)(=O)[N-]C(=O)CN1CCCCC1=O	REAL250004839426	0	33	-1.0	-55.77	296.10	1.69	-54.08
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(CC)O1	REAL250004839427	0	31	-1.0	-48.97	291.82	-0.54	-49.51
C#CCCS(=O)(=O)[N-]C(=O)C1=CNC(C(F)(F)F)=C1	REAL250004839428	0	27	-1.0	-50.28	280.78	1.56	-48.72
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)OC)N1C	REAL250004839429	0	33	-1.0	-47.19	309.28	3.19	-44.00
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)N=CO1	REAL250004839430	0	29	-1.0	-50.47	279.91	-0.40	-50.87
C#CCCS(=O)(=O)[N-]C(=O)C1(F)CCCCC1	REAL250004839431	0	32	-1.0	-47.37	282.52	2.86	-44.51
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=N1	REAL250004839432	0	26	-1.0	-51.55	270.01	1.18	-50.37
C#CCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(C)S1	REAL250004839433	0	32	-1.0	-46.73	309.13	4.05	-42.68
C#CCCS(=O)(=O)[N-]C(=O)CC1CCCC(=O)N1	REAL250004839434	0	33	-1.0	-52.27	293.34	-0.03	-52.30
C#CCCS(=O)(=O)[N-]C(=O)C1CCCSC1	REAL250004839435	0	30	-1.0	-45.51	277.58	2.65	-42.86
C#CCCS(=O)(=O)[N-]C(=O)C1=NN2CCOC2=C1	REAL250004839436	0	28	-1.0	-55.38	271.91	-1.62	-57.00
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1C#C	REAL250004839437	0	31	-1.0	-51.28	300.79	4.43	-46.85
C#CCCS(=O)(=O)[N-]C(=O)C1(COC)CCOCC1	REAL250004839438	0	37	-1.0	-48.91	313.29	0.43	-48.48
C#CCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1CSC	REAL250004839439	0	32	-1.0	-54.51	308.05	2.68	-51.83
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)C=N1	REAL250004839440	0	34	-1.0	-53.30	309.48	2.75	-50.55
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC1CC1	REAL250004839441	0	34	-1.0	-60.13	311.62	4.84	-55.29
C#CCCS(=O)(=O)[N-]C(=O)CC(C)(C)C(=O)OCC	REAL250004839442	0	37	-1.0	-43.45	324.34	3.10	-40.35
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)SC=N1	REAL250004839443	0	31	-1.0	-53.91	296.77	1.70	-52.21
C#CCCS(=O)(=O)[N-]C(=O)C1=NC2=CC=CC=C2N=N1	REAL250004839444	0	29	-1.0	-61.00	286.15	0.94	-60.06
C#CCCS(=O)(=O)[N-]C(=O)[C@H](C)CC1=CC=CC=C1	REAL250004839445	0	35	-1.0	-47.81	313.38	4.62	-43.19
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)SN=C1C	REAL250004839446	0	28	-1.0	-46.25	281.07	1.50	-44.75
C#CCCS(=O)(=O)[N-]C(=O)C1=CON=C1C1CC1	REAL250004839447	0	29	-1.0	-47.50	281.47	2.27	-45.23
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(CCF)N=C1	REAL250004839448	0	29	-1.0	-48.32	285.77	1.47	-46.85
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)OC)N1	REAL250004839449	0	30	-1.0	-45.99	296.80	0.91	-45.08
C#CCCS(=O)(=O)[N-]C(=O)C1=C2N=CN(C)C2=NC=C1	REAL250004839450	0	31	-1.0	-62.83	296.34	3.38	-59.45
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C1CC1	REAL250004839451	0	33	-1.0	-53.71	307.30	2.60	-51.11
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(CCC)O1	REAL250004839452	0	34	-1.0	-48.40	313.32	0.22	-48.18
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)N=C1	REAL250004839453	0	31	-1.0	-48.70	292.07	2.18	-46.52
C#CCCS(=O)(=O)[N-]C(=O)C12CC(C(F)(F)F)(C1)C2	REAL250004839454	0	30	-1.0	-44.20	293.75	3.25	-40.95
C#CCCS(=O)(=O)[N-]C(=O)C(C)(C)CCOC	REAL250004839455	0	35	-1.0	-50.49	303.94	1.13	-49.36
C#CCCS(=O)(=O)[N-]C(=O)CC1=NC=CC=C1OC	REAL250004839456	0	32	-1.0	-55.39	298.98	0.87	-54.52
C#CCCS(=O)(=O)[N-]C(=O)C(CCC)C1=CC=CC=N1	REAL250004839457	0	37	-1.0	-48.27	326.10	3.59	-44.68
C#CCCS(=O)(=O)[N-]C(=O)C12CCC(F)(CC1)CC2	REAL250004839458	0	36	-1.0	-45.79	304.36	3.76	-42.03
C#CCCS(=O)(=O)[N-]C(=O)C1CCC2=C(C1)N(C)N=N2	REAL250004839459	0	35	-1.0	-46.08	311.74	1.43	-44.65
C#CCCS(=O)(=O)[N-]C(=O)C1=C(CC)N(C)C=C1	REAL250004839460	0	33	-1.0	-57.48	299.10	3.44	-54.04
N#CCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC(F)=C1	REAL250004845162	0	25	-1.0	-41.66	259.64	2.12	-39.54
COC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845163	0	32	-1.0	-49.23	297.53	1.92	-47.31
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C=C1[N+](=O)[O-]	REAL250004845164	0	30	-1.0	-49.41	290.97	3.17	-46.24
COC1=CC=C(CCC(=O)[N-]S(=O)(=O)CCC#N)C=C1	REAL250004845165	0	35	-1.0	-44.71	320.10	2.68	-42.03
CN1C=C(C(=O)[N-]S(=O)(=O)CCC#N)C2=CC=CC=C21	REAL250004845166	0	32	-1.0	-57.23	300.95	3.59	-53.64
N#CCCS(=O)(=O)[N-]C(=O)CN1CCSC1=O	REAL250004845167	0	27	-1.0	-51.89	273.08	-0.07	-51.96
CC1=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C(C)S1	REAL250004845168	0	28	-1.0	-47.26	276.79	2.37	-44.89
CCC1=CC=C(C=CC(=O)[N-]S(=O)(=O)CCC#N)C=C1	REAL250004845169	0	35	-1.0	-47.23	322.01	4.52	-42.71
CC1=CC=CC(OC(C)C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004845171	0	35	-1.0	-49.21	317.15	3.64	-45.57
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C=C1F	REAL250004845172	0	28	-1.0	-45.71	273.51	2.70	-43.01
COC1=CC(C(=O)[N-]S(=O)(=O)CCC#N)=CC=C1C	REAL250004845173	0	32	-1.0	-48.78	296.35	2.02	-46.76
N#CCCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CC=C1F	REAL250004845174	0	25	-1.0	-48.26	268.10	2.55	-45.71
CCCCC1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C=C1	REAL250004845175	0	37	-1.0	-48.25	332.70	4.99	-43.26
N#CCCS(=O)(=O)[N-]C(=O)CCN1CCSC1=O	REAL250004845176	0	30	-1.0	-50.52	294.10	0.31	-50.21
COC1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C=N1	REAL250004845177	0	28	-1.0	-43.91	273.92	-1.29	-45.20
CC(=O)C1=CN(C)C(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004845178	0	31	-1.0	-46.42	294.75	2.33	-44.09
N#CCCS(=O)(=O)[N-]C(=O)C1CC2CCC1C2	REAL250004845179	0	32	-1.0	-46.36	275.21	2.42	-43.94
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1Cl	REAL250004845180	0	25	-1.0	-48.55	259.35	2.46	-46.09
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1	REAL250004845181	0	25	-1.0	-43.67	253.22	2.05	-41.62
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1	REAL250004845182	0	25	-1.0	-43.80	263.54	2.51	-41.29
N#CCCS(=O)(=O)[N-]C(=O)CC1=CC=CS1	REAL250004845183	0	25	-1.0	-44.27	259.42	1.68	-42.59
N#CCCS(=O)(=O)[N-]C(=O)C1=NC2=CC=CC=C2C=C1	REAL250004845184	0	30	-1.0	-53.23	288.93	2.24	-50.99
CC(C)(C)C1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C=C1	REAL250004845185	0	37	-1.0	-48.34	322.93	4.31	-44.03
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004845186	0	27	-1.0	-40.55	275.00	2.66	-37.89
CC1=C(C(=O)[N-]S(=O)(=O)CCC#N)SC=C1	REAL250004845187	0	25	-1.0	-46.74	254.91	1.55	-45.19
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)S1	REAL250004845188	0	25	-1.0	-47.90	259.81	1.71	-46.19
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1	REAL250004845189	0	25	-1.0	-46.65	263.55	2.50	-44.15
N#CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CO1	REAL250004845190	0	26	-1.0	-48.02	261.77	1.26	-46.76
COC1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C=C1	REAL250004845191	0	29	-1.0	-47.46	276.23	1.30	-46.16
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1F	REAL250004845192	0	25	-1.0	-52.97	251.38	2.04	-50.93
CC(=O)NC1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C=C1	REAL250004845193	0	32	-1.0	-55.53	303.11	0.89	-54.64
N#CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1	REAL250004845194	0	31	-1.0	-44.61	290.59	3.38	-41.23
N#CCCS(=O)(=O)[N-]C(=O)CC1=CNC2=CC=CC=C12	REAL250004845195	0	32	-1.0	-50.05	301.11	2.63	-47.42
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C=C1	REAL250004845196	0	34	-1.0	-48.32	306.97	3.90	-44.42
N#CCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(F)C=C1	REAL250004845197	0	31	-1.0	-42.39	297.01	3.44	-38.95
COC1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C(F)=C1	REAL250004845198	0	29	-1.0	-51.02	280.77	1.35	-49.67
N#CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2S1	REAL250004845199	0	28	-1.0	-49.27	285.01	3.33	-45.94
CC1=CC2=NC(C(=O)[N-]S(=O)(=O)CCC#N)=CN2C=C1	REAL250004845200	0	31	-1.0	-56.71	296.82	2.96	-53.75
COCC1=CC=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004845201	0	32	-1.0	-50.76	301.87	1.71	-49.05
N#CCCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2S1	REAL250004845202	0	30	-1.0	-47.02	292.15	3.41	-43.61
N#CCCS(=O)(=O)[N-]C(=O)C1=CC2=C(N1)SC=C2	REAL250004845203	0	26	-1.0	-46.29	270.41	0.81	-45.48
CN1C=C(Cl)C=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845204	0	26	-1.0	-46.69	267.95	2.36	-44.33
CC(C)=CC1C(C(=O)[N-]S(=O)(=O)CCC#N)C1(C)C	REAL250004845205	0	38	-1.0	-45.81	330.72	4.03	-41.78
COC1=CC=CC(CCC(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004845206	0	35	-1.0	-46.14	320.11	2.67	-43.47
CC1=CC=CC(CCC(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004845207	0	34	-1.0	-44.80	312.00	4.04	-40.76
COC1=CC=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004845208	0	29	-1.0	-51.09	276.30	1.28	-49.81
COC1=CC=C(CC(=O)[N-]S(=O)(=O)CCC#N)C=C1	REAL250004845209	0	32	-1.0	-45.62	298.70	1.87	-43.75
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2OCOC2=C1	REAL250004845210	0	28	-1.0	-47.30	272.84	0.67	-46.63
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1	REAL250004845211	0	26	-1.0	-43.45	267.63	2.39	-41.06
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845212	0	28	-1.0	-47.69	262.87	2.61	-45.08
COC1=CC(OC)=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004845213	0	33	-1.0	-51.02	305.76	0.60	-50.42
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004845214	0	31	-1.0	-47.98	284.27	3.27	-44.71
CC1=CC(C)=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004845215	0	31	-1.0	-49.91	289.63	3.31	-46.60
N#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)C=C1	REAL250004845216	0	28	-1.0	-42.47	285.93	3.09	-39.38
N#CCCS(=O)(=O)[N-]C(=O)CCC1CCCC1	REAL250004845217	0	34	-1.0	-44.09	295.80	2.99	-41.10
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C=C1	REAL250004845218	0	32	-1.0	-47.46	298.08	2.24	-45.22
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1	REAL250004845219	0	25	-1.0	-47.32	253.23	2.05	-45.27
N#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=C1	REAL250004845220	0	28	-1.0	-42.62	275.60	2.64	-39.98
CC1=CC(C(=O)[N-]S(=O)(=O)CCC#N)=CC=C1[N+](=O)[O-]	REAL250004845221	0	30	-1.0	-40.89	290.96	3.17	-37.72
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1F	REAL250004845222	0	25	-1.0	-46.73	257.77	2.11	-44.62
COC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845223	0	35	-1.0	-48.46	318.51	2.78	-45.68
CC1=CC=CC(C)=C1OCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845225	0	35	-1.0	-49.32	319.88	3.83	-45.49
N#CCCS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CC=CO1	REAL250004845226	0	32	-1.0	-50.59	309.90	-0.96	-51.55
N#CCCS(=O)(=O)[N-]C(=O)C1=CSC2=CC=CC=C12	REAL250004845227	0	28	-1.0	-50.71	281.03	3.23	-47.48
N#CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1C#N	REAL250004845228	0	30	-1.0	-54.04	297.95	3.31	-50.73
CC1=NN(C)C(C)=C1CCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845230	0	37	-1.0	-47.06	331.47	2.10	-44.96
CC1=NN(C)C(C)=C1CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845231	0	34	-1.0	-49.24	311.09	1.36	-47.88
CC1=C(C(=O)[N-]S(=O)(=O)CCC#N)C=NN1C	REAL250004845232	0	28	-1.0	-48.34	266.77	0.13	-48.21
CC1=CC(C)=NN1CCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845233	0	34	-1.0	-45.24	314.14	1.63	-43.61
CC(NC(=O)C(C)(C)C)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845234	0	37	-1.0	-43.21	327.15	0.16	-43.05
CC(C)(C)C(=O)NCCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845235	0	37	-1.0	-50.80	328.72	-0.04	-50.84
CCCC1=NNC(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004845236	0	31	-1.0	-43.46	292.85	0.39	-43.07
CSC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004845237	0	32	-1.0	-48.21	303.02	3.62	-44.59
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CCC#N)=N1	REAL250004845238	0	27	-1.0	-51.97	264.26	0.70	-51.27
N#CCCS(=O)(=O)[N-]C(=O)C1=C2N=CC=CN2N=C1	REAL250004845239	0	27	-1.0	-60.98	270.53	0.83	-60.15
COC1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C=C1OC	REAL250004845240	0	33	-1.0	-48.89	305.44	1.21	-47.68
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C=C1	REAL250004845241	0	31	-1.0	-48.59	289.70	3.43	-45.16
N#CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC(Cl)=C1	REAL250004845242	0	29	-1.0	-46.06	295.86	3.60	-42.46
COC1=CC=CC(C=CC(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004845243	0	33	-1.0	-48.58	308.60	2.38	-46.20
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C(C)=C1	REAL250004845244	0	31	-1.0	-47.73	284.24	3.28	-44.45
N#CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1F	REAL250004845245	0	28	-1.0	-48.33	274.62	2.61	-45.72
CC1=CC=CC=C1OCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845246	0	32	-1.0	-48.38	298.19	3.08	-45.30
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004845247	0	28	-1.0	-49.52	268.23	2.65	-46.87
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C=C1C	REAL250004845248	0	31	-1.0	-50.15	285.19	3.19	-46.96
CC1=C(C(=O)[N-]S(=O)(=O)CCC#N)C=CC=C1[N+](=O)[O-]	REAL250004845249	0	30	-1.0	-45.36	285.06	3.11	-42.25
N#CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1[N+](=O)[O-]	REAL250004845250	0	30	-1.0	-54.07	289.88	2.90	-51.17
N#CCCS(=O)(=O)[N-]C(=O)CSC1=CC=NC=C1	REAL250004845251	0	28	-1.0	-43.90	282.84	1.26	-42.64
CC(OC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845252	0	32	-1.0	-48.87	295.75	2.96	-45.91
COC1=CC=CC(CC(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004845253	0	32	-1.0	-47.54	298.70	1.87	-45.67
N#CCCS(=O)(=O)[N-]C(=O)CCC1CCCCC1	REAL250004845254	0	37	-1.0	-44.11	311.37	3.55	-40.56
N#CCCS(=O)(=O)[N-]C(=O)C1=CSC2=C1CCCC2	REAL250004845255	0	32	-1.0	-49.47	297.60	3.45	-46.02
N#CCCS(=O)(=O)[N-]C(=O)CCCC1=CC=CS1	REAL250004845256	0	31	-1.0	-45.21	302.32	3.25	-41.96
CCC1=C(C)C=C(C(=O)[N-]S(=O)(=O)CCC#N)S1	REAL250004845257	0	31	-1.0	-48.54	299.64	3.04	-45.50
CC1=CC=C(SCC(=O)[N-]S(=O)(=O)CCC#N)C=C1	REAL250004845258	0	32	-1.0	-45.54	309.12	3.72	-41.82
N#CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2OC1	REAL250004845259	0	31	-1.0	-48.20	292.59	2.48	-45.72
CCC1=C(C)SC(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004845260	0	31	-1.0	-48.82	298.65	2.98	-45.84
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CCC#N)S1	REAL250004845261	0	27	-1.0	-46.20	271.92	0.34	-45.86
N#CCCS(=O)(=O)[N-]C(=O)CCN1C(=O)CCC1=O	REAL250004845262	0	31	-1.0	-54.54	295.94	0.02	-54.52
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)S1	REAL250004845263	0	27	-1.0	-45.56	283.54	1.57	-43.99
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1F	REAL250004845264	0	25	-1.0	-46.94	268.09	2.56	-44.38
N#CCCS(=O)(=O)[N-]C(=O)C1CCCN(C(N)=O)C1	REAL250004845265	0	34	-1.0	-51.39	299.05	-1.64	-53.03
CC1=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C(C)O1	REAL250004845266	0	28	-1.0	-47.92	269.46	1.47	-46.45
N#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C([N+](=O)[O-])C=C1	REAL250004845267	0	30	-1.0	-42.03	297.42	3.24	-38.79
COC1=CC=C(OCC(=O)[N-]S(=O)(=O)CCC#N)C=C1	REAL250004845268	0	33	-1.0	-47.77	307.61	1.65	-46.12
CC1=CC=CC=C1C=CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845269	0	32	-1.0	-47.89	296.66	3.61	-44.28
CC1=CC=CC(OCC(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004845270	0	32	-1.0	-48.53	299.52	3.04	-45.49
CC1=CC(C)=CC(OCC(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004845271	0	35	-1.0	-48.81	320.93	3.69	-45.12
COC1=CC=CC=C1OCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845272	0	33	-1.0	-53.47	307.36	2.12	-51.35
CSCC1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C=C1	REAL250004845277	0	32	-1.0	-48.92	312.92	3.88	-45.04
N#CCCS(=O)(=O)[N-]C(=O)COC1=CC=C(F)C=C1	REAL250004845278	0	29	-1.0	-45.25	284.53	2.42	-42.83
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)S1	REAL250004845279	0	22	-1.0	-43.02	255.02	1.54	-41.48
CC1=CC=CC(C=CC(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004845280	0	32	-1.0	-47.62	300.53	3.75	-43.87
CC1=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C(C)N1C(C)C	REAL250004845281	0	38	-1.0	-53.91	323.19	3.61	-50.30
CC(=O)N1CCC(C(=O)[N-]S(=O)(=O)CCC#N)CC1	REAL250004845282	0	35	-1.0	-50.15	305.67	0.91	-49.24
CC1=CC=CC2=NC(C(=O)[N-]S(=O)(=O)CCC#N)=CN21	REAL250004845283	0	31	-1.0	-57.31	296.13	2.81	-54.50
CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845284	0	31	-1.0	-45.65	285.94	3.06	-42.59
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(NC(N)=O)=C1	REAL250004845285	0	31	-1.0	-64.03	295.84	-1.92	-65.95
N#CCCS(=O)(=O)[N-]C(=O)CN1C=CC=CC1=O	REAL250004845286	0	28	-1.0	-54.71	273.37	1.19	-53.52
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=C1	REAL250004845287	0	32	-1.0	-50.31	292.38	3.89	-46.42
CC1=NOC(C)=C1CCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845288	0	33	-1.0	-43.22	307.73	2.14	-41.08
COCC1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C=C1	REAL250004845289	0	32	-1.0	-48.89	301.86	1.72	-47.17
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)C=C1	REAL250004845290	0	29	-1.0	-50.28	281.30	-1.22	-51.50
N#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C2CCCC2=C1	REAL250004845291	0	35	-1.0	-47.03	314.71	4.48	-42.55
N#CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1F	REAL250004845292	0	31	-1.0	-47.27	296.16	3.41	-43.86
N#CCCS(=O)(=O)[N-]C(=O)C1CCCC2=CC=CC=C21	REAL250004845294	0	35	-1.0	-46.29	303.21	4.78	-41.51
CC(C)OC1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C=C1	REAL250004845295	0	35	-1.0	-47.25	315.99	2.86	-44.39
N#CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2O1	REAL250004845296	0	28	-1.0	-49.45	276.30	2.27	-47.18
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCCCC2=C1	REAL250004845297	0	35	-1.0	-49.96	309.53	4.48	-45.48
CC(CC(=O)[N-]S(=O)(=O)CCC#N)C1=CC=CC=C1	REAL250004845298	0	34	-1.0	-44.01	304.04	3.78	-40.23
N#CCCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCCC2)S1	REAL250004845299	0	32	-1.0	-48.91	301.62	3.54	-45.37
N#CCCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCC2)S1	REAL250004845300	0	29	-1.0	-49.02	283.89	2.93	-46.09
CC1=C(C(=O)[N-]S(=O)(=O)CCC#N)OC2=CC=CC=C12	REAL250004845301	0	31	-1.0	-50.21	294.05	2.91	-47.30
COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C=C1	REAL250004845302	0	31	-1.0	-45.19	301.59	2.66	-42.53
CCOC1=CC=C(CC(=O)[N-]S(=O)(=O)CCC#N)C=C1	REAL250004845303	0	35	-1.0	-45.38	320.57	2.79	-42.59
N#CCCS(=O)(=O)[N-]C(=O)CN1CCCS1(=O)=O	REAL250004845305	0	30	-1.0	-56.96	291.79	-2.61	-59.57
CCSCCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845306	0	28	-1.0	-42.33	275.39	1.71	-40.62
N#CCCS(=O)(=O)[N-]C(=O)CC1=CN2C=CC=CC2=N1	REAL250004845307	0	31	-1.0	-59.27	295.30	3.17	-56.10
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)O1	REAL250004845308	0	28	-1.0	-48.81	272.64	1.50	-47.31
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(N)=O)=C1	REAL250004845309	0	29	-1.0	-59.05	281.32	-1.22	-60.27
CN1CCC(C(=O)[N-]S(=O)(=O)CCC#N)CC1=O	REAL250004845310	0	32	-1.0	-45.59	287.90	0.13	-45.46
C=CCOC1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C=C1	REAL250004845311	0	33	-1.0	-47.03	310.99	2.82	-44.21
C=CCOC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845312	0	33	-1.0	-54.82	308.90	3.89	-50.93
CN1C=C(C(=O)[N-]S(=O)(=O)CCC#N)C=CC1=O	REAL250004845313	0	28	-1.0	-43.69	271.63	0.76	-42.93
COCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845314	0	32	-1.0	-47.03	294.69	1.85	-45.18
CCC1=C(C(=O)[N-]S(=O)(=O)CCC#N)C=NN1C	REAL250004845315	0	31	-1.0	-48.75	289.10	0.86	-47.89
CCCC1=C(C(=O)[N-]S(=O)(=O)CCC#N)C=NN1C	REAL250004845316	0	34	-1.0	-49.13	310.58	1.64	-47.49
CCN1N=C(C(C)C)C=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845317	0	37	-1.0	-45.78	329.79	2.86	-42.92
CCC1=NNC(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004845318	0	28	-1.0	-43.63	271.33	-0.39	-44.02
N#CCCS(=O)(=O)[N-]C(=O)CCC1CCCO1	REAL250004845319	0	32	-1.0	-46.09	287.10	0.68	-45.41
N#CCCS(=O)(=O)[N-]C(=O)CN1C=C([N+](=O)[O-])C=N1	REAL250004845320	0	27	-1.0	-46.23	279.58	0.73	-45.50
CC(F)(F)CCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845321	0	27	-1.0	-42.55	263.30	1.27	-41.28
N#CCCS(=O)(=O)[N-]C(=O)COC1CCCCC1	REAL250004845322	0	35	-1.0	-47.42	305.65	2.47	-44.95
N#CCCS(=O)(=O)[N-]C(=O)CCOCC(F)(F)F	REAL250004845323	0	28	-1.0	-41.08	284.28	0.09	-40.99
N#CCCS(=O)(=O)[N-]C(=O)CCOCC1CCCO1	REAL250004845324	0	36	-1.0	-45.59	321.79	0.08	-45.51
COC(=O)N(C)CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845325	0	29	-1.0	-50.38	279.40	-0.41	-50.79
CC(=O)C1=CC=C(CC(=O)[N-]S(=O)(=O)CCC#N)C=C1	REAL250004845326	0	33	-1.0	-47.14	309.71	2.97	-44.17
CC1=NC(C)=C(CC(=O)[N-]S(=O)(=O)CCC#N)C(=O)N1	REAL250004845327	0	33	-1.0	-57.45	308.08	-0.20	-57.65
CN1C=C(C(=O)[N-]S(=O)(=O)CCC#N)C(=O)NC1=O	REAL250004845328	0	28	-1.0	-48.84	275.03	-1.64	-50.48
N#CCCS(=O)(=O)[N-]C(=O)C1=NOC2=C1CCCC2	REAL250004845329	0	31	-1.0	-51.74	285.47	1.84	-49.90
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])N1	REAL250004845330	0	25	-1.0	-39.53	263.76	1.21	-38.32
CN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845331	0	29	-1.0	-45.34	281.77	0.73	-44.61
CC(C)(C)C1=NNC(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004845332	0	34	-1.0	-44.05	310.22	0.75	-43.30
N#CCCS(=O)(=O)[N-]C(=O)CC1=NN2C=CC=NC2=N1	REAL250004845333	0	29	-1.0	-62.50	286.41	2.48	-60.02
CC1=NN(C(C)CC(=O)[N-]S(=O)(=O)CCC#N)C(C)=C1	REAL250004845334	0	37	-1.0	-43.64	329.79	2.23	-41.41
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C=C1	REAL250004845335	0	28	-1.0	-48.94	268.22	2.66	-46.28
N#CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C=C1	REAL250004845336	0	31	-1.0	-50.21	292.91	4.25	-45.96
COC1=CC=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C1OC	REAL250004845337	0	33	-1.0	-53.05	305.20	2.14	-50.91
COC1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C(OC)=C1	REAL250004845338	0	33	-1.0	-52.74	303.52	1.70	-51.04
CCOC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845339	0	32	-1.0	-54.34	296.00	3.30	-51.04
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C1C	REAL250004845340	0	31	-1.0	-48.22	279.69	3.15	-45.07
N#CCCS(=O)(=O)[N-]C(=O)CC1=CSC=C1	REAL250004845341	0	25	-1.0	-43.84	259.18	1.51	-42.33
CCCCC(CC)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845342	0	36	-1.0	-43.79	306.70	3.70	-40.09
COC1=CC=CC=C1C=CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845343	0	33	-1.0	-52.31	307.48	2.45	-49.86
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(CC#N)=C1	REAL250004845344	0	29	-1.0	-53.46	289.02	3.16	-50.30
CC1=CC(C(=O)[N-]S(=O)(=O)CCC#N)=NN1C(C)(C)C	REAL250004845345	0	37	-1.0	-56.56	322.36	1.89	-54.67
N#CCCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CCC1	REAL250004845346	0	35	-1.0	-46.37	306.56	4.64	-41.73
N#CCCS(=O)(=O)[N-]C(=O)C1COC2=CC=CC=C2C1	REAL250004845347	0	33	-1.0	-43.83	300.09	2.41	-41.42
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CC=CC=C21	REAL250004845348	0	31	-1.0	-52.40	288.27	4.20	-48.20
CCC(C(=O)[N-]S(=O)(=O)CCC#N)C1=CC=CC=C1	REAL250004845349	0	34	-1.0	-45.96	305.69	3.76	-42.20
CC1=C(C(=O)[N-]S(=O)(=O)CCC#N)C=NN1C(C)(C)C	REAL250004845350	0	37	-1.0	-48.94	319.60	1.90	-47.04
CCOC(=O)NCCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845351	0	32	-1.0	-47.32	302.68	-1.76	-49.08
N#CCCS(=O)(=O)[N-]C(=O)CCSC1=CC=CC=C1	REAL250004845352	0	32	-1.0	-43.90	309.39	3.83	-40.07
CC(NC(=O)C1=CC=CO1)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845353	0	32	-1.0	-45.71	308.33	-0.76	-46.47
CCCOC1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C=C1	REAL250004845354	0	35	-1.0	-46.86	319.58	3.04	-43.82
COCCSCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845355	0	29	-1.0	-44.47	287.39	-0.02	-44.49
N#CCCS(=O)(=O)[N-]C(=O)COC1=CC=CC(C#N)=C1	REAL250004845356	0	30	-1.0	-48.32	298.96	2.75	-45.57
N#CCCS(=O)(=O)[N-]C(=O)CCCC1CCCCC1	REAL250004845357	0	40	-1.0	-44.24	332.87	4.32	-39.92
CCC(OC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845358	0	35	-1.0	-49.24	310.87	3.57	-45.67
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C1[N+](=O)[O-]	REAL250004845359	0	30	-1.0	-59.21	293.74	4.39	-54.82
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845360	0	26	-1.0	-41.17	253.21	0.58	-40.59
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845361	0	29	-1.0	-40.85	272.01	1.27	-39.58
CC(C)C1=NC=NC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845362	0	32	-1.0	-42.43	296.16	1.83	-40.60
N#CCCS(=O)(=O)[N-]C(=O)CCCOC1=CC=CC=C1	REAL250004845363	0	35	-1.0	-46.73	320.56	2.96	-43.77
N#CCCS(=O)(=O)[N-]C(=O)C1CC2CCCC(C1)C2=O	REAL250004845364	0	37	-1.0	-46.33	308.39	2.61	-43.72
CCCC(C(=O)[N-]S(=O)(=O)CCC#N)C1=CC=CC=C1	REAL250004845365	0	37	-1.0	-45.98	327.18	4.54	-41.44
CC(=O)NCCCCCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845366	0	37	-1.0	-49.23	334.47	0.27	-48.96
N#CCCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CC1	REAL250004845367	0	32	-1.0	-46.25	290.32	4.40	-41.85
CC1=C(C)C(C(=O)[N-]S(=O)(=O)CCC#N)=C(C)O1	REAL250004845368	0	31	-1.0	-50.47	294.57	2.13	-48.34
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)N1C	REAL250004845369	0	29	-1.0	-49.99	271.05	2.34	-47.65
CN1C=C([N+](=O)[O-])C=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845370	0	28	-1.0	-47.20	281.05	2.58	-44.62
CN1C(C(=O)[N-]S(=O)(=O)CCC#N)=CC=C1[N+](=O)[O-]	REAL250004845371	0	28	-1.0	-39.77	276.61	3.29	-36.48
COCC1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)O1	REAL250004845372	0	29	-1.0	-49.58	284.84	-0.23	-49.81
CSC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845374	0	29	-1.0	-50.75	282.54	2.94	-47.81
COC1=CC(CC(=O)[N-]S(=O)(=O)CCC#N)=CC=C1C	REAL250004845375	0	35	-1.0	-46.31	318.78	2.61	-43.70
N#CCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(C#N)C=C1	REAL250004845376	0	32	-1.0	-43.39	311.45	3.77	-39.62
CC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845377	0	28	-1.0	-44.80	269.27	2.67	-42.13
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2OCCC2=C1	REAL250004845378	0	30	-1.0	-48.13	282.71	1.83	-46.30
N#CCCS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1	REAL250004845379	0	29	-1.0	-43.89	279.81	0.38	-43.51
CC(CC(=O)[N-]S(=O)(=O)CCC#N)CC(C)(C)C	REAL250004845380	0	39	-1.0	-43.84	315.13	3.10	-40.74
CC1=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C(C)N1C	REAL250004845381	0	32	-1.0	-53.93	291.20	2.45	-51.48
N#CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CO1	REAL250004845382	0	28	-1.0	-44.36	271.35	1.49	-42.87
COC1=CC=C(OC)C(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004845383	0	33	-1.0	-54.41	303.59	1.67	-52.74
N#CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CS1	REAL250004845384	0	28	-1.0	-43.66	280.82	2.47	-41.19
CC(C)CC1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C=C1	REAL250004845385	0	37	-1.0	-48.35	327.94	4.67	-43.68
CSC1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C=C1	REAL250004845386	0	29	-1.0	-46.85	286.87	2.99	-43.86
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845387	0	27	-1.0	-44.23	267.95	0.75	-43.48
N#CCCS(=O)(=O)[N-]C(=O)COCC1=CC=CC=C1	REAL250004845388	0	32	-1.0	-48.68	303.67	2.85	-45.83
CC(OCC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845389	0	35	-1.0	-49.28	323.65	3.60	-45.68
N#CCCS(=O)(=O)[N-]C(=O)COC1CCCC1	REAL250004845390	0	32	-1.0	-47.55	288.70	1.86	-45.69
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845391	0	31	-1.0	-43.21	288.71	-1.08	-44.29
CC1=NN(C)C(Cl)=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845392	0	28	-1.0	-46.89	289.02	0.56	-46.33
N#CCCS(=O)(=O)[N-]C(=O)CCN1C=CC=N1	REAL250004845393	0	28	-1.0	-44.15	271.59	0.55	-43.60
N#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C2OCCC2=C1	REAL250004845394	0	33	-1.0	-46.70	305.09	2.40	-44.30
CN(CC(=O)[N-]S(=O)(=O)CCC#N)S(C)(=O)=O	REAL250004845395	0	29	-1.0	-41.93	283.56	-2.92	-44.85
N#CCCS(=O)(=O)[N-]C(=O)CCCNC(=O)C1CC1	REAL250004845396	0	35	-1.0	-46.34	322.30	0.29	-46.05
CC(C)SCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845397	0	28	-1.0	-45.66	271.98	1.54	-44.12
CCCOC1=CC=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004845398	0	35	-1.0	-50.75	319.65	3.01	-47.74
CCCCSCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845399	0	31	-1.0	-45.17	296.71	2.49	-42.68
N#CCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1F	REAL250004845400	0	25	-1.0	-48.35	257.78	2.11	-46.24
N#CCCS(=O)(=O)[N-]C(=O)C1C2CC3CC(C2)CC1C3	REAL250004845401	0	39	-1.0	-46.91	305.79	3.67	-43.24
CC1=CC(OCC(=O)[N-]S(=O)(=O)CCC#N)=NO1	REAL250004845402	0	28	-1.0	-49.72	277.94	-0.69	-50.41
CON=CC1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C=C1	REAL250004845403	0	32	-1.0	-48.20	310.26	2.10	-46.10
COC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845404	0	29	-1.0	-50.71	280.55	2.45	-48.26
N#CCCS(=O)(=O)[N-]C(=O)CCN1C=CC=CC1=O	REAL250004845405	0	31	-1.0	-53.05	294.40	1.64	-51.41
N#CCCS(=O)(=O)[N-]C(=O)CCCCNC(N)=O	REAL250004845406	0	33	-1.0	-51.86	305.91	-3.31	-55.17
CC(C)(C)SCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845407	0	31	-1.0	-46.11	288.58	2.02	-44.09
CC(NC(=O)C1=COC=C1)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845408	0	32	-1.0	-45.37	307.49	-0.80	-46.17
CC1=NOC(C)=C1CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845409	0	30	-1.0	-45.16	286.32	1.34	-43.82
CC(C)(C)C(=O)NCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845410	0	34	-1.0	-42.64	306.59	-0.68	-43.32
CCC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845411	0	30	-1.0	-44.59	289.40	1.49	-43.10
N#CCCS(=O)(=O)[N-]C(=O)C1CC(=O)N(C2CC2)C1	REAL250004845412	0	33	-1.0	-47.61	298.28	1.10	-46.51
CCSC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845413	0	32	-1.0	-51.01	304.00	3.79	-47.22
CC(SC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845414	0	32	-1.0	-47.27	310.91	3.75	-43.52
CC1=NOC(C(C)C)=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845415	0	33	-1.0	-44.92	309.64	2.12	-42.80
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CNN=C21	REAL250004845416	0	28	-1.0	-64.81	273.46	0.77	-64.04
N#CCCS(=O)(=O)[N-]C(=O)C1=C2NN=CC2=CC=C1	REAL250004845416	1	28	-1.0	-51.71	271.24	0.76	-50.95
N#CCCS(=O)(=O)[N-]C(=O)C1CC1(Cl)Cl	REAL250004845417	0	22	-1.0	-41.16	252.70	1.39	-39.77
CSCC1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)O1	REAL250004845418	0	29	-1.0	-49.45	295.85	1.94	-47.51
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)S1	REAL250004845419	0	28	-1.0	-47.65	281.32	2.50	-45.15
COC1=CC=C(C)C=C1CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845420	0	35	-1.0	-49.69	318.97	2.58	-47.11
CCN1C(C)=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C1C	REAL250004845421	0	35	-1.0	-53.80	312.95	3.33	-50.47
COC1=CC=C(C)C=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845422	0	32	-1.0	-54.14	295.54	3.05	-51.09
N#CCCS(=O)(=O)[N-]C(=O)CC1CCS(=O)(=O)C1	REAL250004845423	0	31	-1.0	-46.34	290.97	-1.83	-48.17
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004845424	0	27	-1.0	-57.80	271.03	3.44	-54.36
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004845425	0	27	-1.0	-48.51	275.01	2.65	-45.86
CCCCCCCCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845426	0	39	-1.0	-44.03	338.18	4.26	-39.77
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C([N+](=O)[O-])=C1	REAL250004845427	0	29	-1.0	-49.65	287.34	0.73	-48.92
COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845428	0	29	-1.0	-54.02	274.15	2.38	-51.64
CCCCCCCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845429	0	36	-1.0	-43.88	316.68	3.48	-40.40
N#CCCS(=O)(=O)[N-]C(=O)C12CC3CC(CC(C3)C1)C2	REAL250004845430	0	39	-1.0	-48.11	311.37	3.79	-44.32
CCCCCCCCCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845431	0	42	-1.0	-44.05	359.68	5.04	-39.01
CC(C)(C(=O)[N-]S(=O)(=O)CCC#N)C1=CC=CC=C1	REAL250004845432	0	34	-1.0	-46.63	301.81	3.48	-43.15
COC(C(=O)[N-]S(=O)(=O)CCC#N)C1=CC=CC=C1	REAL250004845433	0	32	-1.0	-48.52	301.53	2.61	-45.91
N#CCCS(=O)(=O)[N-]C(=O)CCCC1=CC=CC=C1	REAL250004845434	0	34	-1.0	-45.67	312.09	4.16	-41.51
CN1N=C(C(C)(C)C)C=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845435	0	37	-1.0	-45.79	328.01	2.60	-43.19
COC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004845436	0	31	-1.0	-53.05	301.60	2.65	-50.40
CC(C)C1=NNC(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004845437	0	31	-1.0	-43.80	290.17	0.15	-43.65
N#CCCS(=O)(=O)[N-]C(=O)COC1=CC=C(C#N)C=C1	REAL250004845438	0	30	-1.0	-45.82	298.94	2.77	-43.05
CCC1=CC=CC=C1OCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845439	0	35	-1.0	-48.62	319.81	3.82	-44.80
N#CCCS(=O)(=O)[N-]C(=O)C1=CN2C=CC=CC2=N1	REAL250004845440	0	28	-1.0	-56.98	275.55	2.31	-54.67
COC1=CC=CC(OCC(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004845441	0	33	-1.0	-50.37	307.61	1.66	-48.71
CCCSCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845442	0	28	-1.0	-45.28	275.21	1.71	-43.57
CC(C)OC1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C=N1	REAL250004845443	0	34	-1.0	-44.18	315.91	0.54	-43.64
COC1=CC(C(=O)[N-]S(=O)(=O)CCC#N)=CC=N1	REAL250004845444	0	28	-1.0	-46.59	274.18	-1.30	-47.89
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(Cl)=C1	REAL250004845445	0	24	-1.0	-43.30	258.85	0.64	-42.66
N#CCCS(=O)(=O)[N-]C(=O)C1=CNC(C(N)=O)=C1	REAL250004845446	0	27	-1.0	-58.13	270.35	-3.51	-61.64
N#CCCS(=O)(=O)[N-]C(=O)CN1C=CC([N+](=O)[O-])=N1	REAL250004845447	0	27	-1.0	-53.76	279.86	1.69	-52.07
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCO2	REAL250004845448	0	28	-1.0	-53.77	272.18	1.24	-52.53
N#CCCS(=O)(=O)[N-]C(=O)C=C(C1CC1)C1CC1	REAL250004845449	0	33	-1.0	-45.97	289.55	3.45	-42.52
N#CCCS(=O)(=O)[N-]C(=O)CCN1C=C(Cl)C=N1	REAL250004845450	0	28	-1.0	-41.74	288.66	1.05	-40.69
CC(=CC(=O)[N-]S(=O)(=O)CCC#N)C1=CC=CC=C1	REAL250004845451	0	32	-1.0	-45.81	299.15	3.83	-41.98
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004845452	0	28	-1.0	-45.42	267.69	0.72	-44.70
CCOC1=CC=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004845453	0	32	-1.0	-51.06	298.16	2.21	-48.85
CN1C=C(CCC(=O)[N-]S(=O)(=O)CCC#N)C=N1	REAL250004845454	0	31	-1.0	-46.53	293.41	1.16	-45.37
N#CCCS(=O)(=O)[N-]C(=O)C1=C(Cl)N=CS1	REAL250004845455	0	21	-1.0	-46.38	246.91	-0.53	-46.91
CC(C)(C)CC(=O)NCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845456	0	37	-1.0	-41.43	321.35	-0.04	-41.47
N#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C2OCOC2=C1	REAL250004845457	0	31	-1.0	-46.49	295.26	1.23	-45.26
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CCC#N)SC=C1	REAL250004845458	0	31	-1.0	-47.37	294.61	2.82	-44.55
COC1=CC=CC(C(C)C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004845459	0	35	-1.0	-46.36	315.63	2.38	-43.98
CCCCSC(C)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845460	0	34	-1.0	-46.07	315.16	3.06	-43.01
CNC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C=N1	REAL250004845549	0	31	-1.0	-44.18	300.66	-1.47	-45.65
CC(C)(C(=O)[N-]S(=O)(=O)CCC#N)C1=CC=C(F)C=C1	REAL250004845550	0	34	-1.0	-43.81	308.21	3.54	-40.27
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C=C1Cl	REAL250004845551	0	28	-1.0	-45.79	282.24	3.08	-42.71
CN1C=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C1=O	REAL250004845552	0	28	-1.0	-63.51	269.78	1.12	-62.39
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(F)F)=C1	REAL250004845553	0	28	-1.0	-54.05	280.97	2.92	-51.13
CCC(CC(=O)[N-]S(=O)(=O)CCC#N)C1=CC=CC=C1	REAL250004845554	0	37	-1.0	-44.34	324.40	4.42	-39.92
N#CCCS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C21	REAL250004845555	0	32	-1.0	-45.99	291.51	3.64	-42.35
COC(=O)NCCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845556	0	29	-1.0	-47.58	280.82	-2.69	-50.27
CC(=O)N1CCCC(C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004845557	0	35	-1.0	-51.99	305.84	0.88	-51.11
N#CCCS(=O)(=O)[N-]C(=O)CN1N=CC2=CC=CC=C21	REAL250004845558	0	31	-1.0	-51.96	297.88	2.18	-49.78
CC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845559	0	34	-1.0	-44.76	305.96	3.85	-40.91
COC(=O)N(C)CCCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845560	0	35	-1.0	-51.01	322.24	0.70	-50.31
COC(=O)NCCCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845561	0	32	-1.0	-45.15	302.32	-1.90	-47.05
CSC1=C(C(=O)[N-]S(=O)(=O)CCC#N)SC=C1	REAL250004845562	0	26	-1.0	-50.74	275.27	1.90	-48.84
N#CCCS(=O)(=O)[N-]C(=O)CC1=CCCCC1	REAL250004845563	0	32	-1.0	-45.05	285.08	2.79	-42.26
CC(C)(C)CCCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845564	0	36	-1.0	-44.21	307.41	2.82	-41.39
COC(=O)CSCCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845565	0	31	-1.0	-44.71	309.17	1.74	-42.97
CCC(CC(=O)[N-]S(=O)(=O)CCC#N)C(C)C	REAL250004845566	0	36	-1.0	-44.07	297.39	2.54	-41.53
N#CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)S1	REAL250004845567	0	28	-1.0	-46.69	286.08	1.46	-45.23
CN1N=NC2=CC(C(=O)[N-]S(=O)(=O)CCC#N)=CC=C21	REAL250004845568	0	30	-1.0	-50.45	290.75	0.45	-50.00
COC(C)(C(=O)[N-]S(=O)(=O)CCC#N)C1=CC=CC=C1	REAL250004845569	0	35	-1.0	-47.91	309.77	1.92	-45.99
CC1=CC(C(=O)[N-]S(=O)(=O)CCC#N)=CC=C1F	REAL250004845570	0	28	-1.0	-44.13	273.50	2.69	-41.44
COC1=C(C(=O)[N-]S(=O)(=O)CCC#N)C(C)=NN1C	REAL250004845571	0	32	-1.0	-51.08	306.42	-0.99	-52.07
N#CCCS(=O)(=O)[N-]C(=O)COCC1CCCO1	REAL250004845572	0	33	-1.0	-52.11	300.84	0.28	-51.83
N#CCCS(=O)(=O)[N-]C(=O)C1=COC2=CC=CC=C12	REAL250004845573	0	28	-1.0	-51.76	274.93	2.23	-49.53
N#CCCS(=O)(=O)[N-]C(=O)C1COC2=CC=CC=C21	REAL250004845574	0	30	-1.0	-45.61	281.02	1.54	-44.07
COC(=O)N[C@H](C(=O)[N-]S(=O)(=O)CCC#N)C(C)C	REAL250004845575	0	35	-1.0	-41.54	313.02	-0.40	-41.94
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C=C1C	REAL250004845576	0	35	-1.0	-48.08	318.13	2.97	-45.11
N#CCCS(=O)(=O)[N-]C(=O)C=CC1CCOCC1	REAL250004845577	0	33	-1.0	-46.67	297.24	1.09	-45.58
CS(=O)(=O)CCCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845578	0	30	-1.0	-57.99	294.32	-2.09	-60.08
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845579	0	28	-1.0	-49.04	269.35	0.25	-48.79
CSC1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)O1	REAL250004845580	0	26	-1.0	-46.52	272.61	1.07	-45.45
CC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845581	0	34	-1.0	-44.90	306.96	3.83	-41.07
CCN1C=C(C(=O)[N-]S(=O)(=O)CCC#N)C=N1	REAL250004845582	0	28	-1.0	-47.86	272.75	0.55	-47.31
COC1=NC=C(C(=O)[N-]S(=O)(=O)CCC#N)C=N1	REAL250004845583	0	27	-1.0	-42.10	268.83	-3.33	-45.43
N#CCCS(=O)(=O)[N-]C(=O)CCCN1C=CC=CC1=O	REAL250004845584	0	34	-1.0	-55.95	315.90	2.45	-53.50
N#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)N=C1	REAL250004845585	0	27	-1.0	-43.08	280.91	1.21	-41.87
N#CCCS(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=C1	REAL250004845586	0	27	-1.0	-42.86	267.82	3.27	-39.59
CNC(=O)C1(C(=O)[N-]S(=O)(=O)CCC#N)CCC1	REAL250004845587	0	32	-1.0	-44.99	289.81	-0.43	-45.42
CC1CCCCC1OCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845588	0	38	-1.0	-48.61	323.38	3.22	-45.39
CC(C)NC(=O)CCCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845589	0	37	-1.0	-54.86	332.41	0.33	-54.53
N#CCCS(=O)(=O)[N-]C(=O)CC1CCOCC1	REAL250004845590	0	32	-1.0	-43.45	280.10	0.42	-43.03
CCC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845591	0	37	-1.0	-47.59	325.84	4.42	-43.17
COC(=O)NC(C(=O)[N-]S(=O)(=O)CCC#N)C(C)C	REAL250004845592	0	35	-1.0	-41.30	307.57	-0.69	-41.99
N#CCCS(=O)(=O)[N-]C(=O)CCC1=CSC=N1	REAL250004845593	0	27	-1.0	-46.24	274.89	0.40	-45.84
CC1=NN=C2C=CC(C(=O)[N-]S(=O)(=O)CCC#N)=CN12	REAL250004845594	0	30	-1.0	-43.28	289.68	3.10	-40.18
CSCC(C)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845595	0	28	-1.0	-42.43	272.33	1.38	-41.05
CC(C(=O)[N-]S(=O)(=O)CCC#N)C1=CC=CC=C1F	REAL250004845596	0	31	-1.0	-45.85	291.16	3.10	-42.75
N#CCCS(=O)(=O)[N-]C(=O)C1=NC=CC2=CC=CC=C21	REAL250004845597	0	30	-1.0	-53.30	283.52	2.27	-51.03
CCNC(=O)CCCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845598	0	34	-1.0	-54.57	311.78	-0.47	-55.04
COC1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C(C)=C1	REAL250004845599	0	32	-1.0	-46.58	292.24	1.92	-44.66
N#CCCS(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=CC=C1	REAL250004845600	0	33	-1.0	-45.32	310.82	3.20	-42.12
N#CCCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C21	REAL250004845601	0	29	-1.0	-46.81	274.25	3.12	-43.69
CC1CCCC(C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004845602	0	34	-1.0	-45.52	292.24	2.73	-42.79
CC1=CC=C([N+](=O)[O-])C(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004845603	0	30	-1.0	-57.07	292.51	4.12	-52.95
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CCC#N)N=CO1	REAL250004845604	0	30	-1.0	-50.18	283.55	-1.41	-51.59
CC1=NN(C)C=C1CCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845605	0	34	-1.0	-46.74	314.12	1.71	-45.03
CC(CC(=O)[N-]S(=O)(=O)CCC#N)C1=CC=CC(F)=C1	REAL250004845606	0	34	-1.0	-43.66	310.44	3.84	-39.82
CC1=NC(CCC(=O)[N-]S(=O)(=O)CCC#N)=CS1	REAL250004845607	0	30	-1.0	-46.53	296.84	1.10	-45.43
CC(=CC(=O)[N-]S(=O)(=O)CCC#N)C1=CC=CC=C1C	REAL250004845608	0	35	-1.0	-46.03	316.67	4.39	-41.64
N#CCCS(=O)(=O)[N-]C(=O)COC1CCOCC1	REAL250004845609	0	33	-1.0	-48.20	296.86	0.08	-48.12
CCCCC(CC)CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845610	0	39	-1.0	-44.51	326.65	3.73	-40.78
N#CCCS(=O)(=O)[N-]C(=O)CC1CCC2=CC=CC=C21	REAL250004845611	0	35	-1.0	-44.92	310.64	4.31	-40.61
CC1CCCC(OCC(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004845612	0	38	-1.0	-48.71	324.43	3.17	-45.54
CC1=CC=CC=C1C(C)CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845613	0	37	-1.0	-44.05	321.49	4.31	-39.74
N#CCCS(=O)(=O)[N-]C(=O)C1CSC2=CC=CC=C21	REAL250004845614	0	30	-1.0	-46.66	291.89	3.35	-43.31
N#CCCS(=O)(=O)[N-]C(=O)C1CCSCC1	REAL250004845615	0	29	-1.0	-42.80	270.75	1.88	-40.92
CC(C)N1C=CC(C(=O)[N-]S(=O)(=O)CCC#N)=N1	REAL250004845616	0	31	-1.0	-54.47	290.67	1.01	-53.46
CC(CC1CCCCC1)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845617	0	40	-1.0	-44.90	328.14	4.04	-40.86
CC1CCC(CC(=O)[N-]S(=O)(=O)CCC#N)CC1	REAL250004845618	0	37	-1.0	-44.60	302.84	3.21	-41.39
CC1=NOC(COCC(=O)[N-]S(=O)(=O)CCC#N)=N1	REAL250004845619	0	30	-1.0	-50.80	295.25	-1.55	-52.35
CC(CC1CCCC1)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845620	0	37	-1.0	-45.21	311.71	3.46	-41.75
CCC(CC1CCCC1)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845621	0	40	-1.0	-44.52	327.56	4.78	-39.74
N#CCCS(=O)(=O)[N-]C(=O)CCC1CCCCO1	REAL250004845622	0	35	-1.0	-45.53	305.20	1.50	-44.03
CCC(OC1CCCC1)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845623	0	38	-1.0	-48.96	323.47	3.16	-45.80
CC(OC1CCCCC1)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845624	0	38	-1.0	-48.40	326.36	3.18	-45.22
CCC1=NC(C)=NC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845625	0	32	-1.0	-41.78	293.83	1.22	-40.56
CCCCCCC(CC)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845626	0	42	-1.0	-44.64	351.41	4.70	-39.94
CC(OC1CCCC1)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845627	0	35	-1.0	-48.40	309.40	2.57	-45.83
COC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)CCC#N)C=C1	REAL250004845628	0	35	-1.0	-46.35	315.60	2.38	-43.97
CC1=NC=C(C(=O)[N-]S(=O)(=O)CCC#N)C(C(C)C)=N1	REAL250004845629	0	35	-1.0	-42.42	313.98	2.01	-40.41
N#CCCS(=O)(=O)[N-]C(=O)C1CC2CCC1O2	REAL250004845630	0	30	-1.0	-42.41	262.60	-0.12	-42.53
COC1=C(C(=O)[N-]S(=O)(=O)CCC#N)SC(C)=C1	REAL250004845631	0	29	-1.0	-55.43	288.03	1.91	-53.52
N#CCCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC(F)=C2)CC1	REAL250004845633	0	32	-1.0	-43.87	296.74	4.47	-39.40
CCC1=C(C(=O)[N-]S(=O)(=O)CCC#N)N=NN1CC	REAL250004845634	0	33	-1.0	-50.88	306.03	0.25	-50.63
CC(C(=O)[N-]S(=O)(=O)CCC#N)C1=CC=CC(F)=C1	REAL250004845635	0	31	-1.0	-42.98	292.54	3.16	-39.82
CC1=C(C(=O)[N-]S(=O)(=O)CCC#N)N=NN1C	REAL250004845636	0	27	-1.0	-50.54	261.84	-1.36	-51.90
CC(C(=O)[N-]S(=O)(=O)CCC#N)C1=CC=CS1	REAL250004845637	0	28	-1.0	-44.67	278.07	2.30	-42.37
N#CCCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2F)CC1	REAL250004845638	0	32	-1.0	-50.31	305.33	3.92	-46.39
N#CCCS(=O)(=O)[N-]C(=O)C1=CC2=C(C=CO2)S1	REAL250004845639	0	25	-1.0	-48.73	265.51	1.24	-47.49
CC(CC1=CC=CC=C1F)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845640	0	34	-1.0	-48.18	313.70	3.89	-44.29
CC1=CC=CC(C(C)C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004845641	0	34	-1.0	-46.23	307.55	3.75	-42.48
CC(C(=O)[N-]S(=O)(=O)CCC#N)C1=CSC=C1	REAL250004845642	0	28	-1.0	-44.38	277.18	2.12	-42.26
CSC(C(=O)[N-]S(=O)(=O)CCC#N)C1=CC=CC=C1	REAL250004845643	0	32	-1.0	-48.19	308.97	3.54	-44.65
CCOC1=CC(C(=O)[N-]S(=O)(=O)CCC#N)=CC=N1	REAL250004845644	0	31	-1.0	-46.68	296.03	-0.37	-47.05
CCC1=C(C(=O)[N-]S(=O)(=O)CCC#N)N=CO1	REAL250004845645	0	27	-1.0	-49.82	263.54	-2.03	-51.85
CCCCSCCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845646	0	34	-1.0	-42.06	318.38	3.29	-38.77
CC(C)(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845647	0	37	-1.0	-45.22	322.19	4.18	-41.04
N#CCCS(=O)(=O)[N-]C(=O)C=CC1CCCCC1	REAL250004845648	0	35	-1.0	-46.07	306.30	3.49	-42.58
CSCCCCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845649	0	31	-1.0	-43.43	296.92	2.37	-41.06
CC1=NOC(C)=C1CC(C)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845650	0	36	-1.0	-42.84	319.12	2.40	-40.44
CN1C=CC2=C(C(=O)[N-]S(=O)(=O)CCC#N)C=CC=C21	REAL250004845651	0	32	-1.0	-57.31	298.33	3.71	-53.60
CCCNC(=O)CCCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845652	0	37	-1.0	-54.61	333.28	0.29	-54.32
CC(=O)C1=CSC(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004845653	0	27	-1.0	-55.61	282.15	1.42	-54.19
CC1=NC(C(=O)[N-]S(=O)(=O)CCC#N)=C2C=CC=CN12	REAL250004845654	0	31	-1.0	-62.75	294.80	2.93	-59.82
CCN1C=C(C(=O)[N-]S(=O)(=O)CCC#N)C(C(C)C)=N1	REAL250004845655	0	37	-1.0	-49.80	332.35	2.42	-47.38
N#CCCS(=O)(=O)[N-]C(=O)CCCOC1=CC=CN=C1	REAL250004845656	0	34	-1.0	-47.04	315.44	1.18	-45.86
CC1CCC(C(=O)[N-]S(=O)(=O)CCC#N)CC1	REAL250004845657	0	34	-1.0	-45.10	285.71	2.54	-42.56
N#CCCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=C1	REAL250004845658	0	28	-1.0	-54.80	273.70	1.65	-53.15
CC(C)CCN1C=C(C(=O)[N-]S(=O)(=O)CCC#N)N=N1	REAL250004845659	0	36	-1.0	-48.56	328.30	1.10	-47.46
N#CCCS(=O)(=O)[N-]C(=O)C1CCCCCCC1	REAL250004845660	0	37	-1.0	-45.76	292.72	3.01	-42.75
CC(C(=O)[N-]S(=O)(=O)CCC#N)C1=CC=CO1	REAL250004845661	0	28	-1.0	-47.70	270.04	1.78	-45.92
CC1=CC(F)=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004845662	0	28	-1.0	-45.66	274.63	2.72	-42.94
CC1CCC(CCC(=O)[N-]S(=O)(=O)CCC#N)O1	REAL250004845663	0	35	-1.0	-46.12	308.56	1.41	-44.71
CCCC1=NC=C(C(=O)[N-]S(=O)(=O)CCC#N)S1	REAL250004845664	0	30	-1.0	-45.85	297.88	1.31	-44.54
CCCCCCC(C)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845665	0	39	-1.0	-44.53	333.85	3.99	-40.54
N#CCCS(=O)(=O)[N-]C(=O)C1=CN=C2C=CSC2=C1	REAL250004845666	0	27	-1.0	-46.47	278.48	1.43	-45.04
N#CCCS(=O)(=O)[N-]C(=O)CCC1CCOCC1	REAL250004845667	0	35	-1.0	-44.93	302.52	1.16	-43.77
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)CCC#N)O1	REAL250004845668	0	31	-1.0	-48.94	291.92	2.59	-46.35
N#CCCS(=O)(=O)[N-]C(=O)CCCC1CCCC1	REAL250004845669	0	37	-1.0	-44.18	317.29	3.76	-40.42
CN1N=C(C(=O)[N-]S(=O)(=O)CCC#N)C=C1C1CC1	REAL250004845670	0	32	-1.0	-55.51	300.97	1.63	-53.88
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845671	0	27	-1.0	-45.48	258.02	0.84	-44.64
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1Cl	REAL250004845672	0	25	-1.0	-47.53	265.20	2.51	-45.02
CCCCCC(C)CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845673	0	39	-1.0	-43.35	330.13	3.90	-39.45
CC(C(=O)[N-]S(=O)(=O)CCC#N)C1CCCC1	REAL250004845674	0	34	-1.0	-45.27	291.08	2.73	-42.54
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C(F)=C1	REAL250004845675	0	28	-1.0	-52.53	272.77	2.72	-49.81
CC1=CSC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845676	0	25	-1.0	-46.98	254.87	1.49	-45.49
CC(C)C(C(=O)[N-]S(=O)(=O)CCC#N)C1=CC=CC=C1	REAL250004845677	0	37	-1.0	-45.05	320.63	4.93	-40.12
N#CCCS(=O)(=O)[N-]C(=O)CC1=CC(F)=CC=C1F	REAL250004845678	0	28	-1.0	-45.09	281.06	2.67	-42.42
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)S1	REAL250004845679	0	23	-1.0	-41.95	259.62	1.49	-40.46
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)CCC#N)O1	REAL250004845680	0	28	-1.0	-49.39	269.04	1.36	-48.03
CC(C)(OC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845681	0	35	-1.0	-46.71	306.40	3.17	-43.54
N#CCCS(=O)(=O)[N-]C(=O)C1=CN(CC(N)=O)N=N1	REAL250004845682	0	28	-1.0	-60.47	283.25	-4.76	-65.23
C#CCOC1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C=C1	REAL250004845683	0	31	-1.0	-48.71	303.86	2.78	-45.93
C=CCOCCCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845684	0	32	-1.0	-45.92	299.11	0.96	-44.96
N#CCCS(=O)(=O)[N-]C(=O)C1CC1C1CCCCC1	REAL250004845685	0	38	-1.0	-46.51	323.17	4.25	-42.26
CC(C)CC(=O)NCCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845686	0	37	-1.0	-50.58	328.51	0.07	-50.51
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CN=CC=C21	REAL250004845687	0	30	-1.0	-51.71	282.61	2.41	-49.30
N#CCCS(=O)(=O)[N-]C(=O)CCC(F)(F)F	REAL250004845688	0	24	-1.0	-39.48	248.82	0.75	-38.73
N#CCCS(=O)(=O)[N-]C(=O)CC1CCCCCC1	REAL250004845689	0	37	-1.0	-44.37	300.76	3.20	-41.17
CC(C(=O)[N-]S(=O)(=O)CCC#N)C1=CN(C)N=C1	REAL250004845690	0	31	-1.0	-49.12	290.96	0.91	-48.21
CCCCCC(C)(C)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845691	0	39	-1.0	-45.53	328.33	3.61	-41.92
N#CCCS(=O)(=O)[N-]C(=O)CCC1=COC=C1	REAL250004845692	0	28	-1.0	-45.15	271.33	1.33	-43.82
CC(C)CC(C)(C)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845693	0	36	-1.0	-43.82	297.83	2.58	-41.24
N#CCCS(=O)(=O)[N-]C(=O)CCC1CCCOC1	REAL250004845694	0	35	-1.0	-43.92	302.44	1.17	-42.75
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845695	0	27	-1.0	-50.55	258.69	0.71	-49.84
CN1N=CC2=CC(C(=O)[N-]S(=O)(=O)CCC#N)=CN=C21	REAL250004845696	0	30	-1.0	-45.33	291.29	1.12	-44.21
N#CCCS(=O)(=O)[N-]C(=O)CCOC1CCOCC1	REAL250004845697	0	36	-1.0	-43.01	317.81	-0.10	-43.11
CC1(C)C(C(=O)[N-]S(=O)(=O)CCC#N)C1(C)C	REAL250004845698	0	34	-1.0	-45.28	291.40	3.18	-42.10
CC1=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C(F)C=C1F	REAL250004845699	0	28	-1.0	-46.69	278.04	2.74	-43.95
CC1=NOC(C(F)F)=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845700	0	27	-1.0	-47.23	281.16	1.02	-46.21
N#CCCS(=O)(=O)[N-]C(=O)CCC1CCOC1	REAL250004845701	0	32	-1.0	-43.84	285.88	0.40	-43.44
N#CCCS(=O)(=O)[N-]C(=O)C1=CC(C#N)=CS1	REAL250004845702	0	23	-1.0	-45.28	258.94	1.31	-43.97
CC(C)C1=NN(C)C(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004845703	0	34	-1.0	-45.55	307.95	2.01	-43.54
CC(C)C1=CC(C(=O)[N-]S(=O)(=O)CCC#N)=NN1C	REAL250004845704	0	34	-1.0	-55.18	310.10	1.37	-53.81
COC1=CSC(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004845705	0	26	-1.0	-47.33	268.50	0.24	-47.09
CC(=O)N1CCC(C)(C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004845706	0	35	-1.0	-48.23	309.95	0.58	-47.65
CC(C)CCCCCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845707	0	39	-1.0	-43.85	334.24	3.98	-39.87
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)CCC#N)O1	REAL250004845708	0	31	-1.0	-44.82	293.25	2.31	-42.51
COC1=CC=CC(C(=O)[N-]S(=O)(=O)CCC#N)=N1	REAL250004845709	0	28	-1.0	-49.06	274.84	-1.39	-50.45
N#CCCS(=O)(=O)[N-]C(=O)COC1CCOC1	REAL250004845710	0	30	-1.0	-50.06	279.22	-0.74	-50.80
N#CCCS(=O)(=O)[N-]C(=O)C1CC12CCCC2	REAL250004845711	0	32	-1.0	-46.86	284.99	2.80	-44.06
N#CCCS(=O)(=O)[N-]C(=O)C1CC(F)(F)C1	REAL250004845712	0	25	-1.0	-40.59	249.16	1.04	-39.55
CN1N=C2CCCCC2=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845713	0	35	-1.0	-47.27	306.99	2.54	-44.73
COCCC1(C(=O)[N-]S(=O)(=O)CCC#N)CCCC1	REAL250004845714	0	38	-1.0	-44.81	319.63	2.31	-42.50
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845715	0	36	-1.0	-46.38	295.71	2.23	-44.15
COCCC1(C(=O)[N-]S(=O)(=O)CCC#N)CCC1	REAL250004845716	0	35	-1.0	-46.31	305.99	0.98	-45.33
CCC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C=C1	REAL250004845717	0	37	-1.0	-48.07	325.42	4.55	-43.52
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1F	REAL250004845718	0	25	-1.0	-50.77	267.55	2.53	-48.24
CCC1=NOC(CC)=C1CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845719	0	36	-1.0	-45.51	328.13	2.85	-42.66
N#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=C1F	REAL250004845720	0	28	-1.0	-44.21	281.06	2.68	-41.53
N#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C(F)=C1	REAL250004845721	0	28	-1.0	-42.31	281.91	2.69	-39.62
N#CCCS(=O)(=O)[N-]C(=O)CC1=C(F)C=CC=C1F	REAL250004845722	0	28	-1.0	-49.19	279.83	2.62	-46.57
N#CCCS(=O)(=O)[N-]C(=O)C1CC1CC1=CC=CC=C1	REAL250004845723	0	35	-1.0	-47.75	322.38	4.83	-42.92
N#CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(F)=C1F	REAL250004845724	0	28	-1.0	-48.23	280.95	2.67	-45.56
CC(C)CC(C)OCCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845725	0	40	-1.0	-43.01	344.50	2.51	-40.50
N#CCCS(=O)(=O)[N-]C(=O)CC1CCCCO1	REAL250004845726	0	32	-1.0	-47.88	283.31	1.43	-46.45
CCN(CC)C(=O)CCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845727	0	37	-1.0	-45.85	328.34	1.78	-44.07
COC1=CC(C(=O)[N-]S(=O)(=O)CCC#N)=CC=C1F	REAL250004845728	0	29	-1.0	-44.33	282.51	1.35	-42.98
CC1=CC(Cl)=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004845729	0	28	-1.0	-45.67	284.95	3.15	-42.52
N#CCCS(=O)(=O)[N-]C(=O)CCSC1=CC=CC=N1	REAL250004845730	0	31	-1.0	-48.84	307.47	2.25	-46.59
N#CCCS(=O)(=O)[N-]C(=O)C1=NN(C2CCCC2)C=C1	REAL250004845731	0	35	-1.0	-53.53	313.43	2.29	-51.24
CC(C)CC1(C(=O)[N-]S(=O)(=O)CCC#N)CCCC1	REAL250004845732	0	40	-1.0	-44.91	319.77	3.77	-41.14
CCCCCC(C(=O)[N-]S(=O)(=O)CCC#N)C(C)C	REAL250004845733	0	42	-1.0	-44.01	343.90	4.82	-39.19
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C1CCCC1	REAL250004845734	0	35	-1.0	-45.52	310.96	3.09	-42.43
CC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845735	0	31	-1.0	-45.26	287.47	1.76	-43.50
N#CCCS(=O)(=O)[N-]C(=O)CC1=CC=CN=C1	REAL250004845736	0	27	-1.0	-45.38	264.03	0.79	-44.59
CCOCCC1(C(=O)[N-]S(=O)(=O)CCC#N)CCC1	REAL250004845737	0	38	-1.0	-46.59	327.82	1.95	-44.64
CC1(C)CCC(C(=O)[N-]S(=O)(=O)CCC#N)CC1	REAL250004845738	0	37	-1.0	-45.27	305.34	3.02	-42.25
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845739	0	31	-1.0	-46.97	281.38	3.31	-43.66
N#CCCS(=O)(=O)[N-]C(=O)C1CCNC(=O)C1	REAL250004845740	0	29	-1.0	-45.10	268.27	-1.86	-46.96
CCC(CC)N1N=CC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845741	0	37	-1.0	-45.36	326.48	3.26	-42.10
CC1=NOC(CCC(=O)[N-]S(=O)(=O)CCC#N)=N1	REAL250004845742	0	29	-1.0	-41.99	282.17	-1.03	-43.02
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845743	0	27	-1.0	-45.69	258.06	0.79	-44.90
CC(C)OC1=CN=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004845744	0	34	-1.0	-44.69	311.29	1.05	-43.64
COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)O1	REAL250004845745	0	28	-1.0	-44.15	286.20	0.71	-43.44
CC1=CC(F)=C(C(=O)[N-]S(=O)(=O)CCC#N)C=C1F	REAL250004845746	0	28	-1.0	-48.11	278.05	2.75	-45.36
CCC(CC)N1C=CC(C(=O)[N-]S(=O)(=O)CCC#N)=N1	REAL250004845747	0	37	-1.0	-54.43	327.80	2.36	-52.07
CC(C)OC1=CC(C(=O)[N-]S(=O)(=O)CCC#N)=CC=N1	REAL250004845748	0	34	-1.0	-47.16	316.16	0.56	-46.60
CNC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)CCC#N)=N1	REAL250004845749	0	31	-1.0	-46.91	301.54	-1.60	-48.51
CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)CCC#N)=N1	REAL250004845750	0	33	-1.0	-51.95	302.77	1.92	-50.03
CCCN1N=C(C)C(C(=O)[N-]S(=O)(=O)CCC#N)=C1C	REAL250004845751	0	37	-1.0	-49.95	335.37	2.27	-47.68
N#CCCS(=O)(=O)[N-]C(=O)C1=CN=CC(F)=C1	REAL250004845752	0	24	-1.0	-42.28	248.21	0.27	-42.01
CCCC1(C(=O)[N-]S(=O)(=O)CCC#N)CCC1	REAL250004845753	0	34	-1.0	-47.00	293.80	2.68	-44.32
CC1=CN=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004845754	0	27	-1.0	-46.59	263.24	0.85	-45.74
CC(SC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845755	0	31	-1.0	-48.43	302.63	2.41	-46.02
CC1=CC(C(=O)[N-]S(=O)(=O)CCC#N)=CC=C1Cl	REAL250004845756	0	28	-1.0	-44.47	282.24	3.08	-41.39
CC1CCC(CC(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004845757	0	34	-1.0	-44.33	292.51	2.81	-41.52
CC1CCC(=CC(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004845758	0	32	-1.0	-46.76	284.50	2.79	-43.97
N#CCCS(=O)(=O)[N-]C(=O)CNC(=O)C1=CC=CC=C1	REAL250004845759	0	32	-1.0	-44.41	303.55	0.38	-44.03
N#CCCS(=O)(=O)[N-]C(=O)CCC1=NN=CN1	REAL250004845760	0	27	-1.0	-48.21	264.59	0.78	-47.43
N#CCCS(=O)(=O)[N-]C(=O)CCC1=NNC=N1	REAL250004845760	1	27	-1.0	-49.83	265.21	0.39	-49.44
N#CCCS(=O)(=O)[N-]C(=O)CC1CCSCC1	REAL250004845761	0	32	-1.0	-42.52	288.90	2.50	-40.02
CCOC(CC(=O)[N-]S(=O)(=O)CCC#N)C(C)C	REAL250004845762	0	37	-1.0	-46.38	318.33	2.27	-44.11
N#CCCS(=O)(=O)[N-]C(=O)CN1C=C(C2CC2)N=N1	REAL250004845763	0	31	-1.0	-52.49	295.15	0.79	-51.70
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004845764	0	28	-1.0	-49.95	272.26	1.38	-48.57
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845765	0	30	-1.0	-42.47	280.99	0.91	-41.56
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845766	0	32	-1.0	-43.56	293.38	3.10	-40.46
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2SC=CC2=C1	REAL250004845767	0	28	-1.0	-47.19	283.68	3.35	-43.84
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)S1	REAL250004845768	0	29	-1.0	-47.88	289.67	3.23	-44.65
N#CCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC(Cl)=C1	REAL250004845769	0	25	-1.0	-41.61	269.96	2.56	-39.05
CCC1CCC(C(=O)[N-]S(=O)(=O)CCC#N)O1	REAL250004845770	0	32	-1.0	-49.60	287.42	1.62	-47.98
CCC1(C(=O)[N-]S(=O)(=O)CCC#N)CCCC1	REAL250004845771	0	34	-1.0	-44.78	284.85	3.28	-41.50
CC(C)CC1(C(=O)[N-]S(=O)(=O)CCC#N)CCC1	REAL250004845772	0	37	-1.0	-46.08	305.52	3.31	-42.77
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C1F	REAL250004845773	0	28	-1.0	-53.60	271.68	2.67	-50.93
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845774	0	30	-1.0	-50.22	276.66	1.40	-48.82
N#CCCS(=O)(=O)[N-]C(=O)C(C1CC1)C1CC1	REAL250004845775	0	32	-1.0	-44.76	291.02	3.17	-41.59
CCN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845776	0	32	-1.0	-45.41	303.51	1.60	-43.81
CC1=C(C(=O)[N-]S(=O)(=O)CCC#N)C=NN1CC(C)C	REAL250004845777	0	37	-1.0	-47.96	329.26	2.57	-45.39
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)N=C1	REAL250004845778	0	27	-1.0	-51.23	264.10	0.74	-50.49
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CCC#N)O1	REAL250004845779	0	28	-1.0	-47.54	271.88	1.52	-46.02
N#CCCS(=O)(=O)[N-]C(=O)CSCC(F)(F)F	REAL250004845780	0	25	-1.0	-44.46	272.63	1.34	-43.12
CCCC(C(=O)[N-]S(=O)(=O)CCC#N)C(C)C	REAL250004845781	0	36	-1.0	-43.58	301.89	3.47	-40.11
CC1=CC(C(=O)[N-]S(=O)(=O)CCC#N)=CC(C)=C1F	REAL250004845782	0	31	-1.0	-44.66	293.79	3.32	-41.34
CC(C)N1C=CC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845783	0	32	-1.0	-49.51	291.42	3.33	-46.18
CC1=CC=C(Cl)C=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845784	0	28	-1.0	-44.52	279.58	3.12	-41.40
CCOC1=NC=CC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845785	0	31	-1.0	-52.75	293.69	0.71	-52.04
COC1=NC=CC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845786	0	28	-1.0	-52.35	271.83	-0.21	-52.56
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C=N1	REAL250004845787	0	31	-1.0	-43.92	295.77	-0.36	-44.28
CC(C)[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CCC#N)CC1	REAL250004845788	0	40	-1.0	-45.02	327.27	3.85	-41.17
CN(CC(=O)[N-]S(=O)(=O)CCC#N)C(=O)C1CC1	REAL250004845789	0	32	-1.0	-52.69	297.06	1.19	-51.50
CCCC(CCC)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845790	0	36	-1.0	-43.86	306.71	3.69	-40.17
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C1Cl	REAL250004845791	0	28	-1.0	-49.05	278.07	3.03	-46.02
CC1(CC(=O)[N-]S(=O)(=O)CCC#N)CCCCC1	REAL250004845792	0	37	-1.0	-43.06	296.97	3.00	-40.06
CN1C=NC2=CC(C(=O)[N-]S(=O)(=O)CCC#N)=CC=C21	REAL250004845793	0	31	-1.0	-57.11	295.13	3.32	-53.79
N#CCCS(=O)(=O)[N-]C(=O)C1SCCS1	REAL250004845794	0	24	-1.0	-46.96	254.09	1.30	-45.66
CC(C(=O)[N-]S(=O)(=O)CCC#N)C1CCOCC1	REAL250004845795	0	35	-1.0	-43.84	296.59	0.88	-42.96
CN(CC(=O)[N-]S(=O)(=O)CCC#N)CC1=CC=CC=C1	REAL250004845796	0	36	-1.0	-45.27	319.90	1.62	-43.65
C=CC(CC(=O)[N-]S(=O)(=O)CCC#N)C1=CC=CC=C1	REAL250004845797	0	35	-1.0	-43.54	318.52	4.36	-39.18
CC1=CC=C(F)C(C(=O)[N-]S(=O)(=O)CCC#N)=C1F	REAL250004845798	0	28	-1.0	-58.83	281.29	-0.10	-58.93
N#CCCS(=O)(=O)[N-]C(=O)C1CSCCS1	REAL250004845799	0	27	-1.0	-45.01	272.91	1.63	-43.38
CCOC(=O)C1(C(=O)[N-]S(=O)(=O)CCC#N)CC1	REAL250004845800	0	31	-1.0	-44.44	294.10	2.23	-42.21
CN1C=C(C(=O)[N-]S(=O)(=O)CCC#N)C(C(C)(C)C)=N1	REAL250004845801	0	37	-1.0	-46.27	320.38	1.97	-44.30
CSC(C)CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845802	0	28	-1.0	-45.97	269.74	1.37	-44.60
CCN(CC(=O)[N-]S(=O)(=O)CCC#N)C1=CC=CC=C1	REAL250004845803	0	36	-1.0	-46.28	321.82	3.75	-42.53
CC1=CN2C(C(=O)[N-]S(=O)(=O)CCC#N)=CN=C2C=C1	REAL250004845804	0	31	-1.0	-52.17	292.60	3.23	-48.94
CN1C=C(C(=O)[N-]S(=O)(=O)CCC#N)C(C(F)F)=N1	REAL250004845805	0	28	-1.0	-53.57	281.07	0.47	-53.10
COCCC1(C(=O)[N-]S(=O)(=O)CCC#N)CC1	REAL250004845806	0	32	-1.0	-45.98	295.75	0.63	-45.35
CCCN1C=C(C(=O)[N-]S(=O)(=O)CCC#N)N=N1	REAL250004845807	0	30	-1.0	-49.08	289.26	-0.19	-49.27
N#CCCS(=O)(=O)[N-]C(=O)C1OCCC2=CC=CC=C21	REAL250004845808	0	33	-1.0	-50.17	296.03	3.45	-46.72
CC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845809	0	28	-1.0	-42.53	269.24	2.67	-39.86
CC(C)OC1=CC=CC(C(=O)[N-]S(=O)(=O)CCC#N)=N1	REAL250004845810	0	34	-1.0	-48.99	316.83	0.45	-48.54
CCC(SC)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845811	0	28	-1.0	-43.10	271.62	1.32	-41.78
N#CCCS(=O)(=O)[N-]C(=O)C1CCCC2=C1C=CS2	REAL250004845812	0	32	-1.0	-45.18	295.52	3.75	-41.43
CC(C)C1=NC=C(C(=O)[N-]S(=O)(=O)CCC#N)S1	REAL250004845813	0	30	-1.0	-46.29	297.14	1.14	-45.15
CC1(OCC(=O)[N-]S(=O)(=O)CCC#N)CCC1	REAL250004845814	0	32	-1.0	-48.31	286.37	1.61	-46.70
CCCCN1N=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C1C	REAL250004845815	0	37	-1.0	-47.71	331.55	2.54	-45.17
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)O1	REAL250004845816	0	26	-1.0	-44.19	267.87	-3.25	-47.44
CC1=C2NC(C(=O)[N-]S(=O)(=O)CCC#N)=CC2=CC=C1	REAL250004845817	0	32	-1.0	-47.39	301.30	2.37	-45.02
CCC(=O)N1CCC(C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004845818	0	35	-1.0	-51.10	313.25	0.94	-50.16
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C=N1	REAL250004845819	0	33	-1.0	-46.03	301.90	2.03	-44.00
CC1=C(C2CC2C(=O)[N-]S(=O)(=O)CCC#N)SC=C1	REAL250004845820	0	32	-1.0	-45.58	308.88	3.67	-41.91
CC1(C)CCC(CC(=O)[N-]S(=O)(=O)CCC#N)CC1	REAL250004845821	0	40	-1.0	-44.61	323.00	3.70	-40.91
CC1=CC(Cl)=CC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845822	0	28	-1.0	-42.66	279.56	3.13	-39.53
CC(CCC(=O)[N-]S(=O)(=O)CCC#N)C1=CC=CC=C1	REAL250004845823	0	37	-1.0	-45.54	326.37	4.51	-41.03
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OC(=O)N2	REAL250004845824	0	28	-1.0	-59.01	278.10	-0.03	-59.04
CN(C)C1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C(F)=C1	REAL250004845825	0	33	-1.0	-53.91	303.54	2.46	-51.45
CCOC(=O)NCCCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845826	0	35	-1.0	-45.12	324.18	-0.97	-46.09
CC1(C)CCCCC1CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845827	0	40	-1.0	-44.93	315.74	3.44	-41.49
N#CCCS(=O)(=O)[N-]C(=O)CC1CSCCS1	REAL250004845828	0	30	-1.0	-45.21	291.60	2.41	-42.80
N#CCCS(=O)(=O)[N-]C(=O)C1=C2CCCCN2N=C1	REAL250004845829	0	32	-1.0	-49.65	290.26	1.29	-48.36
CC1=NC(C(=O)[N-]S(=O)(=O)CCC#N)=C(C)S1	REAL250004845830	0	27	-1.0	-50.55	271.51	0.27	-50.28
CCC1=C(C(=O)[N-]S(=O)(=O)CCC#N)SC=N1	REAL250004845831	0	27	-1.0	-45.41	271.46	0.34	-45.07
CCCC1CC(C(=O)[N-]S(=O)(=O)CCC#N)CCO1	REAL250004845832	0	38	-1.0	-44.37	319.77	1.95	-42.42
N#CCCS(=O)(=O)[N-]C(=O)CCCC1=CSC=C1	REAL250004845833	0	31	-1.0	-44.87	302.08	3.08	-41.79
CC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004845834	0	30	-1.0	-58.42	288.06	2.40	-56.02
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C=C1	REAL250004845835	0	30	-1.0	-47.71	287.33	2.39	-45.32
CCC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C=C1	REAL250004845836	0	33	-1.0	-49.26	309.86	3.27	-45.99
CC(=O)CCCCCCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845837	0	38	-1.0	-47.95	339.77	3.39	-44.56
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C(F)=C1	REAL250004845838	0	30	-1.0	-49.82	294.07	2.53	-47.29
N#CCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)C2	REAL250004845839	0	32	-1.0	-47.26	277.71	2.39	-44.87
CC1=CC=NC=C1C=CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845840	0	31	-1.0	-47.32	291.85	1.84	-45.48
CN1C=C([N+](=O)[O-])C(C(=O)[N-]S(=O)(=O)CCC#N)=N1	REAL250004845841	0	27	-1.0	-60.16	274.46	1.05	-59.11
COC(=O)C1=CN=C(C(=O)[N-]S(=O)(=O)CCC#N)C=N1	REAL250004845842	0	29	-1.0	-42.80	293.26	-1.15	-43.95
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(C2CC2)=C1	REAL250004845843	0	31	-1.0	-46.20	291.75	2.24	-43.96
CO[C@@H](C(=O)[N-]S(=O)(=O)CCC#N)C1=CC=CC=C1	REAL250004845844	0	32	-1.0	-49.09	301.34	2.63	-46.46
N#CCCS(=O)(=O)[N-]C(=O)C1(CC2=CC=CC=C2)CC1	REAL250004845845	0	35	-1.0	-44.88	302.75	5.22	-39.66
N#CCCS(=O)(=O)[N-]C(=O)C1CCCCS1	REAL250004845846	0	29	-1.0	-47.37	272.12	1.88	-45.49
CC(=O)N[C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845847	0	37	-1.0	-54.53	320.62	1.25	-53.28
CCC(C)CCCCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845848	0	39	-1.0	-43.90	330.98	3.86	-40.04
CN(CC(=O)[N-]S(=O)(=O)CCC#N)C1CCSC1	REAL250004845849	0	34	-1.0	-43.18	303.70	0.31	-42.87
C[N@H+](CC(=O)[N-]S(=O)(=O)CCC#N)C1CCSC1	REAL250004845849	1	35	0.0	-39.80	305.49	2.51	-37.29
C[N@@H+](CC(=O)[N-]S(=O)(=O)CCC#N)C1CCSC1	REAL250004845849	1	35	0.0	-40.68	304.11	2.50	-38.18
CC1=NOC(C2CC2)=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845850	0	31	-1.0	-45.59	299.62	2.33	-43.26
COCCCOCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845852	0	32	-1.0	-48.57	298.93	-0.32	-48.89
CCCCCC(CC)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845853	0	39	-1.0	-44.76	329.76	3.90	-40.86
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=N1	REAL250004845855	0	24	-1.0	-48.47	259.53	0.51	-47.96
CC1CC(C(=O)[N-]S(=O)(=O)CCC#N)CCC1=O	REAL250004845856	0	33	-1.0	-44.44	290.32	1.69	-42.75
N#CCCS(=O)(=O)[N-]C(=O)C1=NN(C(F)F)C=C1	REAL250004845857	0	25	-1.0	-48.24	263.99	-0.15	-48.39
C=CCCOCCCCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845858	0	38	-1.0	-43.81	342.02	2.54	-41.27
CCC(C)N1N=C(C(=O)[N-]S(=O)(=O)CCC#N)C=C1C	REAL250004845859	0	37	-1.0	-55.72	330.43	2.33	-53.39
N#CCCS(=O)(=O)[N-]C(=O)C(F)CC1=CC=CC=C1	REAL250004845860	0	31	-1.0	-44.60	297.08	3.39	-41.21
COCCCC(C)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845861	0	34	-1.0	-44.12	303.01	0.72	-43.40
CC1=C(C(=O)[N-]S(=O)(=O)CCC#N)C=CC2=C[NH+]=CN21	REAL250004845862	0	32	0.0	-58.37	297.09	4.04	-54.33
CC1=C(C(=O)[N-]S(=O)(=O)CCC#N)C=CC2=CN=CN21	REAL250004845862	1	31	-1.0	-43.69	287.71	3.68	-40.01
CN1N=NN=C1SCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845863	0	27	-1.0	-42.59	282.42	-0.83	-43.42
N#CCCS(=O)(=O)[N-]C(=O)CN1CCC2=CC=CC=C21	REAL250004845864	0	34	-1.0	-47.19	307.23	2.04	-45.15
CN(CC(=O)[N-]S(=O)(=O)CCC#N)C1=CC=CC=C1	REAL250004845865	0	33	-1.0	-46.33	300.01	2.82	-43.51
CSC1=CC(C(=O)[N-]S(=O)(=O)CCC#N)=CC=N1	REAL250004845866	0	28	-1.0	-46.31	285.47	1.37	-44.94
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C=C1CC	REAL250004845867	0	37	-1.0	-49.80	323.72	4.54	-45.26
CC1=CC(C)=CC(CCC(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004845868	0	37	-1.0	-45.09	333.40	4.70	-40.39
COC1=NC(C)=CC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845869	0	31	-1.0	-52.64	293.43	0.41	-52.23
CC1=CC(C(=O)[N-]S(=O)(=O)CCC#N)=CC(=O)N1	REAL250004845870	0	28	-1.0	-52.92	272.97	-0.52	-53.44
CC(C)(C(=O)[N-]S(=O)(=O)CCC#N)C1=CC=CN=C1	REAL250004845871	0	33	-1.0	-44.99	296.91	1.69	-43.30
CCCC(CCC)CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845872	0	39	-1.0	-44.62	322.85	3.58	-41.04
N#CCCS(=O)(=O)[N-]C(=O)CCCC(F)(F)F	REAL250004845873	0	27	-1.0	-44.28	270.31	1.52	-42.76
CCCC(=CC(=O)[N-]S(=O)(=O)CCC#N)CCC	REAL250004845874	0	37	-1.0	-44.87	320.92	3.85	-41.02
N#CCCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CN=C2C=C1	REAL250004845875	0	29	-1.0	-51.11	282.86	0.43	-50.68
CC1CC(=O)CCC1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845876	0	33	-1.0	-45.56	293.00	1.74	-43.82
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2N=S=NC2=C1	REAL250004845877	0	26	-1.0	-46.25	270.94	0.33	-45.92
N#CCCS(=O)(=O)[N-]C(=O)C=C1CCSCC1	REAL250004845878	0	30	-1.0	-43.50	280.06	2.26	-41.24
CSC(C)CCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845879	0	31	-1.0	-45.37	291.66	2.13	-43.24
COC1=C(C)C=C(C(=O)[N-]S(=O)(=O)CCC#N)C=C1C	REAL250004845880	0	35	-1.0	-47.76	320.32	2.89	-44.87
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)CCC#N)C(=O)N1	REAL250004845881	0	31	-1.0	-61.00	287.21	0.46	-60.54
CC1=NC=C(C(=O)[N-]S(=O)(=O)CCC#N)C(C)=N1	REAL250004845882	0	29	-1.0	-41.95	275.03	0.54	-41.41
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CCC#N)O1	REAL250004845883	0	27	-1.0	-46.78	263.90	-2.09	-48.87
CN1C=NN(CC(=O)[N-]S(=O)(=O)CCC#N)C1=O	REAL250004845884	0	28	-1.0	-58.14	277.80	1.04	-57.10
CC1=CC=CC(C)=C1CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845885	0	34	-1.0	-46.13	303.28	3.61	-42.52
C=CCOC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845887	0	32	-1.0	-57.88	304.92	1.99	-55.89
N#CCCS(=O)(=O)[N-]C(=O)C(CC#N)C1=CC=CC=C1	REAL250004845888	0	32	-1.0	-44.95	304.27	3.77	-41.18
CCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845889	0	31	-1.0	-49.15	290.84	0.97	-48.18
CC1=C(C(=O)[N-]S(=O)(=O)CCC#N)C=NN1C(C)C	REAL250004845890	0	34	-1.0	-48.41	309.16	1.69	-46.72
CC(Cl)(Cl)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845891	0	21	-1.0	-38.76	241.02	0.75	-38.01
CC1=CC(C=CC(=O)[N-]S(=O)(=O)CCC#N)=CC(C)=C1	REAL250004845892	0	35	-1.0	-47.68	321.93	4.40	-43.28
COCC(=O)N(C)CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845893	0	32	-1.0	-55.14	300.07	-0.16	-55.30
N#CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CN=C1	REAL250004845894	0	30	-1.0	-44.53	285.43	1.59	-42.94
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=NC=CC=C12	REAL250004845895	0	30	-1.0	-48.30	282.58	2.29	-46.01
N#CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CN=C2C=C1	REAL250004845896	0	30	-1.0	-48.71	287.93	2.36	-46.35
CCOC(=O)C(C)(C)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845897	0	33	-1.0	-51.29	303.13	2.49	-48.80
COC1=CC=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C1F	REAL250004845898	0	29	-1.0	-55.90	280.66	1.35	-54.55
CC1(C)CCCC(C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004845899	0	37	-1.0	-45.88	305.32	3.01	-42.87
N#CCCS(=O)(=O)[N-]C(=O)C1=CN2C(=O)NN=C2C=C1	REAL250004845900	0	28	-1.0	-46.15	279.06	0.35	-45.80
N#CCCS(=O)(=O)[N-]C(=O)CCC1=CN=CC(F)=C1	REAL250004845901	0	30	-1.0	-41.95	291.86	1.66	-40.29
N#CCCS(=O)(=O)[N-]C(=O)C1CCC2CCCCC2C1	REAL250004845902	0	41	-1.0	-45.44	333.16	4.46	-40.98
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C(F)=C1	REAL250004845903	0	25	-1.0	-42.70	269.39	2.56	-40.14
N#CCCS(=O)(=O)[N-]C(=O)C1=CC2=CN=CN2C=C1	REAL250004845904	0	28	-1.0	-48.73	274.09	3.38	-45.35
N#CCCS(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004845904	1	29	0.0	-61.83	277.51	3.88	-57.95
COC(=O)N[C@@H](C)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845905	0	29	-1.0	-41.99	279.23	-2.41	-44.40
CC(C)(C)SCCCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845906	0	37	-1.0	-45.57	331.75	3.58	-41.99
CC1=NOC(C)=C1C(C)CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845907	0	36	-1.0	-42.46	315.74	2.37	-40.09
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=CC=C21	REAL250004845908	0	30	-1.0	-47.83	282.95	2.29	-45.54
N#CCCS(=O)(=O)[N-]C(=O)C1=CN=CC2=CC=CC=C21	REAL250004845909	0	30	-1.0	-52.13	283.50	2.43	-49.70
CC(C(=O)[N-]S(=O)(=O)CCC#N)=C1CCCC1	REAL250004845910	0	32	-1.0	-47.74	282.03	2.94	-44.80
N#CCCS(=O)(=O)[N-]C(=O)CCC1=CC=NC=C1	REAL250004845911	0	30	-1.0	-43.60	285.47	1.61	-41.99
N#CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004845912	0	30	-1.0	-47.32	284.77	1.60	-45.72
CC1=CC=C2OC(C(=O)[N-]S(=O)(=O)CCC#N)=CC2=N1	REAL250004845913	0	30	-1.0	-50.24	292.75	1.07	-49.17
C=C(C)C(CC(=O)[N-]S(=O)(=O)CCC#N)OCC	REAL250004845914	0	35	-1.0	-46.22	317.10	2.29	-43.93
N#CCCS(=O)(=O)[N-]C(=O)C(C1=CC=CC=C1)C1CC1	REAL250004845915	0	35	-1.0	-46.39	318.60	4.60	-41.79
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845916	0	36	-1.0	-44.22	296.24	2.54	-41.68
CC1=C(CCC(=O)[N-]S(=O)(=O)CCC#N)C=NN1C	REAL250004845917	0	34	-1.0	-46.84	310.88	1.56	-45.28
COC1CCC(CC(=O)[N-]S(=O)(=O)CCC#N)CC1	REAL250004845918	0	38	-1.0	-45.28	319.42	1.96	-43.32
CC1CC(C(=O)[N-]S(=O)(=O)CCC#N)CCO1	REAL250004845919	0	32	-1.0	-45.25	283.59	0.49	-44.76
CC1=C(C=CC(=O)[N-]S(=O)(=O)CCC#N)C=NN1C	REAL250004845920	0	32	-1.0	-50.88	300.94	1.36	-49.52
CN1C=NC2=CC(C(=O)[N-]S(=O)(=O)CCC#N)=CN=C21	REAL250004845921	0	30	-1.0	-52.73	290.20	2.48	-50.25
CCC(C(=O)[N-]S(=O)(=O)CCC#N)C1=CC=C(F)C=C1	REAL250004845922	0	34	-1.0	-43.18	312.10	3.82	-39.36
CCC1=CC=C(C=CC(=O)[N-]S(=O)(=O)CCC#N)O1	REAL250004845923	0	32	-1.0	-48.15	305.16	2.87	-45.28
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=[N+]([O-])C=C1	REAL250004845924	0	25	-1.0	-45.72	254.24	0.59	-45.13
CCSC1=CC(C(=O)[N-]S(=O)(=O)CCC#N)=CC=N1	REAL250004845925	0	31	-1.0	-46.41	306.94	2.24	-44.17
CN(C)C1=CC(C(=O)[N-]S(=O)(=O)CCC#N)=CC=N1	REAL250004845926	0	32	-1.0	-47.90	296.68	1.71	-46.19
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2N=CNC2=N1	REAL250004845927	0	27	-1.0	-52.30	268.23	0.76	-51.54
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2N=CN=C2N1	REAL250004845927	1	27	-1.0	-41.60	267.23	0.97	-40.63
N#CCCS(=O)(=O)[N-]C(=O)C1=CC2=NNN=C2N=C1	REAL250004845928	0	26	-1.0	-43.31	261.71	-1.45	-44.76
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)S1	REAL250004845929	0	31	-1.0	-47.83	300.84	3.07	-44.76
COC(=O)C1=CN=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004845930	0	30	-1.0	-47.05	296.74	0.84	-46.21
N#CCCS(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=CN=C1	REAL250004845931	0	32	-1.0	-45.46	305.83	1.44	-44.02
CN(C)C1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)N=C1	REAL250004845932	0	32	-1.0	-52.92	295.20	0.49	-52.43
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CCC#N)N=C1C	REAL250004845933	0	32	-1.0	-49.20	292.56	-0.07	-49.27
N#CCCS(=O)(=O)[N-]C(=O)C1CC12CCOC2	REAL250004845934	0	30	-1.0	-47.75	275.68	0.19	-47.56
N#CCCS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=CC=C1	REAL250004845935	0	28	-1.0	-52.07	281.29	3.33	-48.74
N#CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC([N+](=O)[O-])=C1	REAL250004845936	0	30	-1.0	-45.85	297.42	3.24	-42.61
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)CCC#N)C=C1	REAL250004845937	0	34	-1.0	-45.29	312.09	4.01	-41.28
COC(=O)C1(C(=O)[N-]S(=O)(=O)CCC#N)CC1	REAL250004845938	0	28	-1.0	-44.46	272.25	1.30	-43.16
CC1=C(C(=O)[N-]S(=O)(=O)CCC#N)OC(C2CC2)=N1	REAL250004845939	0	31	-1.0	-46.96	295.37	-0.50	-47.46
N#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C2COCC2=C1	REAL250004845940	0	33	-1.0	-45.09	305.17	1.87	-43.22
CC(CCC(C)(C)C)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845941	0	39	-1.0	-44.89	324.59	3.34	-41.55
CN1N=NC2=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C=C21	REAL250004845942	0	30	-1.0	-45.14	289.84	0.57	-44.57
CC1(C)CC(CC(=O)[N-]S(=O)(=O)CCC#N)CCO1	REAL250004845943	0	38	-1.0	-43.45	314.85	1.57	-41.88
N#CCCS(=O)(=O)[N-]C(=O)CNC(=O)C1=CC=CO1	REAL250004845944	0	29	-1.0	-45.23	287.77	-1.61	-46.84
N#CCCS(=O)(=O)[N-]C(=O)CN1CCOCC1	REAL250004845945	0	31	-1.0	-44.14	275.67	-2.46	-46.60
CCC(C(=O)[N-]S(=O)(=O)CCC#N)[NH+](CC)CC	REAL250004845946	0	39	0.0	-33.85	310.01	2.62	-31.23
N#CCCS(=O)(=O)[N-]C(=O)C1=COC(C(N)=O)=C1	REAL250004845947	0	26	-1.0	-51.22	267.71	-3.27	-54.49
N#CCCS(=O)(=O)[N-]C(=O)C1CC2(CC(C#N)C2)C1	REAL250004845948	0	33	-1.0	-51.59	304.29	3.01	-48.58
CCC1CC(CC(=O)[N-]S(=O)(=O)CCC#N)CCO1	REAL250004845949	0	38	-1.0	-43.25	322.06	2.01	-41.24
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2C=CNC2=N1	REAL250004845950	0	28	-1.0	-54.04	273.88	1.15	-52.89
CC1(C(=O)[N-]S(=O)(=O)CCC#N)CCCCCC1	REAL250004845951	0	37	-1.0	-41.93	286.75	3.42	-38.51
N#CCCS(=O)(=O)[N-]C(=O)C1=CC(=O)NC(Cl)=C1	REAL250004845952	0	25	-1.0	-44.62	268.57	-0.70	-45.32
CC1=NSC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845953	0	24	-1.0	-41.56	248.91	0.12	-41.44
COC(=O)C1=NOC(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004845954	0	27	-1.0	-40.77	280.70	-0.08	-40.85
CCC1=CC(C(=O)[N-]S(=O)(=O)CCC#N)=NN1C	REAL250004845955	0	31	-1.0	-55.16	292.04	0.87	-54.29
N#CCCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CN=C2N=C1	REAL250004845956	0	28	-1.0	-50.20	277.99	-0.52	-50.72
CN1CCOCC1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845957	0	31	-1.0	-44.53	275.86	-2.72	-47.25
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CN2C(=O)NN=C12	REAL250004845958	0	28	-1.0	-48.78	278.41	0.48	-48.30
CC1(C(=O)[N-]S(=O)(=O)CCC#N)CCCOC1	REAL250004845959	0	32	-1.0	-47.48	277.41	0.24	-47.24
C#CCCCCCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845960	0	32	-1.0	-45.65	300.96	3.22	-42.43
CC1CC(C)CC(C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004845961	0	37	-1.0	-45.56	306.00	3.10	-42.46
CC1(C)CCC(C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004845962	0	34	-1.0	-45.44	293.42	2.61	-42.83
CCCN1C=C(C(=O)[N-]S(=O)(=O)CCC#N)C=N1	REAL250004845963	0	31	-1.0	-47.43	294.23	1.32	-46.11
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1C1CC1	REAL250004845964	0	31	-1.0	-46.87	288.80	2.48	-44.39
C[C@H](C(=O)[N-]S(=O)(=O)CCC#N)C1=CC=CC=C1	REAL250004845965	0	31	-1.0	-45.82	286.13	3.09	-42.73
C[C@@H](C(=O)[N-]S(=O)(=O)CCC#N)C1=CC=CC=C1	REAL250004845966	0	31	-1.0	-45.83	286.09	3.09	-42.74
CCC1CC(C(=O)[N-]S(=O)(=O)CCC#N)CCO1	REAL250004845967	0	35	-1.0	-45.14	304.37	1.31	-43.83
CC(C)CN1C=C(C(=O)[N-]S(=O)(=O)CCC#N)C=N1	REAL250004845968	0	34	-1.0	-47.22	309.60	2.12	-45.10
CC(C)OCCCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845969	0	34	-1.0	-45.87	306.48	1.13	-44.74
CC1=NN(C(C)(C)C)C=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845970	0	37	-1.0	-49.31	329.22	2.25	-47.06
CC(C)OC1=CN=C(C(=O)[N-]S(=O)(=O)CCC#N)C=N1	REAL250004845971	0	33	-1.0	-45.10	311.62	-1.44	-46.54
CN1C(=O)CC[C@H]1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845972	0	29	-1.0	-47.07	273.52	-0.05	-47.12
C=CCC1(C(=O)[N-]S(=O)(=O)CCC#N)CCC1	REAL250004845973	0	32	-1.0	-45.14	284.68	3.13	-42.01
N#CCCS(=O)(=O)[N-]C(=O)C1=NN2CCCOC2=C1	REAL250004845974	0	30	-1.0	-53.51	283.85	-1.29	-54.80
N#CCCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2C1	REAL250004845975	0	32	-1.0	-45.59	291.53	3.63	-41.96
COC1(CC(=O)[N-]S(=O)(=O)CCC#N)CCC1	REAL250004845976	0	32	-1.0	-47.17	282.40	0.56	-46.61
CC1OCCCC1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845977	0	32	-1.0	-42.64	279.23	0.41	-42.23
CC(=O)C(C)(C)CCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845978	0	35	-1.0	-53.49	304.90	1.77	-51.72
CC1=CSC(C(=O)[N-]S(=O)(=O)CCC#N)=C1Cl	REAL250004845979	0	25	-1.0	-47.13	271.57	2.01	-45.12
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CCC2)C=C1	REAL250004845980	0	35	-1.0	-48.16	312.53	4.58	-43.58
N#CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004845981	0	30	-1.0	-47.32	284.77	1.60	-45.72
N#CCCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CS1	REAL250004845982	0	22	-1.0	-44.53	254.88	1.43	-43.10
N#CCCS(=O)(=O)[N-]C(=O)CCC1=CC=NC=N1	REAL250004845983	0	29	-1.0	-45.14	279.75	1.40	-43.74
CCCOC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845984	0	34	-1.0	-57.49	313.52	2.20	-55.29
CC1=CN2C=CN=C(C(=O)[N-]S(=O)(=O)CCC#N)C2=N1	REAL250004845985	0	30	-1.0	-62.38	291.14	1.41	-60.97
CC1(C(=O)[N-]S(=O)(=O)CCC#N)CCCCC1	REAL250004845986	0	34	-1.0	-45.35	284.71	2.43	-42.92
N#CCCS(=O)(=O)[N-]C(=O)C1=CSC(Cl)=C1	REAL250004845987	0	22	-1.0	-45.12	255.01	1.47	-43.65
N#CCCS(=O)(=O)[N-]C(=O)CCCCC1=NNN=C1	REAL250004845988	0	33	-1.0	-46.03	307.38	0.00	-46.03
N#CCCS(=O)(=O)[N-]C(=O)CCCCC1=CNN=N1	REAL250004845988	1	33	-1.0	-50.25	307.48	0.08	-50.17
COC1CCC(C(=O)[N-]S(=O)(=O)CCC#N)CC1	REAL250004845989	0	35	-1.0	-48.22	297.27	0.94	-47.28
CCCCCC(C)(CC)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845990	0	42	-1.0	-45.86	344.27	4.08	-41.78
CCN1C=C(CC(=O)[N-]S(=O)(=O)CCC#N)C=N1	REAL250004845991	0	31	-1.0	-47.89	293.56	1.22	-46.67
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)CCC#N)C=N1	REAL250004845992	0	31	-1.0	-47.96	291.38	1.07	-46.89
N#CCCS(=O)(=O)[N-]C(=O)C1CCCC(C(N)=O)C1	REAL250004845993	0	35	-1.0	-46.77	300.57	-1.41	-48.18
CCC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845994	0	34	-1.0	-45.93	304.93	3.72	-42.21
N#CCCS(=O)(=O)[N-]C(=O)C1=NOC2=C1CCCCC2	REAL250004845995	0	34	-1.0	-51.25	298.42	2.31	-48.94
CC(=O)[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CCC#N)C1(C)C	REAL250004845996	0	36	-1.0	-52.18	302.29	2.84	-49.34
COC1=CC(C)=CC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845997	0	32	-1.0	-54.15	295.54	3.05	-51.10
N#CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CN1	REAL250004845998	0	27	-1.0	-48.50	264.24	0.98	-47.52
N#CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC(F)=C2O1	REAL250004845999	0	28	-1.0	-50.24	282.72	2.33	-47.91
CC(=O)N1CC(C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004846000	0	29	-1.0	-45.73	276.01	-0.68	-46.41
COCCN1N=CC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846001	0	32	-1.0	-43.79	301.21	0.05	-43.74
C=CC(C)(CCOC)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846002	0	35	-1.0	-47.27	305.88	1.13	-46.14
CC[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CCC#N)CC1	REAL250004846003	0	37	-1.0	-45.01	310.41	3.39	-41.62
CC(C)C1(C)CC1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846004	0	34	-1.0	-45.43	288.08	2.61	-42.82
COCCN1C=CC(C(=O)[N-]S(=O)(=O)CCC#N)=N1	REAL250004846005	0	32	-1.0	-53.17	305.65	-0.44	-53.61
COC1=CC(C(=O)[N-]S(=O)(=O)CCC#N)=NN1C	REAL250004846006	0	29	-1.0	-52.64	274.41	-2.01	-54.65
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846007	0	28	-1.0	-44.90	267.56	1.00	-43.90
CN1N=C([N+](=O)[O-])C=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846008	0	27	-1.0	-39.97	276.24	1.83	-38.14
N#CCCS(=O)(=O)[N-]C(=O)C1=CCCCCC1	REAL250004846009	0	32	-1.0	-48.03	277.78	2.79	-45.24
N#CCCS(=O)(=O)[N-]C(=O)CCN1C=CN=N1	REAL250004846010	0	27	-1.0	-43.96	265.39	-0.68	-44.64
CCCCN1C=C(C(=O)[N-]S(=O)(=O)CCC#N)C(C)=N1	REAL250004846011	0	37	-1.0	-48.47	333.85	2.65	-45.82
CN1N=C2C=CC=CC2=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846012	0	31	-1.0	-48.82	290.76	2.38	-46.44
CN1CCC(C(=O)[N-]S(=O)(=O)CCC#N)C1=O	REAL250004846013	0	29	-1.0	-51.65	271.18	-0.45	-52.10
COC1(C(=O)[N-]S(=O)(=O)CCC#N)CCCCC1	REAL250004846014	0	35	-1.0	-45.09	295.74	1.16	-43.93
CC1(C)CCCC1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846015	0	34	-1.0	-45.78	287.90	2.45	-43.33
CC(=O)CC(C)(C)CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004846016	0	35	-1.0	-49.33	297.79	1.98	-47.35
N#CCCS(=O)(=O)[N-]C(=O)C1=C2C=NC=CN2N=C1	REAL250004846017	0	27	-1.0	-48.99	268.68	-0.18	-49.17
CC1=C(C(=O)[N-]S(=O)(=O)CCC#N)OC(CC2CC2)=N1	REAL250004846018	0	34	-1.0	-46.27	317.01	0.22	-46.05
CCOC1CC(CC(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004846019	0	35	-1.0	-48.20	312.32	1.60	-46.60
N#CCCS(=O)(=O)[N-]C(=O)C1=NNC2=C1CCCCC2	REAL250004846020	0	35	-1.0	-53.92	302.17	1.12	-52.80
N#CCCS(=O)(=O)[N-]C(=O)C1=C2CCCCCC2=NN1	REAL250004846020	1	35	-1.0	-45.47	302.20	1.11	-44.36
CCC[N@@H+]1CCCCC1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846021	0	40	0.0	-37.56	317.80	3.04	-34.52
CCC[N@H+]1CCCCC1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846021	1	40	0.0	-37.00	326.06	3.28	-33.72
CCCN1CCCCC1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846021	1	39	-1.0	-47.39	323.23	1.09	-46.30
CC1(C(=O)[N-]S(=O)(=O)CCC#N)CNC(=O)C1	REAL250004846022	0	29	-1.0	-41.91	269.60	-2.37	-44.28
C=CCC(C(=O)[N-]S(=O)(=O)CCC#N)C1=CC=CC=C1	REAL250004846023	0	35	-1.0	-44.94	315.63	4.90	-40.04
COC1=NC=C(C=CC(=O)[N-]S(=O)(=O)CCC#N)C=N1	REAL250004846024	0	31	-1.0	-45.83	301.03	-2.20	-48.03
COCC1=CC=CC(CC(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004846025	0	35	-1.0	-46.21	324.24	2.30	-43.91
CN1N=CC=C1CCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004846026	0	31	-1.0	-43.47	290.85	0.91	-42.56
CCC1=NC(C(=O)[N-]S(=O)(=O)CCC#N)=CO1	REAL250004846027	0	27	-1.0	-49.05	267.54	-2.09	-51.14
CCOC1=NC(C(=O)[N-]S(=O)(=O)CCC#N)=CO1	REAL250004846028	0	28	-1.0	-47.92	278.85	-3.68	-51.60
N#CCCS(=O)(=O)[N-]C(=O)C1CCCCS1(=O)=O	REAL250004846029	0	31	-1.0	-59.00	290.90	-1.79	-60.79
C[C@H](OCC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846030	0	35	-1.0	-49.30	323.90	3.55	-45.75
N#CCCS(=O)(=O)[N-]C(=O)C1=CC(=O)NC(C2CC2)=C1	REAL250004846031	0	32	-1.0	-50.90	301.46	1.13	-49.77
CC1=CC(C(=O)[N-]S(=O)(=O)CCC#N)=CC(Cl)=N1	REAL250004846032	0	27	-1.0	-42.26	280.46	1.25	-41.01
N#CCCS(=O)(=O)[N-]C(=O)CC1C=CCCC1	REAL250004846033	0	32	-1.0	-46.01	281.34	2.71	-43.30
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C#N	REAL250004846034	0	26	-1.0	-53.78	270.07	2.23	-51.55
CCCCCC[N@H+](C)CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004846035	0	42	0.0	-38.09	348.49	4.03	-34.06
CCCCCC[N@@H+](C)CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004846035	1	42	0.0	-38.08	348.50	4.03	-34.05
CCCCCCN(C)CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004846035	1	41	-1.0	-43.97	346.78	1.78	-42.19
CC(=O)CCC(C)(C)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846036	0	35	-1.0	-55.42	308.54	1.96	-53.46
CC1CCCC1CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004846037	0	34	-1.0	-44.81	286.77	2.60	-42.21
N#CCCS(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=CC=N1	REAL250004846038	0	32	-1.0	-48.99	307.31	1.56	-47.43
CC(C(=O)[N-]S(=O)(=O)CCC#N)C1=CC=CC=C1	REAL250004846039	0	31	-1.0	-45.81	286.12	3.09	-42.72
CCOC1=CN=C(C(=O)[N-]S(=O)(=O)CCC#N)C=N1	REAL250004846040	0	30	-1.0	-44.83	291.49	-2.37	-47.20
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C(Cl)=C1	REAL250004846041	0	26	-1.0	-41.94	282.99	2.79	-39.15
CCC1=CC(C(=O)[N-]S(=O)(=O)CCC#N)=CN(C)C1=O	REAL250004846042	0	34	-1.0	-44.04	313.47	2.20	-41.84
N#CCCS(=O)(=O)[N-]C(=O)CC1CC1(Cl)Cl	REAL250004846043	0	25	-1.0	-43.84	271.57	2.14	-41.70
CC1=CC(C)=NC(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004846044	0	30	-1.0	-52.37	285.76	1.36	-51.01
N#CCCS(=O)(=O)[N-]C(=O)C1=CC2=C(C=N1)CCCC2	REAL250004846045	0	34	-1.0	-51.84	305.40	2.56	-49.28
CC1=C(C#N)C=CC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846046	0	29	-1.0	-45.01	281.25	2.83	-42.18
N#CCCS(=O)(=O)[N-]C(=O)C1CCCC(F)(F)C1	REAL250004846047	0	31	-1.0	-43.75	282.47	2.25	-41.50
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C=C1C#N	REAL250004846048	0	29	-1.0	-46.93	286.78	2.88	-44.05
CN1N=NC2=C(C(=O)[N-]S(=O)(=O)CCC#N)C=CN=C21	REAL250004846049	0	29	-1.0	-57.25	284.80	-0.20	-57.45
CCOCC1(C(=O)[N-]S(=O)(=O)CCC#N)CC1	REAL250004846050	0	32	-1.0	-48.14	292.10	1.79	-46.35
CC1CC(C)C(C(=O)[N-]S(=O)(=O)CCC#N)O1	REAL250004846051	0	32	-1.0	-49.36	280.73	1.75	-47.61
N#CCCS(=O)(=O)[N-]C(=O)COC1=CSC=C1	REAL250004846052	0	26	-1.0	-47.03	268.93	1.34	-45.69
CCC1CCCCC1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846053	0	37	-1.0	-43.84	299.33	3.09	-40.75
N#CCCS(=O)(=O)[N-]C(=O)C1CC1C1=CC=CC(F)=C1	REAL250004846054	0	32	-1.0	-47.42	295.50	3.84	-43.58
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846055	0	36	-1.0	-46.14	301.27	2.51	-43.63
N#CCCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCCCC1	REAL250004846056	0	34	-1.0	-42.89	295.13	2.61	-40.28
N#CCCS(=O)(=O)[N-]C(=O)C1CC[NH+](C2CC2)CC1	REAL250004846057	0	38	0.0	-52.91	319.56	3.35	-49.56
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004846058	0	25	-1.0	-45.08	252.32	1.27	-43.81
N#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)S1	REAL250004846059	0	25	-1.0	-41.82	276.47	2.30	-39.52
CC1=NC=C(C(=O)[N-]S(=O)(=O)CCC#N)C(C2CC2)=N1	REAL250004846060	0	33	-1.0	-43.61	305.79	2.21	-41.40
CC1=C(Cl)C=CC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846061	0	28	-1.0	-44.90	276.70	3.04	-41.86
N#CCCS(=O)(=O)[N-]C(=O)C1CCCOCC1	REAL250004846062	0	32	-1.0	-45.42	274.96	0.38	-45.04
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)CCC#N)=N1	REAL250004846063	0	27	-1.0	-51.57	273.63	0.27	-51.30
CN1C=C2C(=N1)CCCC2C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846064	0	35	-1.0	-47.42	309.15	2.21	-45.21
CC1=C(C(=O)[N-]S(=O)(=O)CCC#N)C=C(C#N)O1	REAL250004846065	0	26	-1.0	-40.16	268.26	1.18	-38.98
N#CCCS(=O)(=O)[N-]C(=O)CC1CCC(F)(F)C1	REAL250004846066	0	31	-1.0	-42.00	285.57	2.39	-39.61
N#CCCS(=O)(=O)[N-]C(=O)CCCC1CCOCC1	REAL250004846067	0	38	-1.0	-44.45	324.01	1.93	-42.52
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2CCC2)=C1	REAL250004846068	0	35	-1.0	-49.66	312.54	4.56	-45.10
COC(C(=O)[N-]S(=O)(=O)CCC#N)C1=CN(C)N=C1	REAL250004846069	0	32	-1.0	-51.11	305.06	0.36	-50.75
CC(=O)C1=CC(C(=O)[N-]S(=O)(=O)CCC#N)=CC=C1C	REAL250004846070	0	33	-1.0	-45.28	303.35	3.06	-42.22
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC(F)F	REAL250004846071	0	28	-1.0	-45.01	277.53	1.55	-43.46
CC1=C(C(=O)[N-]S(=O)(=O)CCC#N)SC(C2CC2)=N1	REAL250004846072	0	31	-1.0	-46.59	301.80	1.85	-44.74
N#CCCS(=O)(=O)[N-]C(=O)C1CCC(F)(F)C1	REAL250004846073	0	28	-1.0	-42.50	266.05	1.64	-40.86
CC1=NC(CC(=O)[N-]S(=O)(=O)CCC#N)=C(C)S1	REAL250004846074	0	30	-1.0	-48.86	295.45	0.97	-47.89
CC1=CSC(CCC(=O)[N-]S(=O)(=O)CCC#N)=N1	REAL250004846075	0	30	-1.0	-45.08	297.18	1.08	-44.00
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)CCC#N)[NH+](C)C	REAL250004846076	0	36	0.0	-37.39	291.26	1.94	-35.45
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)CCC#N)N(C)C	REAL250004846076	1	35	-1.0	-42.22	289.21	-0.17	-42.39
N#CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=NC=C2N=C1	REAL250004846077	0	29	-1.0	-43.61	283.03	0.60	-43.01
CC(C)C(C(=O)[N-]S(=O)(=O)CCC#N)C1=CC=CN=C1	REAL250004846078	0	36	-1.0	-46.49	315.63	3.07	-43.42
CCC1=C(C(=O)[N-]S(=O)(=O)CCC#N)C=CO1	REAL250004846079	0	28	-1.0	-47.99	269.04	1.42	-46.57
CC1C(C(=O)[N-]S(=O)(=O)CCC#N)C1C1=CC=CC=C1	REAL250004846080	0	35	-1.0	-47.14	313.03	4.39	-42.75
CC(C)(CC(=O)[N-]S(=O)(=O)CCC#N)C(F)(F)F	REAL250004846081	0	30	-1.0	-37.29	277.33	1.63	-35.66
N#CCCS(=O)(=O)[N-]C(=O)C1=NN(CC(F)F)C=C1	REAL250004846082	0	28	-1.0	-56.16	283.88	0.82	-55.34
N#CCCS(=O)(=O)[N-]C(=O)C1=COC(C2CCC2)=N1	REAL250004846083	0	31	-1.0	-48.97	294.07	-0.78	-49.75
N#CCCS(=O)(=O)[N-]C(=O)CC1CCCOC1	REAL250004846084	0	32	-1.0	-45.76	280.02	0.44	-45.32
N#CCCS(=O)(=O)[N-]C(=O)CCC1=CN=CC=N1	REAL250004846085	0	29	-1.0	-45.89	279.56	-0.26	-46.15
CN1N=CC2=C1CC(C(=O)[N-]S(=O)(=O)CCC#N)CC2	REAL250004846086	0	35	-1.0	-44.61	311.26	1.94	-42.67
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1=CC=CC(F)=C1	REAL250004846087	0	32	-1.0	-44.98	303.52	4.00	-40.98
CC1=C(C(=O)[N-]S(=O)(=O)CCC#N)C=CN1C	REAL250004846088	0	29	-1.0	-53.33	271.19	1.94	-51.39
CC1=NC2=CC(C(=O)[N-]S(=O)(=O)CCC#N)=CC=C2O1	REAL250004846089	0	30	-1.0	-50.80	290.40	-0.35	-51.15
CC1=NC2=C(C(=O)[N-]S(=O)(=O)CCC#N)C=CC=C2O1	REAL250004846090	0	30	-1.0	-59.78	290.00	-0.14	-59.92
CC(C)(C(=O)[N-]S(=O)(=O)CCC#N)C1CCOCC1	REAL250004846091	0	38	-1.0	-45.61	308.22	1.20	-44.41
CC1COCCC1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846092	0	32	-1.0	-44.71	279.02	0.24	-44.47
N#CCCS(=O)(=O)[N-]C(=O)C1CC2CCCC(C2)C1	REAL250004846093	0	38	-1.0	-46.20	305.73	3.51	-42.69
CC1=CC(C(=O)[N-]S(=O)(=O)CCC#N)=NS1	REAL250004846094	0	24	-1.0	-49.45	253.75	0.15	-49.30
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CCC#N)C=CO1	REAL250004846095	0	31	-1.0	-48.49	289.04	2.05	-46.44
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004846096	0	30	-1.0	-46.44	284.73	1.61	-44.83
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)N=C1	REAL250004846097	0	24	-1.0	-41.74	258.65	0.62	-41.12
CN(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004846098	0	33	-1.0	-51.02	298.30	2.38	-48.64
N#CCCS(=O)(=O)[N-]C(=O)C1=COC(C2CC2)=N1	REAL250004846099	0	28	-1.0	-49.41	277.52	-1.28	-50.69
CSC1(C(=O)[N-]S(=O)(=O)CCC#N)CCC1	REAL250004846100	0	29	-1.0	-44.25	277.68	2.01	-42.24
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)O1	REAL250004846101	0	27	-1.0	-43.72	274.36	0.55	-43.17
N#CCCS(=O)(=O)[N-]C(=O)C1CC(=O)C2=CC=CC=C21	REAL250004846102	0	31	-1.0	-45.11	293.98	2.68	-42.43
N#CCCS(=O)(=O)[N-]C(=O)C1CCC(=O)C2=CC=CN21	REAL250004846104	0	32	-1.0	-41.77	293.78	2.40	-39.37
N#CCCS(=O)(=O)[N-]C(=O)CCOCC(F)F	REAL250004846105	0	28	-1.0	-45.06	277.73	-0.06	-45.12
N#CCCS(=O)(=O)[N-]C(=O)C(F)CC1CCCCC1	REAL250004846106	0	37	-1.0	-43.62	317.48	3.58	-40.04
CC1C(=O)CCC1CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004846107	0	33	-1.0	-42.01	296.02	1.88	-40.13
COC1CCCC(CC(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004846108	0	38	-1.0	-47.78	319.43	1.96	-45.82
N#CCCS(=O)(=O)[N-]C(=O)C1CC2=CC=C(F)C=C21	REAL250004846109	0	29	-1.0	-44.98	280.88	3.19	-41.79
N#CCCS(=O)(=O)[N-]C(=O)CC1OCCCO1	REAL250004846110	0	30	-1.0	-46.49	274.51	-0.08	-46.57
CC(C)CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846111	0	37	-1.0	-47.64	320.38	4.52	-43.12
CC1=CC(C(=O)[N-]S(=O)(=O)CCC#N)=CC=N1	REAL250004846112	0	27	-1.0	-45.57	263.59	0.82	-44.75
CCOC1=NC(C)=CC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846113	0	34	-1.0	-53.21	315.29	1.32	-51.89
CC(C)(C(=O)[N-]S(=O)(=O)CCC#N)C(F)F	REAL250004846114	0	27	-1.0	-41.84	259.24	0.98	-40.86
CC(C)(C)N1C=C(C(=O)[N-]S(=O)(=O)CCC#N)N=N1	REAL250004846115	0	33	-1.0	-49.73	306.36	0.14	-49.59
CC1CCC(OCC(=O)[N-]S(=O)(=O)CCC#N)CC1	REAL250004846116	0	38	-1.0	-48.76	324.42	3.16	-45.60
CN1N=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C1C#N	REAL250004846117	0	26	-1.0	-46.91	269.58	-0.23	-47.14
COC1(C(=O)[N-]S(=O)(=O)CCC#N)CCCC1	REAL250004846118	0	32	-1.0	-45.20	278.81	0.40	-44.80
CN1C=CC(C=CC(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004846119	0	30	-1.0	-52.60	287.88	2.81	-49.79
COC1=CC(C)=CN=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846120	0	31	-1.0	-57.08	291.61	1.12	-55.96
CN1C=C(C(=O)CCC(=O)[N-]S(=O)(=O)CCC#N)C=N1	REAL250004846121	0	33	-1.0	-47.66	315.83	1.06	-46.60
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846122	0	34	-1.0	-45.66	296.33	2.20	-43.46
N#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C(N)=O)C=C1	REAL250004846123	0	32	-1.0	-48.32	303.74	-0.65	-48.97
CC(C)(C)OC(=O)CCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004846124	0	36	-1.0	-43.00	319.56	2.41	-40.59
COC1=CN=CC(C(=O)[N-]S(=O)(=O)CCC#N)=N1	REAL250004846125	0	27	-1.0	-44.61	269.69	-3.29	-47.90
N#CCCS(=O)(=O)[N-]C(=O)C1=C(Cl)OC=C1	REAL250004846126	0	22	-1.0	-46.78	244.23	0.44	-46.34
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C(Cl)=C1	REAL250004846127	0	28	-1.0	-48.25	280.75	3.13	-45.12
COC1=CC=C(CC(=O)[N-]S(=O)(=O)CCC#N)N=C1	REAL250004846128	0	31	-1.0	-50.38	292.24	0.21	-50.17
C[NH+](C)CC1=CC=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004846129	0	37	0.0	-63.73	325.22	3.89	-59.84
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2OC(=O)NC2=C1	REAL250004846130	0	28	-1.0	-43.49	278.58	-0.50	-43.99
CCOC1(C(=O)[N-]S(=O)(=O)CCC#N)CCCC1	REAL250004846131	0	35	-1.0	-45.25	300.51	1.38	-43.87
N#CCCS(=O)(=O)[N-]C(=O)C1=C(CC(N)=O)OC=C1	REAL250004846132	0	29	-1.0	-54.47	285.34	-2.52	-56.99
CC[C@H](C)[C@H](NC(C)=O)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846133	0	37	-1.0	-42.55	320.00	0.65	-41.90
N#CCCS(=O)(=O)[N-]C(=O)C1=C2CCCC2=CO1	REAL250004846134	0	29	-1.0	-51.30	274.64	1.81	-49.49
N#CCCS(=O)(=O)[N-]C(=O)C1=C2CCOCC2=CO1	REAL250004846135	0	30	-1.0	-50.33	281.19	-0.08	-50.41
CCC1OCCC1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846136	0	32	-1.0	-45.24	280.72	0.35	-44.89
CC1=CN=C(COCC(=O)[N-]S(=O)(=O)CCC#N)O1	REAL250004846137	0	31	-1.0	-52.94	301.09	-1.61	-54.55
COCC1=NC=C(C(=O)[N-]S(=O)(=O)CCC#N)S1	REAL250004846138	0	28	-1.0	-46.86	288.55	-1.20	-48.06
CN1C(=O)CCC1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846139	0	29	-1.0	-45.79	268.75	-0.44	-46.23
CC1=C(C(=O)[N-]S(=O)(=O)CCC#N)N=C(C(C)C)O1	REAL250004846140	0	33	-1.0	-49.31	307.93	-0.68	-49.99
CC(C)(C)CCCCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004846141	0	39	-1.0	-43.86	328.91	3.60	-40.26
CC(C)(C)OCCCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004846142	0	37	-1.0	-46.03	320.51	1.53	-44.50
CC1=CC(C(=O)[N-]S(=O)(=O)CCC#N)=CS1	REAL250004846143	0	25	-1.0	-48.51	259.84	1.67	-46.84
CC(C)OC1=NC=CC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846144	0	34	-1.0	-53.33	313.82	1.63	-51.70
N#CCCS(=O)(=O)[N-]C(=O)C1CCCC2CCCCC21	REAL250004846145	0	41	-1.0	-45.75	328.49	4.36	-41.39
CC1=COC(C(=O)[N-]S(=O)(=O)CCC#N)=C1C	REAL250004846146	0	28	-1.0	-48.91	268.47	1.21	-47.70
N#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004846147	0	32	-1.0	-47.10	297.10	3.93	-43.17
N#CCCS(=O)(=O)[N-]C(=O)C(C1CCC1)C1CCC1	REAL250004846148	0	38	-1.0	-45.01	319.97	4.53	-40.48
N#CCCS(=O)(=O)[N-]C(=O)C1=C(Cl)C=CS1	REAL250004846149	0	22	-1.0	-46.74	251.71	1.40	-45.34
CC1=C(C(=O)[N-]S(=O)(=O)CCC#N)C=C(C(C)C)O1	REAL250004846150	0	34	-1.0	-47.56	311.72	2.89	-44.67
N#CCCS(=O)(=O)[N-]C(=O)CC1=COC2=CC=CC=C12	REAL250004846151	0	31	-1.0	-48.89	297.12	2.93	-45.96
CN1N=CC=C1COCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004846152	0	32	-1.0	-50.59	304.51	0.54	-50.05
COCC1(C(=O)[N-]S(=O)(=O)CCC#N)CCC1	REAL250004846153	0	32	-1.0	-48.01	285.72	1.01	-47.00
CC1=NC(Cl)=CC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846154	0	27	-1.0	-41.14	274.94	1.22	-39.92
CCCC1=NC(C(=O)[N-]S(=O)(=O)CCC#N)=CO1	REAL250004846155	0	30	-1.0	-48.64	289.01	-1.32	-49.96
N#CCCS(=O)(=O)[N-]C(=O)C1=COC(CC2CC2)=N1	REAL250004846156	0	31	-1.0	-48.77	299.15	-0.55	-49.32
N#CCCS(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004846157	0	29	0.0	-54.87	277.25	3.88	-50.99
N#CCCS(=O)(=O)[N-]C(=O)C1=CN2C=NC=C2C=C1	REAL250004846157	1	28	-1.0	-44.27	273.83	3.37	-40.90
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846158	0	28	-1.0	-49.88	273.40	1.33	-48.55
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=NC=C21	REAL250004846159	0	29	-1.0	-46.48	277.99	0.49	-45.99
COC1(C(=O)[N-]S(=O)(=O)CCC#N)CCOCC1	REAL250004846160	0	33	-1.0	-45.42	277.56	0.51	-44.91
COCC1=C(C(=O)[N-]S(=O)(=O)CCC#N)SC=N1	REAL250004846161	0	28	-1.0	-48.00	283.66	-1.34	-49.34
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2C=CCCC2=C1	REAL250004846162	0	33	-1.0	-49.90	301.94	4.37	-45.53
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CCC#N)OC=C1	REAL250004846163	0	31	-1.0	-49.71	288.04	1.86	-47.85
CSCC(C)(C)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846164	0	31	-1.0	-42.91	289.39	1.84	-41.07
CC1(CC(=O)[N-]S(=O)(=O)CCC#N)CC1(Cl)Cl	REAL250004846165	0	28	-1.0	-44.00	290.40	2.58	-41.42
COCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846166	0	32	-1.0	-52.01	303.03	-0.71	-52.72
CN1N=C(C(=O)[N-]S(=O)(=O)CCC#N)C=C1Cl	REAL250004846167	0	25	-1.0	-48.66	266.68	0.00	-48.66
N#CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=NC=C2S1	REAL250004846168	0	27	-1.0	-45.33	279.78	1.55	-43.78
CC1(C=CC(=O)[N-]S(=O)(=O)CCC#N)CCOCC1	REAL250004846169	0	36	-1.0	-47.14	306.82	1.25	-45.89
N#CCCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCCN12	REAL250004846170	0	32	-1.0	-50.01	288.77	2.31	-47.70
CC1=CC(C(=O)[N-]S(=O)(=O)CCC#N)=NC=C1C(N)=O	REAL250004846171	0	31	-1.0	-49.76	293.64	-2.46	-52.22
CC1(C(=O)[N-]S(=O)(=O)CCC#N)CC=CCC1	REAL250004846172	0	32	-1.0	-44.54	279.56	2.38	-42.16
CC1CC2=CC=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C2O1	REAL250004846173	0	33	-1.0	-57.14	302.69	3.43	-53.71
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C(C(C)C)=N1	REAL250004846174	0	36	-1.0	-47.25	322.82	2.62	-44.63
N#CCCS(=O)(=O)[N-]C(=O)C1=CN(CC2CC2)N=N1	REAL250004846175	0	31	-1.0	-49.34	299.10	0.61	-48.73
N#CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CN=C2S1	REAL250004846176	0	27	-1.0	-49.24	279.78	1.43	-47.81
N#CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=NC=C2C=C1	REAL250004846177	0	30	-1.0	-48.10	287.81	2.48	-45.62
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C2=C1CCC2	REAL250004846178	0	35	-1.0	-51.10	309.67	4.46	-46.64
CC1=C(C(=O)[N-]S(=O)(=O)CCC#N)C=CS1	REAL250004846179	0	25	-1.0	-47.06	256.12	1.60	-45.46
CC1=CC(C(=O)[N-]S(=O)(=O)CCC#N)=NN1C(C)C	REAL250004846180	0	34	-1.0	-55.92	312.20	1.68	-54.24
CN1N=CC(CCC(=O)[N-]S(=O)(=O)CCC#N)=N1	REAL250004846181	0	30	-1.0	-45.99	287.46	-0.46	-46.45
CCC(CC(F)(F)F)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846182	0	30	-1.0	-38.81	279.67	2.48	-36.33
N#CCCS(=O)(=O)[N-]C(=O)CC1CCC2CC21	REAL250004846183	0	32	-1.0	-44.37	280.80	2.87	-41.50
CC1=CC=C(F)C(CC(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004846184	0	31	-1.0	-48.57	296.02	3.27	-45.30
CC1=CN=CC(CCC(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004846185	0	33	-1.0	-44.42	306.90	2.24	-42.18
N#CCCS(=O)(=O)[N-]C(=O)CCC1=CN=CN=C1	REAL250004846186	0	29	-1.0	-42.59	280.23	1.39	-41.20
CC1=C(C(=O)[N-]S(=O)(=O)CCC#N)OC(C(C)C)=N1	REAL250004846187	0	33	-1.0	-46.43	306.21	-0.73	-47.16
CC(C)CC(CC(C)C)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846188	0	42	-1.0	-43.97	341.02	4.71	-39.26
N#CCCS(=O)(=O)[N-]C(=O)CCCC(=O)C1CC1	REAL250004846189	0	33	-1.0	-52.41	306.50	2.65	-49.76
CC(C)(C(=O)[N-]S(=O)(=O)CCC#N)C1CCC1	REAL250004846190	0	34	-1.0	-46.16	288.24	2.48	-43.68
N#CCCS(=O)(=O)[N-]C(=O)C1CC12CCSCC2	REAL250004846191	0	33	-1.0	-44.66	298.92	3.00	-41.66
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CCC#N)SC=N1	REAL250004846192	0	30	-1.0	-45.85	291.28	0.96	-44.89
CC1=NC2=CC=NN2C=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846193	0	30	-1.0	-43.76	285.29	2.18	-41.58
N#CCCS(=O)(=O)[N-]C(=O)CSC(F)F	REAL250004846194	0	22	-1.0	-43.50	245.40	0.42	-43.08
CC(=O)C1=CN(CC(=O)[N-]S(=O)(=O)CCC#N)N=N1	REAL250004846195	0	29	-1.0	-48.40	289.79	-0.91	-49.31
CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846196	0	34	-1.0	-46.02	303.23	3.13	-42.89
N#CCCS(=O)(=O)[N-]C(=O)CCC1CCC(=O)N1	REAL250004846197	0	32	-1.0	-48.55	292.90	-0.95	-49.50
CC1CCC(C(=O)[N-]S(=O)(=O)CCC#N)CC1C	REAL250004846198	0	37	-1.0	-45.65	302.35	3.00	-42.65
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846199	0	30	-1.0	-43.60	277.20	0.19	-43.41
COC1COCCC1CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004846200	0	36	-1.0	-44.21	311.75	-0.50	-44.71
CCCC1CCCC1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846201	0	37	-1.0	-46.53	314.68	3.56	-42.97
CN1N=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C1Cl	REAL250004846202	0	25	-1.0	-45.58	264.97	0.01	-45.57
CC(C)(CCC(=O)[N-]S(=O)(=O)CCC#N)[N+](=O)[O-]	REAL250004846203	0	32	-1.0	-45.78	292.56	1.63	-44.15
CC(C)(C)C(=O)CCCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004846204	0	38	-1.0	-52.07	332.76	2.88	-49.19
N#CCCS(=O)(=O)[N-]C(=O)C1=CSC(C#N)=C1	REAL250004846205	0	23	-1.0	-44.86	258.62	1.39	-43.47
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCCC2	REAL250004846206	0	35	-1.0	-49.88	303.73	4.41	-45.47
COC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846207	0	35	-1.0	-46.50	323.11	3.39	-43.11
N#CCCS(=O)(=O)[N-]C(=O)C1=COC2=C1C(=O)CCC2	REAL250004846208	0	31	-1.0	-64.43	291.47	2.90	-61.53
CCC1CCCC1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846209	0	34	-1.0	-45.98	288.47	2.61	-43.37
N#CCCS(=O)(=O)[N-]C(=O)C=CC1CCOC1	REAL250004846210	0	30	-1.0	-48.40	278.90	0.27	-48.13
N#CCCS(=O)(=O)[N-]C(=O)C1=NN2CCCC2=C1	REAL250004846211	0	29	-1.0	-57.25	274.51	0.49	-56.76
CC1CCCC1(C)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846212	0	34	-1.0	-45.91	285.99	2.83	-43.08
CC1=C(C(=O)[N-]S(=O)(=O)CCC#N)C=C(C#N)N1	REAL250004846213	0	27	-1.0	-44.66	272.30	0.59	-44.07
N#CCCS(=O)(=O)[N-]C(=O)C1=C2CCCN2N=C1	REAL250004846214	0	29	-1.0	-51.31	274.95	0.48	-50.83
CC(C)(C(=O)[N-]S(=O)(=O)CCC#N)C(C)(F)F	REAL250004846215	0	30	-1.0	-51.00	272.65	1.37	-49.63
CC(=O)N[C@H](C(=O)[N-]S(=O)(=O)CCC#N)C(C)(C)C	REAL250004846216	0	37	-1.0	-42.46	313.80	0.60	-41.86
N#CCCS(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CCC1	REAL250004846217	0	28	-1.0	-42.43	270.39	1.97	-40.46
CN1C=CC(CCC(=O)[N-]S(=O)(=O)CCC#N)=N1	REAL250004846218	0	31	-1.0	-49.49	293.41	1.07	-48.42
CCN1N=C(C)C(CC(=O)[N-]S(=O)(=O)CCC#N)=C1C	REAL250004846219	0	37	-1.0	-49.12	331.87	2.19	-46.93
CC1=C(CC(=O)[N-]S(=O)(=O)CCC#N)C=NN1C	REAL250004846220	0	31	-1.0	-48.21	290.52	0.81	-47.40
CC1=CC(C#N)=CN=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846221	0	28	-1.0	-44.01	279.53	1.10	-42.91
CC1=CC(C=CC(=O)[N-]S(=O)(=O)CCC#N)=CC=C1F	REAL250004846222	0	32	-1.0	-44.97	305.81	3.78	-41.19
COC1CCCC(C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004846223	0	35	-1.0	-44.33	297.29	0.94	-43.39
CCN1N=CC(C(=O)[N-]S(=O)(=O)CCC#N)=N1	REAL250004846224	0	27	-1.0	-47.38	267.38	-1.14	-48.52
CNC(=O)NCCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004846225	0	30	-1.0	-51.98	284.85	-3.44	-55.42
CC1=C(C(=O)[N-]S(=O)(=O)CCC#N)C(C2CC2)=NO1	REAL250004846226	0	31	-1.0	-45.90	299.43	2.34	-43.56
N#CCCS(=O)(=O)[N-]C(=O)C1=NC2=NC=CN=C2C=C1	REAL250004846227	0	28	-1.0	-54.17	278.77	-0.61	-54.78
CC(C)(C)N1C=NC(C(=O)[N-]S(=O)(=O)CCC#N)=N1	REAL250004846228	0	33	-1.0	-57.96	305.43	2.12	-55.84
CC(C(=O)[N-]S(=O)(=O)CCC#N)C(C)(F)F	REAL250004846229	0	27	-1.0	-49.73	257.29	1.01	-48.72
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846230	0	27	-1.0	-41.86	262.59	-0.40	-42.26
CC1=NC(C(C)C)=CC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846231	0	36	-1.0	-45.63	318.20	2.62	-43.01
CC1=NC(C2CC2)=CC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846232	0	34	-1.0	-45.66	307.84	2.83	-42.83
CN1C=NC2=CC(C(=O)[N-]S(=O)(=O)CCC#N)=CC=C21	REAL250004846233	0	31	-1.0	-57.11	295.13	3.32	-53.79
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)CCC#N)=N1	REAL250004846234	0	30	-1.0	-47.80	285.98	-0.59	-48.39
N#CCCS(=O)(=O)[N-]C(=O)CCN1C=NC=CC1=O	REAL250004846235	0	30	-1.0	-49.44	289.39	1.36	-48.08
CC(=O)C1=CC(C(=O)[N-]S(=O)(=O)CCC#N)=CS1	REAL250004846236	0	27	-1.0	-54.15	281.71	1.49	-52.66
N#CCCS(=O)(=O)[N-]C(=O)C(F)=C1CCCC1	REAL250004846237	0	29	-1.0	-45.31	270.64	2.23	-43.08
N#CCCS(=O)(=O)[N-]C(=O)C1CC2CCC1CC2	REAL250004846238	0	35	-1.0	-45.67	287.51	2.94	-42.73
CC1=CC2=C(C(=O)[N-]S(=O)(=O)CCC#N)C=NN2C=C1	REAL250004846239	0	31	-1.0	-55.40	294.98	2.30	-53.10
CC1=C(C(=O)[N-]S(=O)(=O)CCC#N)C=CN1C(C)C	REAL250004846240	0	35	-1.0	-52.71	312.08	3.36	-49.35
N#CCCS(=O)(=O)[N-]C(=O)C(F)=CC1CCCCC1	REAL250004846241	0	35	-1.0	-43.72	311.15	3.53	-40.19
CC1=CSC(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004846242	0	25	-1.0	-47.45	259.63	1.58	-45.87
N#CCCS(=O)(=O)[N-]C(=O)CC1=CNC2=CN=CC=C12	REAL250004846243	0	31	-1.0	-49.10	295.83	0.87	-48.23
N#CCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1Cl	REAL250004846244	0	24	-1.0	-50.63	255.21	0.56	-50.07
N#CCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)OC=N1	REAL250004846245	0	28	-1.0	-51.28	273.84	-1.24	-52.52
N#CCCS(=O)(=O)[N-]C(=O)C1=C(F)C=CS1	REAL250004846246	0	22	-1.0	-51.21	243.10	0.97	-50.24
COCC(C)C(C)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846247	0	34	-1.0	-45.06	296.47	0.50	-44.56
N#CCCS(=O)(=O)[N-]C(=O)C1=C2OCCCN2N=C1	REAL250004846248	0	30	-1.0	-55.29	282.86	-0.79	-56.08
COC(C)(C(=O)[N-]S(=O)(=O)CCC#N)C1CC1	REAL250004846249	0	32	-1.0	-43.74	278.39	0.42	-43.32
COC1CCCCC1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846250	0	35	-1.0	-47.31	302.39	2.06	-45.25
CC1=NC(C(=O)[N-]S(=O)(=O)CCC#N)=C(C)O1	REAL250004846251	0	27	-1.0	-49.72	264.04	-2.07	-51.79
N#CCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1Cl	REAL250004846252	0	25	-1.0	-44.60	265.75	2.53	-42.07
CN1C=NN(CCC(=O)[N-]S(=O)(=O)CCC#N)C1=O	REAL250004846253	0	31	-1.0	-54.71	298.82	1.54	-53.17
N#CCCS(=O)(=O)[N-]C(=O)CCC1=NC=CC=N1	REAL250004846254	0	29	-1.0	-49.21	280.56	0.57	-48.64
N#CCCS(=O)(=O)[N-]C(=O)C1=CC2=CN=CC=C2O1	REAL250004846255	0	27	-1.0	-46.05	271.11	0.54	-45.51
N#CCCS(=O)(=O)[N-]C(=O)CCC1=CN=CS1	REAL250004846256	0	27	-1.0	-43.47	275.35	0.60	-42.87
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)CCC#N)N=N1	REAL250004846257	0	30	-1.0	-49.29	286.53	-0.43	-49.72
CC(C)(CC(=O)[N-]S(=O)(=O)CCC#N)C1CC1	REAL250004846258	0	34	-1.0	-42.10	286.08	2.64	-39.46
N#CCCS(=O)(=O)[N-]C(=O)CN1CCCCC1=O	REAL250004846259	0	32	-1.0	-52.84	289.68	0.90	-51.94
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CCC#N)O1	REAL250004846260	0	30	-1.0	-46.46	285.39	-1.33	-47.79
N#CCCS(=O)(=O)[N-]C(=O)C1=CNC(C(F)(F)F)=C1	REAL250004846261	0	26	-1.0	-47.64	274.35	0.78	-46.86
COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)N1C	REAL250004846262	0	32	-1.0	-44.88	302.84	2.40	-42.48
N#CCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)N=CO1	REAL250004846263	0	28	-1.0	-47.85	273.49	-1.18	-49.03
N#CCCS(=O)(=O)[N-]C(=O)C1(F)CCCCC1	REAL250004846264	0	31	-1.0	-44.51	276.10	2.08	-42.43
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=N1	REAL250004846265	0	25	-1.0	-48.85	263.58	0.40	-48.45
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)CCC#N)S1	REAL250004846266	0	31	-1.0	-44.12	302.72	3.26	-40.86
N#CCCS(=O)(=O)[N-]C(=O)CC1CCCC(=O)N1	REAL250004846267	0	32	-1.0	-49.29	286.91	-0.81	-50.10
N#CCCS(=O)(=O)[N-]C(=O)C1CCCSC1	REAL250004846268	0	29	-1.0	-42.81	271.15	1.87	-40.94
N#CCCS(=O)(=O)[N-]C(=O)C1=NN2CCOC2=C1	REAL250004846269	0	27	-1.0	-52.75	265.48	-2.40	-55.15
C#CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004846270	0	30	-1.0	-48.45	294.40	3.64	-44.81
COCC1(C(=O)[N-]S(=O)(=O)CCC#N)CCOCC1	REAL250004846271	0	36	-1.0	-45.29	306.87	-0.35	-45.64
CSCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846272	0	31	-1.0	-51.06	301.60	1.90	-49.16
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)N=C1	REAL250004846273	0	33	-1.0	-50.19	303.05	1.97	-48.22
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC1CC1	REAL250004846274	0	33	-1.0	-56.41	305.19	4.05	-52.36
CCOC(=O)C(C)(C)CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004846275	0	36	-1.0	-41.06	317.91	2.31	-38.75
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CCC#N)N=CS1	REAL250004846276	0	30	-1.0	-50.57	290.35	0.92	-49.65
N#CCCS(=O)(=O)[N-]C(=O)C1=NC2=CC=CC=C2N=N1	REAL250004846277	0	28	-1.0	-58.14	279.73	0.16	-57.98
C[C@H](CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846278	0	34	-1.0	-44.92	306.96	3.84	-41.08
CC1=NSC(C)=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846279	0	27	-1.0	-43.74	274.66	0.71	-43.03
N#CCCS(=O)(=O)[N-]C(=O)C1=CON=C1C1CC1	REAL250004846280	0	28	-1.0	-45.18	275.04	1.49	-43.69
N#CCCS(=O)(=O)[N-]C(=O)C1=CN(CCF)N=C1	REAL250004846281	0	28	-1.0	-45.89	279.34	0.69	-45.20
COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)N1	REAL250004846282	0	29	-1.0	-43.61	290.37	0.13	-43.48
CN1C=NC2=C(C(=O)[N-]S(=O)(=O)CCC#N)C=CN=C21	REAL250004846283	0	30	-1.0	-59.70	289.91	2.60	-57.10
CN1C=C(C(=O)[N-]S(=O)(=O)CCC#N)C(C2CC2)=N1	REAL250004846284	0	32	-1.0	-50.73	300.88	1.82	-48.91
CCCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CCC#N)O1	REAL250004846285	0	33	-1.0	-45.93	306.86	-0.55	-46.48
N#CCCS(=O)(=O)[N-]C(=O)C12CC(C(F)(F)F)(C1)C2	REAL250004846287	0	29	-1.0	-41.59	287.32	2.47	-39.12
COCCC(C)(C)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846288	0	34	-1.0	-47.33	297.51	0.35	-46.98
COC1=CC=CN=C1CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004846289	0	31	-1.0	-52.44	292.59	0.08	-52.36
CCCC(C(=O)[N-]S(=O)(=O)CCC#N)C1=CC=CC=N1	REAL250004846290	0	36	-1.0	-45.28	319.68	2.80	-42.48
N#CCCS(=O)(=O)[N-]C(=O)C12CCC(F)(CC1)CC2	REAL250004846291	0	35	-1.0	-42.89	297.93	2.98	-39.91
N#CCCS(=O)(=O)[N-]C(=O)C1(F)CCOC1	REAL250004846292	0	26	-1.0	-43.12	249.41	-1.11	-44.23
CN1N=NC2=C1CC(C(=O)[N-]S(=O)(=O)CCC#N)CC2	REAL250004846293	0	34	-1.0	-43.84	305.32	0.65	-43.19
CCC1=C(C(=O)[N-]S(=O)(=O)CCC#N)C=CN1C	REAL250004846294	0	32	-1.0	-53.85	292.67	2.66	-51.19
N#CCCS(=O)(=O)[N-]C(=O)CN1C=C(Cl)C=N1	REAL250004846295	0	25	-1.0	-47.06	266.48	0.52	-46.54
CC(C)(C)C1=NC=C(C(=O)[N-]S(=O)(=O)CCC#N)C=N1	REAL250004846296	0	35	-1.0	-42.89	318.66	1.95	-40.94
N#CCCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCCC1	REAL250004846297	0	31	-1.0	-43.34	281.68	2.19	-41.15
CC1(CC(=O)[N-]S(=O)(=O)CCC#N)CCCC1	REAL250004846298	0	34	-1.0	-43.40	286.89	2.61	-40.79
N#CCCS(=O)(=O)[N-]C(=O)COCC1=CC=NC=C1	REAL250004846299	0	31	-1.0	-48.63	298.55	1.09	-47.54
N#CCCCCCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004846300	0	31	-1.0	-49.24	294.53	2.43	-46.81
N#CCCS(=O)(=O)[N-]C(=O)CC1(C(F)(F)F)CC1	REAL250004846301	0	28	-1.0	-43.63	274.54	1.87	-41.76
CCOC1CC(C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004846302	0	32	-1.0	-44.77	291.11	0.83	-43.94
N#CCCS(=O)(=O)[N-]C(=O)COCC1=CC=CN=C1	REAL250004846303	0	31	-1.0	-49.54	298.51	1.07	-48.47
N#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1F	REAL250004846304	0	32	-1.0	-51.85	302.64	3.96	-47.89
CN1C=C([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)CCC#N)C=N1	REAL250004846305	0	32	-1.0	-48.01	301.57	1.75	-46.26
N#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CN=C1	REAL250004846306	0	31	-1.0	-46.18	291.99	2.14	-44.04
N#CCCS(=O)(=O)[N-]C(=O)CC1CCC(=O)NC1	REAL250004846307	0	32	-1.0	-44.47	286.04	-1.18	-45.65
N#CCCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1C1CC1	REAL250004846308	0	30	-1.0	-42.66	283.97	2.26	-40.40
N#CCCS(=O)(=O)[N-]C(=O)COCC1CCCC1	REAL250004846309	0	35	-1.0	-47.33	309.13	2.54	-44.79
N#CCCS(=O)(=O)[N-]C(=O)CC1CC2CCC1O2	REAL250004846310	0	33	-1.0	-44.75	287.29	0.77	-43.98
N#CCCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CCC1	REAL250004846311	0	35	-1.0	-44.31	293.76	3.42	-40.89
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C(C2CC2)=N1	REAL250004846312	0	34	-1.0	-47.36	310.37	3.08	-44.28
CC1(C)CC=C(C(=O)[N-]S(=O)(=O)CCC#N)CC1	REAL250004846313	0	35	-1.0	-47.64	298.53	3.14	-44.50
CC1CC=C(C(=O)[N-]S(=O)(=O)CCC#N)CC1	REAL250004846314	0	32	-1.0	-47.49	283.40	2.80	-44.69
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)N=N1	REAL250004846315	0	26	-1.0	-50.11	259.34	-0.41	-50.52
N#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004846316	0	30	-1.0	-49.44	267.26	0.02	-49.42
CC(CC1=CN(C)N=C1)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846317	0	34	-1.0	-46.90	310.34	1.57	-45.33
CC(C)CCCCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004846318	0	36	-1.0	-43.89	312.75	3.20	-40.69
CC1(C(=O)[N-]S(=O)(=O)CCC#N)CCCCO1	REAL250004846319	0	32	-1.0	-44.58	276.84	0.50	-44.08
COCC1(C(=O)[N-]S(=O)(=O)CCC#N)CCCC1	REAL250004846320	0	35	-1.0	-47.89	303.25	1.54	-46.35
N#CCCS(=O)(=O)[N-]C(=O)C1C[C@H]2CC(=O)[C@@H]1C2	REAL250004846321	0	31	-1.0	-47.97	277.99	1.52	-46.45
CC1=CC(C(=O)[N-]S(=O)(=O)CCC#N)=NC=C1C#N	REAL250004846322	0	28	-1.0	-44.23	282.90	0.99	-43.24
CCC(CC(F)F)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846323	0	30	-1.0	-47.14	278.17	1.65	-45.49
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004846324	0	34	-1.0	-47.98	294.87	1.59	-46.39
CC(C)(C)C1CC(C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004846325	0	37	-1.0	-46.44	309.19	3.09	-43.35
N#CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2N=C1	REAL250004846326	0	30	-1.0	-47.69	288.14	2.37	-45.32
CC1=C(C(=O)[N-]S(=O)(=O)CCC#N)N=C(Cl)S1	REAL250004846327	0	24	-1.0	-46.45	266.64	0.07	-46.38
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846328	0	28	-1.0	-54.93	269.11	0.29	-54.64
CCSC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846329	0	31	-1.0	-53.72	298.98	1.86	-51.86
CC(CC(=O)[N-]S(=O)(=O)CCC#N)C1=CN(C)N=C1	REAL250004846330	0	34	-1.0	-45.80	309.54	1.64	-44.16
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1=CC=CC=C1	REAL250004846331	0	32	-1.0	-47.07	297.11	3.93	-43.14
N#CCCS(=O)(=O)[N-]C(=O)C1CC1(F)C1=CC=CC=C1	REAL250004846332	0	32	-1.0	-43.42	303.45	3.87	-39.55
CC1=CC=CC2=C1OC(C(=O)[N-]S(=O)(=O)CCC#N)C2	REAL250004846333	0	33	-1.0	-50.62	305.03	3.34	-47.28
N#CCCS(=O)(=O)[N-]C(=O)C1=CN=CC(Cl)=C1	REAL250004846334	0	24	-1.0	-42.36	258.55	0.71	-41.65
CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846335	0	39	-1.0	-44.22	324.24	4.19	-40.03
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846336	0	36	-1.0	-43.90	300.04	2.70	-41.20
CC(=O)C1=NC=C(C(=O)[N-]S(=O)(=O)CCC#N)S1	REAL250004846337	0	26	-1.0	-43.05	277.78	-0.23	-43.28
CC1(C(=O)[N-]S(=O)(=O)CCC#N)CCC(=O)CC1	REAL250004846338	0	33	-1.0	-45.54	286.84	1.52	-44.02
N#CCCS(=O)(=O)[N-]C(=O)C1=NN2CCCCC2=C1	REAL250004846339	0	32	-1.0	-55.58	292.48	1.28	-54.30
CC1=C(C(=O)[N-]S(=O)(=O)CCC#N)N(C)N=C1	REAL250004846340	0	28	-1.0	-44.83	264.13	0.80	-44.03
COCC(C)(C)CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004846341	0	34	-1.0	-42.95	293.98	0.59	-42.36
CCCCCCOC(C)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846342	0	40	-1.0	-47.33	349.98	3.64	-43.69
N#CCCS(=O)(=O)[N-]C(=O)C1CCC(F)CC1	REAL250004846343	0	31	-1.0	-48.06	276.12	2.15	-45.91
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)CCC#N)=N1	REAL250004846344	0	30	-1.0	-51.78	284.93	1.50	-50.28
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)N=C1C	REAL250004846345	0	30	-1.0	-52.53	281.31	1.25	-51.28
N#CCCS(=O)(=O)[N-]C(=O)C1=NC2=CC=NC=C2C=C1	REAL250004846346	0	29	-1.0	-50.21	283.80	0.47	-49.74
C[C@]1(C(=O)[N-]S(=O)(=O)CCC#N)C[C@@H]1C1=CC=CC=C1	REAL250004846347	0	35	-1.0	-47.72	311.26	4.43	-43.29
CC1=C(CCC(=O)[N-]S(=O)(=O)CCC#N)SC=N1	REAL250004846348	0	30	-1.0	-43.65	294.12	1.10	-42.55
N#CCCS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2O1	REAL250004846349	0	33	-1.0	-50.49	301.63	3.47	-47.02
N#CCCS(=O)(=O)[N-]C(=O)CC1CC(F)(F)C1	REAL250004846350	0	28	-1.0	-43.22	270.25	1.82	-41.40
CC(OC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846351	0	31	-1.0	-51.00	295.45	0.70	-50.30
CN1N=C(C(=O)[N-]S(=O)(=O)CCC#N)C2=C1CCCC2	REAL250004846352	0	35	-1.0	-57.77	310.60	1.97	-55.80
C=CCC1(C(=O)[N-]S(=O)(=O)CCC#N)CCCC1	REAL250004846353	0	35	-1.0	-44.73	298.99	3.76	-40.97
COC1=C(C(=O)[N-]S(=O)(=O)CCC#N)C=NN1C	REAL250004846354	0	29	-1.0	-50.02	283.64	-1.01	-51.03
COC(=O)[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004846355	0	34	-1.0	-50.77	307.44	2.10	-48.67
CCCN1CC(C(=O)[N-]S(=O)(=O)CCC#N)CC1=O	REAL250004846356	0	35	-1.0	-42.70	315.08	1.23	-41.47
N#CCCS(=O)(=O)[N-]C(=O)C1CC2C=CC1C2	REAL250004846357	0	30	-1.0	-45.74	267.62	2.33	-43.41
COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C=N1	REAL250004846358	0	30	-1.0	-42.65	297.53	0.82	-41.83
CC1=CC(Cl)=NC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846359	0	27	-1.0	-40.91	274.90	1.25	-39.66
CN1C=C(C(=O)[N-]S(=O)(=O)CCC#N)C(C2CCC2)=N1	REAL250004846360	0	35	-1.0	-50.51	316.82	2.31	-48.20
N#CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(C2CC2)=C1	REAL250004846361	0	35	-1.0	-46.16	318.41	4.67	-41.49
CCCC1=C(C(=O)[N-]S(=O)(=O)CCC#N)C=CN1	REAL250004846362	0	32	-1.0	-52.66	294.31	1.82	-50.84
COC(CC(C)C)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846363	0	34	-1.0	-46.18	301.98	1.67	-44.51
COCCN1C=C(C(=O)[N-]S(=O)(=O)CCC#N)N=N1	REAL250004846364	0	31	-1.0	-47.73	301.42	-1.89	-49.62
N#CCCS(=O)(=O)[N-]C(=O)C1SCCCS1	REAL250004846365	0	27	-1.0	-48.10	271.48	1.93	-46.17
CC(C(=O)[N-]S(=O)(=O)CCC#N)C(=O)OC(C)(C)C	REAL250004846366	0	36	-1.0	-50.11	316.45	2.99	-47.12
N#CCCS(=O)(=O)[N-]C(=O)C1CCC2CC2C1	REAL250004846367	0	32	-1.0	-45.16	278.49	2.78	-42.38
CC(C)(C)C1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)N=C1	REAL250004846368	0	36	-1.0	-49.97	319.15	2.38	-47.59
CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846369	0	28	-1.0	-45.33	268.01	2.64	-42.69
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2NC=NC2=C1	REAL250004846370	0	28	-1.0	-56.32	272.45	1.62	-54.70
CC1(C(=O)[N-]S(=O)(=O)CCC#N)CC1(F)F	REAL250004846371	0	25	-1.0	-45.32	250.31	1.23	-44.09
N#CCCS(=O)(=O)[N-]C(=O)C1(OC2=CC=CC=C2)CC1	REAL250004846372	0	33	-1.0	-45.69	305.23	2.98	-42.71
COC(=O)C1=CC=NC(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004846373	0	30	-1.0	-53.49	297.82	0.76	-52.73
CC1=C(Cl)C(C(=O)[N-]S(=O)(=O)CCC#N)=NN1C	REAL250004846374	0	28	-1.0	-54.45	284.75	0.60	-53.85
CN1CC(C(=O)[N-]S(=O)(=O)CCC#N)CCC1=O	REAL250004846375	0	32	-1.0	-42.34	287.64	0.12	-42.22
CCN1CC(C(=O)[N-]S(=O)(=O)CCC#N)CCC1=O	REAL250004846376	0	35	-1.0	-42.18	309.11	1.10	-41.08
CC(CC(=O)[N-]S(=O)(=O)CCC#N)N1C=CC=N1	REAL250004846377	0	31	-1.0	-44.11	286.14	0.98	-43.13
CC1=C2OC=C(C(=O)[N-]S(=O)(=O)CCC#N)C2=CC=C1	REAL250004846378	0	31	-1.0	-52.08	296.35	2.89	-49.19
CC1CCCCC1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846379	0	34	-1.0	-43.54	281.05	2.45	-41.09
C=CCCN1C=C(C(=O)[N-]S(=O)(=O)CCC#N)N=N1	REAL250004846380	0	31	-1.0	-48.54	302.07	0.36	-48.18
N#CCCS(=O)(=O)[N-]C(=O)C1=NC2=CN=CC=C2C=C1	REAL250004846381	0	29	-1.0	-49.55	283.80	0.48	-49.07
N#CCCS(=O)(=O)[N-]C(=O)C1CCCC(F)C1	REAL250004846382	0	31	-1.0	-45.40	277.72	2.22	-43.18
CC1(C(=O)[N-]S(=O)(=O)CCC#N)CC1(F)Cl	REAL250004846383	0	25	-1.0	-41.60	260.36	1.55	-40.05
C=CCC1(C(=O)[N-]S(=O)(=O)CCC#N)CCOCC1	REAL250004846384	0	36	-1.0	-43.30	303.84	1.65	-41.65
COCC1=NOC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846385	0	28	-1.0	-46.37	276.97	-1.05	-47.42
CC1=C(C)CC(C(=O)[N-]S(=O)(=O)CCC#N)CC1	REAL250004846386	0	35	-1.0	-45.54	300.82	3.20	-42.34
N#CCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)C1	REAL250004846387	0	32	-1.0	-45.58	284.77	2.72	-42.86
COC1=CC=NC(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004846388	0	28	-1.0	-52.08	272.40	-0.58	-52.66
CCN1C=CC(C(=O)[N-]S(=O)(=O)CCC#N)=N1	REAL250004846389	0	28	-1.0	-55.05	271.98	0.51	-54.54
N#CCCS(=O)(=O)[N-]C(=O)C=CC1CCCC1	REAL250004846390	0	32	-1.0	-46.55	288.09	2.86	-43.69
N#CCCS(=O)(=O)[N-]C(=O)C1=CN2CCCCC2=C1	REAL250004846391	0	33	-1.0	-55.62	297.78	3.16	-52.46
COCC1(CC(=O)[N-]S(=O)(=O)CCC#N)CC1	REAL250004846392	0	32	-1.0	-44.58	292.86	0.66	-43.92
CN1N=C(C2CC2)N=C1CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004846393	0	34	-1.0	-49.56	318.62	2.04	-47.52
N#CCCS(=O)(=O)[N-]C(=O)C1CCC2=NC=NC=C2C1	REAL250004846394	0	33	-1.0	-43.01	299.16	2.22	-40.79
CC1(CC(=O)[N-]S(=O)(=O)CCC#N)CC1(F)Cl	REAL250004846395	0	28	-1.0	-39.13	279.71	2.11	-37.02
N#CCCS(=O)(=O)[N-]C(=O)CC1=C2C=CC=CN2N=C1	REAL250004846396	0	31	-1.0	-51.73	296.94	2.37	-49.36
CC1CCN2N=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C2C1	REAL250004846397	0	35	-1.0	-49.66	311.05	1.90	-47.76
N#CCCS(=O)(=O)[N-]C(=O)C1=COC2=CC=C(F)C=C12	REAL250004846398	0	28	-1.0	-51.53	281.34	2.28	-49.25
CC(C)CN1N=CC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846399	0	34	-1.0	-44.87	307.28	2.53	-42.34
CC1=NC=CC(CCC(=O)[N-]S(=O)(=O)CCC#N)=N1	REAL250004846400	0	32	-1.0	-45.64	301.59	1.36	-44.28
N#CCCS(=O)(=O)[N-]C(=O)C1CCCCC1C1CC1	REAL250004846401	0	38	-1.0	-44.85	311.34	3.90	-40.95
N#CCCS(=O)(=O)[N-]C(=O)C1=NN2CCOCC2=C1	REAL250004846402	0	30	-1.0	-54.24	283.41	-1.12	-55.36
CC(C)=CCCC(C)CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004846403	0	40	-1.0	-43.49	339.44	4.36	-39.13
CN1C=CC(CC(=O)[N-]S(=O)(=O)CCC#N)=N1	REAL250004846404	0	28	-1.0	-53.63	271.23	0.33	-53.30
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CC=NC=C21	REAL250004846405	0	30	-1.0	-52.22	283.33	2.38	-49.84
C=CCN1C=C(C(=O)[N-]S(=O)(=O)CCC#N)N=N1	REAL250004846406	0	28	-1.0	-49.24	280.54	-0.40	-49.64
N#CCCS(=O)(=O)[N-]C(=O)C1=CN(C2CCC2)N=N1	REAL250004846407	0	31	-1.0	-49.10	291.66	0.17	-48.93
CC(C)(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846408	0	37	-1.0	-46.18	319.10	3.53	-42.65
CC1(C(=O)[N-]S(=O)(=O)CCC#N)CCC2=CC=CC=C21	REAL250004846409	0	35	-1.0	-47.24	308.73	4.35	-42.89
N#CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCCN1C(=O)C1CC1	REAL250004846410	0	36	-1.0	-60.28	319.97	2.69	-57.59
COC(=O)C12CC(C(=O)[N-]S(=O)(=O)CCC#N)(C1)C2	REAL250004846411	0	32	-1.0	-45.55	302.76	2.15	-43.40
CC1=NN(C(C)C)C=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846412	0	34	-1.0	-48.82	309.52	1.63	-47.19
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)N=C1	REAL250004846413	0	27	-1.0	-44.38	274.94	1.11	-43.27
C[C@H](NC(=O)C1=CC=CO1)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846414	0	32	-1.0	-45.72	308.33	-0.76	-46.48
CC(C)(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004846415	0	37	-1.0	-49.98	322.97	4.31	-45.67
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2CC2)=C1	REAL250004846416	0	32	-1.0	-49.66	296.02	4.08	-45.58
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2OCCOC2=N1	REAL250004846417	0	30	-1.0	-52.09	287.15	-2.03	-54.12
N#CCCS(=O)(=O)[N-]C(=O)CCCC1=CC=C(F)C=C1	REAL250004846418	0	34	-1.0	-44.75	318.51	4.23	-40.52
CC1=NN(CC(=O)[N-]S(=O)(=O)CCC#N)C(=O)N1C	REAL250004846419	0	31	-1.0	-58.42	298.83	0.90	-57.52
N#CCCS(=O)(=O)[N-]C(=O)CC1OCC2=CC=CC=C21	REAL250004846420	0	33	-1.0	-49.72	303.67	2.56	-47.16
COC1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)O1	REAL250004846421	0	26	-1.0	-46.06	262.22	0.36	-45.70
N#CCCS(=O)(=O)[N-]C(=O)CCC1CCCCCC1	REAL250004846422	0	40	-1.0	-44.09	323.28	3.95	-40.14
CN(C)C1=CN=C(C(=O)[N-]S(=O)(=O)CCC#N)C=N1	REAL250004846423	0	31	-1.0	-50.63	291.64	-0.20	-50.83
CC(=CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846424	0	31	-1.0	-45.92	288.97	2.01	-43.91
CC(=CC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846425	0	31	-1.0	-49.44	290.59	3.07	-46.37
CC(=CC1=CC=CN=C1)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846426	0	31	-1.0	-47.12	288.93	2.01	-45.11
CC(=CC1=CC=CO1)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846427	0	29	-1.0	-47.82	276.28	2.17	-45.65
C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CCC#N)CC1	REAL250004846428	0	34	-1.0	-45.17	292.19	2.74	-42.43
N#CCCS(=O)(=O)[N-]C(=O)C1=CC2=CN=CC=C2C=C1	REAL250004846429	0	30	-1.0	-47.49	287.79	2.48	-45.01
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CCC#N)C=CN1	REAL250004846430	0	32	-1.0	-52.92	292.89	1.63	-51.29
N#CCCS(=O)(=O)[N-]C(=O)C=CC1CCCCCC1	REAL250004846431	0	38	-1.0	-46.05	317.92	3.90	-42.15
N#CCCS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2C1	REAL250004846432	0	35	-1.0	-45.47	309.35	4.23	-41.24
N#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCC1	REAL250004846433	0	32	-1.0	-46.63	289.37	3.11	-43.52
N#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004846434	0	33	-1.0	-45.73	282.48	2.85	-42.88
CN(C)C1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C=C1F	REAL250004846435	0	33	-1.0	-44.64	307.50	1.54	-43.10
CC(CC(=O)[N-]S(=O)(=O)CCC#N)N1C=CN=C1	REAL250004846436	0	31	-1.0	-40.67	286.76	2.48	-38.19
CCN1C=CC(CC(=O)[N-]S(=O)(=O)CCC#N)=N1	REAL250004846437	0	31	-1.0	-53.92	292.76	1.20	-52.72
CSC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846438	0	28	-1.0	-53.52	277.52	1.01	-52.51
N#CCCS(=O)(=O)[N-]C(=O)CC1=CN2CCCCC2=N1	REAL250004846439	0	35	-1.0	-57.34	312.19	2.88	-54.46
CSC1=CC=CC(C(=O)[N-]S(=O)(=O)CCC#N)=N1	REAL250004846440	0	28	-1.0	-48.57	286.14	1.26	-47.31
CC(=O)NCC(C)(C)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846441	0	34	-1.0	-53.51	305.28	-0.64	-54.15
N#CCCS(=O)(=O)[N-]C(=O)C1CC1C1CCCC1	REAL250004846442	0	35	-1.0	-46.93	305.53	3.64	-43.29
COC(CC(=O)[N-]S(=O)(=O)CCC#N)C(F)(F)F	REAL250004846443	0	28	-1.0	-40.71	277.18	0.43	-40.28
CSCC1(CC(=O)[N-]S(=O)(=O)CCC#N)CC1	REAL250004846444	0	32	-1.0	-43.97	302.27	2.71	-41.26
N#CCCS(=O)(=O)[N-]C(=O)C12CC3CC(C(=O)N1)C2C3	REAL250004846445	0	34	-1.0	-45.24	296.48	-0.55	-45.79
N#CCCS(=O)(=O)[N-]C(=O)CN1C=NC(C(N)=O)=N1	REAL250004846446	0	28	-1.0	-56.90	282.03	-2.59	-59.49
CC(C)(C)N1N=NC(C(=O)[N-]S(=O)(=O)CCC#N)=N1	REAL250004846447	0	32	-1.0	-50.40	302.23	-0.38	-50.78
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C2CCC2)CC1	REAL250004846448	0	41	-1.0	-44.89	339.13	4.73	-40.16
COC1=CC(C(=O)[N-]S(=O)(=O)CCC#N)=CC=C1C#N	REAL250004846449	0	30	-1.0	-43.63	296.44	1.70	-41.93
CC1=CC2=C(C(=O)[N-]S(=O)(=O)CCC#N)N=CN2C=C1	REAL250004846450	0	31	-1.0	-62.75	294.78	3.75	-59.00
N#CCCS(=O)(=O)[N-]C(=O)CC1(C#N)CCCCC1	REAL250004846451	0	35	-1.0	-49.48	301.90	2.48	-47.00
CC(C)(CC(F)(F)F)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846452	0	30	-1.0	-39.82	277.36	1.66	-38.16
CN1N=CC(C2CC2)=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846453	0	32	-1.0	-46.30	294.06	2.24	-44.06
CC1(C)OCC2CC21C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846454	0	33	-1.0	-43.28	290.75	1.07	-42.21
CC(=CC(=O)[N-]S(=O)(=O)CCC#N)C(C)(C)C	REAL250004846455	0	34	-1.0	-46.11	292.90	2.48	-43.63
CN1C=C(C=CC(=O)[N-]S(=O)(=O)CCC#N)N=N1	REAL250004846456	0	28	-1.0	-53.45	279.85	-0.35	-53.80
C=C(C)CC(NC(C)=O)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846457	0	35	-1.0	-54.07	315.56	1.21	-52.86
CCCCCC1=NNC(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004846458	0	37	-1.0	-43.50	335.78	1.96	-41.54
CC1=CC([N+](=O)[O-])=CC(C(=O)[N-]S(=O)(=O)CCC#N)=N1	REAL250004846459	0	29	-1.0	-47.60	292.80	1.37	-46.23
N#CCCS(=O)(=O)[N-]C(=O)CN1C=C(C2CC2)C=N1	REAL250004846460	0	32	-1.0	-49.99	300.71	2.14	-47.85
CN1C=NC(C=CC(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004846744	0	29	-1.0	-55.45	283.67	2.53	-52.92
N#CCCS(=O)(=O)[N-]C(=O)CC1CC=CCC1	REAL250004846745	0	32	-1.0	-44.66	281.18	2.72	-41.94
N#CCCS(=O)(=O)[N-]C(=O)C1=C(C(F)F)SC=C1	REAL250004846746	0	25	-1.0	-52.98	265.80	1.85	-51.13
CC1=CC(C)=NN1CCCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004846747	0	37	-1.0	-49.95	335.64	2.43	-47.52
N#CCCS(=O)(=O)[N-]C(=O)C1=NC=CC2=CC=CN=C21	REAL250004846748	0	29	-1.0	-62.02	281.90	0.86	-61.16
CC(C)C1CC(C(=O)[N-]S(=O)(=O)CCC#N)CCO1	REAL250004846749	0	38	-1.0	-45.36	321.39	1.84	-43.52
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCOC2	REAL250004846750	0	33	-1.0	-49.37	294.97	2.02	-47.35
N#CCCS(=O)(=O)[N-]C(=O)CC1CCCC1(F)F	REAL250004846751	0	31	-1.0	-51.07	281.89	2.23	-48.84
COC1(C(=O)[N-]S(=O)(=O)CCC#N)CS(=O)(=O)C1	REAL250004846752	0	29	-1.0	-45.77	281.32	-3.86	-49.63
N#CCCS(=O)(=O)[N-]C(=O)CC1CCC(C2CC2)O1	REAL250004846753	0	36	-1.0	-50.58	318.05	2.90	-47.68
N#CCCS(=O)(=O)[N-]C(=O)C1CC[C@@H]2C[C@@H]2CC1	REAL250004846754	0	35	-1.0	-45.00	294.40	3.38	-41.62
CC1=CC=C(C#N)C=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846755	0	29	-1.0	-44.60	283.67	2.99	-41.61
CCCCC1(C(=O)[N-]S(=O)(=O)CCC#N)CC1	REAL250004846756	0	34	-1.0	-47.22	305.07	3.11	-44.11
CC1=CC(CC(=O)[N-]S(=O)(=O)CCC#N)=NO1	REAL250004846757	0	27	-1.0	-51.85	265.36	0.76	-51.09
COC1=C(C(=O)[N-]S(=O)(=O)CCC#N)C=CN=C1F	REAL250004846758	0	28	-1.0	-45.60	277.67	0.57	-45.03
CC1=CC(Cl)=NC(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004846759	0	27	-1.0	-48.51	281.03	1.18	-47.33
CC1(C2=CC=CC=C2C(=O)[N-]S(=O)(=O)CCC#N)CC1	REAL250004846760	0	35	-1.0	-46.87	310.47	4.49	-42.38
CC(C)(C)CC(C)(C)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846761	0	39	-1.0	-47.00	306.35	2.67	-44.33
N#CCCS(=O)(=O)[N-]C(=O)C1(C#N)CCSCC1	REAL250004846762	0	30	-1.0	-39.63	284.83	1.62	-38.01
N#CCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC21CCC1	REAL250004846763	0	34	-1.0	-44.23	300.21	1.65	-42.58
CC1=NOC(CC(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004846764	0	27	-1.0	-46.07	266.13	0.76	-45.31
N#CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)N=C1N	REAL250004846765	0	32	-1.0	-42.27	299.05	0.72	-41.55
CC1=CC(C#N)=CC(C)=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846766	0	32	-1.0	-44.52	308.06	3.21	-41.31
CN1N=CC=C1[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846767	0	32	-1.0	-45.75	300.65	1.60	-44.15
N#CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CN2C=N1	REAL250004846768	0	28	-1.0	-54.10	274.70	3.33	-50.77
N#CCCS(=O)(=O)[N-]C(=O)C1=C2C=COC2=C(F)C=C1	REAL250004846769	0	28	-1.0	-47.70	278.35	2.35	-45.35
C=CC1(CC(=O)[N-]S(=O)(=O)CCC#N)CCCCC1	REAL250004846770	0	38	-1.0	-42.93	305.58	3.26	-39.67
CCOC(=O)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846771	0	31	-1.0	-44.89	297.22	1.99	-42.90
N#CCCS(=O)(=O)[N-]C(=O)C1=C2OC=CC2=CC(F)=C1	REAL250004846772	0	28	-1.0	-51.21	280.13	3.02	-48.19
CC1=C2C=C(C(=O)[N-]S(=O)(=O)CCC#N)OC2=CC=C1	REAL250004846773	0	31	-1.0	-49.89	297.28	2.91	-46.98
CC(C)N1C=CC(CC(=O)[N-]S(=O)(=O)CCC#N)=N1	REAL250004846774	0	34	-1.0	-53.95	311.45	1.73	-52.22
N#CCCS(=O)(=O)[N-]C(=O)C1=CN(C2CCC2)N=C1	REAL250004846775	0	32	-1.0	-47.88	296.53	1.66	-46.22
N#CCCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2O1	REAL250004846776	0	27	-1.0	-50.13	271.15	0.47	-49.66
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C1CCC1	REAL250004846777	0	32	-1.0	-45.86	291.31	2.47	-43.39
CC1=C(C=CC(=O)[N-]S(=O)(=O)CCC#N)SC=N1	REAL250004846778	0	28	-1.0	-46.67	283.93	0.86	-45.81
N#CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(Cl)C=C1	REAL250004846779	0	29	-1.0	-44.87	295.85	3.60	-41.27
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC2	REAL250004846780	0	30	-1.0	-56.62	281.75	2.69	-53.93
CC1=C(C(=O)[N-]S(=O)(=O)CCC#N)C=C(C(C)(C)C)O1	REAL250004846781	0	37	-1.0	-47.71	331.87	3.43	-44.28
CC1=CC(CCC(=O)[N-]S(=O)(=O)CCC#N)=NO1	REAL250004846782	0	30	-1.0	-46.76	287.50	1.49	-45.27
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846783	0	37	0.0	-36.80	302.85	2.33	-34.47
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846783	1	37	0.0	-37.40	297.91	2.21	-35.19
CC(C)N1CCCC1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846783	1	36	-1.0	-47.10	302.71	0.34	-46.76
N#CCCS(=O)(=O)[N-]C(=O)C=CC1=CN=CC(F)=C1	REAL250004846784	0	28	-1.0	-43.91	280.42	1.38	-42.53
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846785	0	32	-1.0	-44.26	285.46	0.49	-43.77
CC1=CC=CC=C1C(C)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846786	0	34	-1.0	-46.44	303.23	3.62	-42.82
COC1=CC(C(=O)[N-]S(=O)(=O)CCC#N)=NC=N1	REAL250004846787	0	27	-1.0	-45.77	269.98	-1.65	-47.42
COC1=NC=CC(C(=O)[N-]S(=O)(=O)CCC#N)=N1	REAL250004846788	0	27	-1.0	-48.17	269.82	-3.43	-51.60
N#CCCS(=O)(=O)[N-]C(=O)[C@@H]1CSCC(=O)N1	REAL250004846789	0	27	-1.0	-41.78	268.88	-1.76	-43.54
CC(C)(CC(=O)[N-]S(=O)(=O)CCC#N)C(F)F	REAL250004846790	0	30	-1.0	-40.89	272.36	1.55	-39.34
CN1C(=O)CC[C@@H]1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846791	0	29	-1.0	-45.72	268.74	-0.44	-46.16
N#CCCS(=O)(=O)[N-]C(=O)C1=CC(C(F)F)=NC=N1	REAL250004846792	0	26	-1.0	-45.19	271.07	0.78	-44.41
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)(F)F)O1	REAL250004846793	0	25	-1.0	-42.60	270.40	1.12	-41.48
N#CCCS(=O)(=O)[N-]C(=O)C1CCCCC1F	REAL250004846794	0	31	-1.0	-47.57	276.58	2.20	-45.37
CC1(C)C(C)(C)C1(C)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846795	0	37	-1.0	-46.88	303.38	2.67	-44.21
CC1=CN=C(C(=O)[N-]S(=O)(=O)CCC#N)C(C)=C1	REAL250004846796	0	30	-1.0	-50.54	280.15	1.35	-49.19
CC(C)C1(C(=O)[N-]S(=O)(=O)CCC#N)COC1	REAL250004846797	0	32	-1.0	-46.00	276.82	-0.15	-46.15
N#CCCS(=O)(=O)[N-]C(=O)CCNC(=O)C=CCl	REAL250004846798	0	29	-1.0	-48.34	299.02	-0.94	-49.28
N#CCCS(=O)(=O)[N-]C(=O)C1=C2C=COC2=CC=N1	REAL250004846799	0	27	-1.0	-53.55	267.88	0.39	-53.16
CCCC1=CC(C(=O)[N-]S(=O)(=O)CCC#N)=CC(=O)N1	REAL250004846800	0	34	-1.0	-51.26	316.20	0.96	-50.30
N#CCCS(=O)(=O)[N-]C(=O)C12CCOC1CCCC2	REAL250004846801	0	36	-1.0	-46.45	296.01	1.48	-44.97
CCOC1=CC=CC(CC(=O)[N-]S(=O)(=O)CCC#N)=N1	REAL250004846802	0	34	-1.0	-51.43	316.78	0.47	-50.96
CC1=CN=C(C(=O)[N-]S(=O)(=O)CCC#N)C=C1C	REAL250004846803	0	30	-1.0	-52.27	281.39	1.29	-50.98
C[NH+]1CCC(OCC(=O)[N-]S(=O)(=O)CCC#N)CC1	REAL250004846804	0	38	0.0	-64.65	324.73	2.30	-62.35
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C(=O)N1	REAL250004846805	0	34	-1.0	-58.69	310.19	1.24	-57.45
N#CCCS(=O)(=O)[N-]C(=O)C1=CN=C(F)C(Cl)=C1	REAL250004846806	0	24	-1.0	-38.45	264.41	0.64	-37.81
N#CCCS(=O)(=O)[N-]C(=O)C1=CN2CCCCC2=N1	REAL250004846807	0	32	-1.0	-56.46	292.41	2.00	-54.46
CC1=NC2=C(C(=O)[N-]S(=O)(=O)CCC#N)C=CNC2=N1	REAL250004846808	0	30	-1.0	-69.32	289.02	0.84	-68.48
CC1=NC2=C(C(=O)[N-]S(=O)(=O)CCC#N)C=CN=C2N1	REAL250004846808	1	30	-1.0	-58.47	289.17	0.84	-57.63
CN1N=C(C2CC2)C=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846809	0	32	-1.0	-45.81	297.61	2.23	-43.58
CCC1=C(C)C=C(C(=O)[N-]S(=O)(=O)CCC#N)C(=O)N1	REAL250004846810	0	34	-1.0	-59.84	309.74	1.08	-58.76
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC2CC2)S1	REAL250004846811	0	32	-1.0	-47.46	312.93	4.06	-43.40
N#CCCS(=O)(=O)[N-]C(=O)CC1CCCOCC1	REAL250004846812	0	35	-1.0	-43.58	292.10	0.85	-42.73
C=CCN1C=C(C(=O)[N-]S(=O)(=O)CCC#N)C=N1	REAL250004846813	0	29	-1.0	-47.62	285.55	1.10	-46.52
CC12CCC(C(=O)[N-]S(=O)(=O)CCC#N)(CC1)CO2	REAL250004846814	0	36	-1.0	-45.17	303.87	1.28	-43.89
CC1CCC(C)(C(=O)[N-]S(=O)(=O)CCC#N)CC1	REAL250004846815	0	37	-1.0	-45.73	305.55	3.04	-42.69
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CCC#N)SN=N1	REAL250004846816	0	29	-1.0	-40.21	287.22	0.37	-39.84
CC(C)CC1(C(=O)[N-]S(=O)(=O)CCC#N)COC1	REAL250004846817	0	35	-1.0	-45.92	299.43	0.71	-45.21
CC1(C2=CC=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C2)CC1	REAL250004846818	0	35	-1.0	-49.90	313.28	4.46	-45.44
CN1C=C(CC(=O)[N-]S(=O)(=O)CCC#N)N=N1	REAL250004846819	0	27	-1.0	-56.71	265.23	-0.88	-57.59
CC1=NOC(CCC(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004846820	0	30	-1.0	-43.19	287.52	1.54	-41.65
CC1(C)C(CC(=O)[N-]S(=O)(=O)CCC#N)C1(C)C	REAL250004846821	0	37	-1.0	-46.00	312.12	3.21	-42.79
CC1(C)CC2(CC(C(=O)[N-]S(=O)(=O)CCC#N)C2)C1	REAL250004846822	0	38	-1.0	-45.34	322.14	3.74	-41.60
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CCC#N)CC(C)(C)C1	REAL250004846823	0	40	-1.0	-45.94	326.16	3.61	-42.33
COC1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C(OC)=N1	REAL250004846824	0	32	-1.0	-49.35	303.94	-1.43	-50.78
CC(C)CC(C(=O)[N-]S(=O)(=O)CCC#N)C(C)C	REAL250004846825	0	39	-1.0	-44.02	319.17	3.97	-40.05
CC1(C)C2CCC(C2)C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846826	0	38	-1.0	-46.45	303.62	3.26	-43.19
N#CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(C(N)=O)=C1	REAL250004846827	0	32	-1.0	-53.41	303.75	-0.66	-54.07
C[C@@H](C(=O)[N-]S(=O)(=O)CCC#N)N1C=NN=N1	REAL250004846828	0	26	-1.0	-38.05	255.47	-0.80	-38.85
C=C(F)C1(CC(=O)[N-]S(=O)(=O)CCC#N)CCC1	REAL250004846829	0	32	-1.0	-42.59	287.32	2.55	-40.04
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1F	REAL250004846830	0	26	-1.0	-46.57	272.16	2.44	-44.13
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(C(N)=O)=C1	REAL250004846831	0	28	-1.0	-51.31	278.93	-2.95	-54.26
N#CCCS(=O)(=O)[N-]C(=O)C1=CC(C(N)=O)=CC=N1	REAL250004846832	0	28	-1.0	-59.84	277.58	-3.13	-62.97
CC1(OCC(=O)[N-]S(=O)(=O)CCC#N)CCCC1	REAL250004846833	0	35	-1.0	-48.37	302.79	2.26	-46.11
N#CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C=N1	REAL250004846834	0	30	-1.0	-54.39	288.88	2.36	-52.03
N#CCCS(=O)(=O)[N-]C(=O)CCC1CC(F)(F)C1	REAL250004846835	0	31	-1.0	-42.87	292.12	2.60	-40.27
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)N=C1F	REAL250004846836	0	27	-1.0	-49.35	269.44	0.67	-48.68
N#CCCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004846837	0	30	-1.0	-45.84	271.06	0.42	-45.42
CC1(C)CC1CCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004846838	0	34	-1.0	-44.31	302.31	3.06	-41.25
N#CCCS(=O)(=O)[N-]C(=O)COC1=CC=C(F)C=N1	REAL250004846839	0	28	-1.0	-46.23	282.03	-0.14	-46.37
CC1(C)COCC(CC(=O)[N-]S(=O)(=O)CCC#N)O1	REAL250004846840	0	36	-1.0	-48.84	311.62	0.79	-48.05
CC1(C)CC(C(=O)[N-]S(=O)(=O)CCC#N)CCO1	REAL250004846841	0	35	-1.0	-45.51	297.15	0.87	-44.64
N#CCCS(=O)(=O)[N-]C(=O)CCCCC(F)(F)F	REAL250004846842	0	30	-1.0	-42.69	291.81	2.30	-40.39
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](OC(F)F)C1	REAL250004846843	0	29	-1.0	-46.12	281.47	0.20	-45.92
CC(C)(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)CCC#N)=N1	REAL250004846844	0	36	-1.0	-51.94	321.91	2.68	-49.26
CC(C)(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846845	0	34	-1.0	-43.79	295.28	2.92	-40.87
N#CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C1CC1	REAL250004846846	0	35	-1.0	-46.65	300.79	3.43	-43.22
COC1CCCC1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846847	0	32	-1.0	-49.84	284.48	0.74	-49.10
N#CCCS(=O)(=O)[N-]C(=O)C1CC2CCCC21	REAL250004846848	0	32	-1.0	-45.14	273.74	2.56	-42.58
COC(=O)[C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004846849	0	31	-1.0	-50.35	290.68	1.53	-48.82
CCC1=NC(C(=O)[N-]S(=O)(=O)CCC#N)=CS1	REAL250004846850	0	27	-1.0	-50.80	275.95	0.28	-50.52
N#CCCS(=O)(=O)[N-]C(=O)C1CCC2CC2CC1	REAL250004846851	0	35	-1.0	-44.98	294.77	3.38	-41.60
N#CCCS(=O)(=O)[N-]C(=O)CC1CCC=CCC1	REAL250004846852	0	35	-1.0	-43.83	295.14	3.23	-40.60
N#CCCS(=O)(=O)[N-]C(=O)C1=CCCOCC1	REAL250004846853	0	30	-1.0	-46.75	269.70	0.51	-46.24
CC1(C)CCC=C(C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004846854	0	35	-1.0	-47.92	298.46	3.14	-44.78
COCC1(C(=O)[N-]S(=O)(=O)CCC#N)CCCCO1	REAL250004846855	0	36	-1.0	-47.33	309.60	0.04	-47.29
N#CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1	REAL250004846856	0	28	-1.0	-47.11	274.00	1.32	-45.79
CSC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004846857	0	32	-1.0	-48.59	306.66	3.49	-45.10
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)O1	REAL250004846858	0	29	-1.0	-49.13	282.65	2.31	-46.82
COC1=CC=C(CC(=O)[N-]S(=O)(=O)CCC#N)C(C)=C1	REAL250004846859	0	35	-1.0	-46.02	315.44	2.37	-43.65
CN1N=C(C(=O)[N-]S(=O)(=O)CCC#N)C=C1C(F)F	REAL250004846860	0	28	-1.0	-52.01	279.87	0.30	-51.71
N#CCCS(=O)(=O)[N-]C(=O)C1=CN=C2SCCN12	REAL250004846861	0	27	-1.0	-48.99	273.63	1.10	-47.89
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004846862	0	33	-1.0	-48.11	284.75	3.22	-44.89
CC1CC2CC2CC1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846863	0	35	-1.0	-45.92	297.20	3.20	-42.72
CCCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846864	0	34	-1.0	-47.15	302.55	4.08	-43.07
CC(=O)N1CSC[C@H]1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846865	0	30	-1.0	-55.11	287.82	0.97	-54.14
CN1C=CC(=O)C(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004846866	0	28	-1.0	-64.58	271.68	1.49	-63.09
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2SC=NC2=C1	REAL250004846867	0	27	-1.0	-50.33	277.84	1.37	-48.96
N#CCCS(=O)(=O)[N-]C(=O)CC1=NOC(C2CC2)=C1	REAL250004846868	0	31	-1.0	-51.64	297.00	2.35	-49.29
N#CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004846869	0	29	-1.0	-47.49	279.13	3.08	-44.41
N#CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1Cl	REAL250004846870	0	29	-1.0	-48.98	293.38	3.51	-45.47
N#CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC(F)=C1	REAL250004846871	0	29	-1.0	-46.23	285.54	3.15	-43.08
COC1=CC(C#N)=CC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846872	0	30	-1.0	-47.94	294.91	2.78	-45.16
N#CCCS(=O)(=O)[N-]C(=O)COC1CCCCCC1	REAL250004846873	0	38	-1.0	-47.10	317.86	2.92	-44.18
N#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004846874	0	35	-1.0	-45.26	289.73	3.13	-42.13
COC1(C(=O)[N-]S(=O)(=O)CCC#N)CCCCCC1	REAL250004846875	0	38	-1.0	-45.09	305.98	1.80	-43.29
CC(=O)NC(C)(C(=O)[N-]S(=O)(=O)CCC#N)C(C)C	REAL250004846876	0	37	-1.0	-43.08	311.94	0.20	-42.88
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1CCC1	REAL250004846877	0	35	-1.0	-49.85	307.81	4.42	-45.43
CC1(C2=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C=C2)CC1	REAL250004846878	0	35	-1.0	-48.09	313.26	4.47	-43.62
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC2CC2)C=C1	REAL250004846879	0	33	-1.0	-47.30	307.28	2.96	-44.34
N#CCCS(=O)(=O)[N-]C(=O)C1=NC=CC2=NC=NC=C21	REAL250004846880	0	28	-1.0	-44.83	273.57	0.16	-44.67
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004846881	0	27	-1.0	-44.85	265.36	0.53	-44.32
CN1N=CC(Cl)=C1CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004846882	0	28	-1.0	-44.56	285.97	0.58	-43.98
N#CCCS(=O)(=O)[N-]C(=O)C1=CN2CCOCC2=C1	REAL250004846883	0	31	-1.0	-52.96	288.72	0.75	-52.21
N#CCCS(=O)(=O)[N-]C(=O)CC1CCC2CC2C1	REAL250004846884	0	35	-1.0	-44.76	296.77	3.42	-41.34
CC1=NSC(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004846885	0	24	-1.0	-43.68	254.56	0.13	-43.55
N#CCCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2C=N1	REAL250004846886	0	28	-1.0	-61.54	273.34	3.10	-58.44
CC1=CC=CN2N=C(C(=O)[N-]S(=O)(=O)CCC#N)C=C12	REAL250004846887	0	31	-1.0	-56.98	297.37	2.17	-54.81
CN1N=CC2=NC=C(C(=O)[N-]S(=O)(=O)CCC#N)C=C21	REAL250004846888	0	30	-1.0	-44.62	290.97	0.03	-44.59
CCOCCOCCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004846889	0	35	-1.0	-44.76	320.19	-0.15	-44.91
CC1(OCC(=O)[N-]S(=O)(=O)CCC#N)CCOCC1	REAL250004846890	0	36	-1.0	-48.07	308.96	0.49	-47.58
N#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCCO1	REAL250004846891	0	33	-1.0	-49.87	298.22	1.33	-48.54
CC1(C(=O)[N-]S(=O)(=O)CCC#N)CCNC(=O)C1	REAL250004846892	0	32	-1.0	-49.94	284.72	-1.55	-51.49
CC1=CSC(CC(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004846893	0	28	-1.0	-44.62	281.07	2.35	-42.27
CC(=O)N[C@@H](C(=O)[N-]S(=O)(=O)CCC#N)C(C)(C)C	REAL250004846894	0	37	-1.0	-42.42	313.79	0.61	-41.81
N#CCCS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004846895	0	29	-1.0	-41.09	281.45	2.41	-38.68
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1CC1	REAL250004846896	0	32	-1.0	-49.10	290.60	3.99	-45.11
N#CCCS(=O)(=O)[N-]C(=O)C=CC1=NC=CS1	REAL250004846897	0	25	-1.0	-46.27	266.76	0.44	-45.83
COC1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C=C1C	REAL250004846898	0	32	-1.0	-48.45	296.28	2.04	-46.41
COC1=C(C(=O)[N-]S(=O)(=O)CCC#N)C=CS1	REAL250004846899	0	26	-1.0	-53.92	267.89	1.22	-52.70
N#CCCS(=O)(=O)[N-]C(=O)C1C(F)(F)C12CCC2	REAL250004846900	0	29	-1.0	-44.85	277.93	2.43	-42.42
COCC1(CC(=O)[N-]S(=O)(=O)CCC#N)CCCC1	REAL250004846901	0	38	-1.0	-44.87	318.71	1.80	-43.07
C#CCC1(C(=O)[N-]S(=O)(=O)CCC#N)CCCCO1	REAL250004846902	0	34	-1.0	-45.94	301.55	1.84	-44.10
N#CCCS(=O)(=O)[N-]C(=O)C1=NN2C=CNC(=O)C2=C1	REAL250004846903	0	28	-1.0	-59.71	281.00	-1.47	-61.18
CN(C)C(=O)CCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004846904	0	31	-1.0	-45.74	286.57	-0.14	-45.88
C[C@H](CC1CCCCC1)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846905	0	40	-1.0	-44.85	328.23	4.06	-40.79
CC1=CC(COCC(=O)[N-]S(=O)(=O)CCC#N)=NO1	REAL250004846906	0	31	-1.0	-47.64	299.86	1.02	-46.62
CCCN1C=C(C(=O)[N-]S(=O)(=O)CCC#N)C(C)=N1	REAL250004846907	0	34	-1.0	-48.53	312.35	1.88	-46.65
CCCN1N=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C1C	REAL250004846908	0	34	-1.0	-47.66	310.93	1.78	-45.88
N#CCCS(=O)(=O)[N-]C(=O)COCC(F)(F)F	REAL250004846909	0	25	-1.0	-47.21	263.33	0.26	-46.95
CC(C)(C(=O)[N-]S(=O)(=O)CCC#N)C1CCCO1	REAL250004846910	0	35	-1.0	-42.68	297.48	0.99	-41.69
N#CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC1(CCC1)C2	REAL250004846911	0	39	-1.0	-45.20	333.64	4.58	-40.62
N#CCCS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=NC=C1	REAL250004846912	0	27	-1.0	-47.79	276.58	1.45	-46.34
N#CCCS(=O)(=O)[N-]C(=O)C1=COC2=C1COC2	REAL250004846913	0	27	-1.0	-48.68	265.64	-0.66	-49.34
C=CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846914	0	32	-1.0	-47.71	294.52	3.88	-43.83
CC1(C)C2CCC1(C(=O)[N-]S(=O)(=O)CCC#N)CC2	REAL250004846915	0	38	-1.0	-46.87	304.86	3.10	-43.77
N#CCCS(=O)(=O)[N-]C(=O)C1(C2CCCO2)CCC1	REAL250004846916	0	36	-1.0	-49.39	305.58	2.69	-46.70
N#CCCS(=O)(=O)[N-]C(=O)[C@]12CC(=O)N[C@H]1CCCC2	REAL250004846917	0	36	-1.0	-47.84	308.31	-0.46	-48.30
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CCC2)N=C1	REAL250004846918	0	34	-1.0	-45.86	307.62	2.73	-43.13
N#CCCS(=O)(=O)[N-]C(=O)CN1C=C(C#N)C=N1	REAL250004846919	0	26	-1.0	-47.28	270.65	0.46	-46.82
CC1=CN2C=C(C(=O)[N-]S(=O)(=O)CCC#N)SC2=N1	REAL250004846920	0	28	-1.0	-43.86	287.65	2.36	-41.50
N#CCCS(=O)(=O)[N-]C(=O)CCC1=CON=C1	REAL250004846921	0	27	-1.0	-43.22	265.58	0.77	-42.45
CC1=CC(C2CC2)=NC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846922	0	34	-1.0	-45.49	307.79	2.88	-42.61
N#CCCS(=O)(=O)[N-]C(=O)C1C2CCOCC21	REAL250004846923	0	30	-1.0	-46.85	273.01	0.50	-46.35
N#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=NC=C1	REAL250004846924	0	31	-1.0	-46.07	292.15	2.18	-43.89
CCC1=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C(C)O1	REAL250004846927	0	31	-1.0	-47.62	290.95	2.26	-45.36
CCC(F)(F)C(C)(C)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846928	0	33	-1.0	-51.22	292.56	2.10	-49.12
CN1N=NC2=CC=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C21	REAL250004846929	0	30	-1.0	-45.01	284.69	0.07	-44.94
CC1OCCC1(F)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846930	0	29	-1.0	-41.98	270.08	-0.34	-42.32
CN1C=CC([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)CCC#N)=N1	REAL250004846931	0	32	-1.0	-54.05	301.97	1.70	-52.35
N#CCCS(=O)(=O)[N-]C(=O)C1=COC2=C1C(=O)NCC2	REAL250004846932	0	30	-1.0	-66.87	286.11	-0.23	-67.10
COC(C(=O)[N-]S(=O)(=O)CCC#N)C1CCCOC1	REAL250004846933	0	36	-1.0	-46.86	311.13	1.04	-45.82
CN1C=CC2=CC(C(=O)[N-]S(=O)(=O)CCC#N)=CC=C21	REAL250004846934	0	32	-1.0	-54.12	300.46	3.75	-50.37
N#CCCS(=O)(=O)[N-]C(=O)C1=C(F)C=C2OC=CC2=C1	REAL250004846935	0	28	-1.0	-51.31	278.68	2.38	-48.93
CCC(C)(C)CCCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004846936	0	39	-1.0	-44.10	321.64	3.33	-40.77
CCCC1=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C(C)O1	REAL250004846938	0	34	-1.0	-47.26	312.48	3.03	-44.23
CN1C=CC2=CC=NC(C(=O)[N-]S(=O)(=O)CCC#N)=C21	REAL250004846939	0	31	-1.0	-54.21	293.13	1.45	-52.76
CCC1=C(C(=O)[N-]S(=O)(=O)CCC#N)OC=N1	REAL250004846940	0	27	-1.0	-46.38	263.41	-2.10	-48.48
N#CCCS(=O)(=O)[N-]C(=O)C1=C(C2CCC2)OC=N1	REAL250004846941	0	31	-1.0	-50.93	289.77	-0.71	-51.64
CC(C)(C)C1=CN=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004846942	0	36	-1.0	-46.41	318.30	2.50	-43.91
N#CCCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2N=C1	REAL250004846943	0	29	-1.0	-49.92	283.14	0.48	-49.44
CC1=C(C(=O)[N-]S(=O)(=O)CCC#N)N=CS1	REAL250004846944	0	24	-1.0	-49.78	249.57	-0.44	-50.22
CC1(C)CC(C)(C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004846945	0	34	-1.0	-45.88	291.58	2.30	-43.58
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CCC#N)N(C)N=C1	REAL250004846946	0	34	-1.0	-45.64	305.13	2.14	-43.50
N#CCCS(=O)(=O)[N-]C(=O)C1=CSC2=NC=CN12	REAL250004846947	0	25	-1.0	-43.20	262.15	1.76	-41.44
CSC(C(=O)[N-]S(=O)(=O)CCC#N)C(C)C	REAL250004846948	0	31	-1.0	-43.13	288.25	1.98	-41.15
N#CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C(N)=O)C=N1	REAL250004846949	0	27	-1.0	-43.78	274.47	-4.93	-48.71
CN1N=C(C2CCC2)C=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846950	0	35	-1.0	-45.68	313.10	2.67	-43.01
CC1=CC(C(=O)[N-]S(=O)(=O)CCC#N)=CC(C)=N1	REAL250004846951	0	30	-1.0	-46.29	285.20	1.43	-44.86
N#CCCS(=O)(=O)[N-]C(=O)[C@]1(F)C[C@H]1C1=CC=CC=C1	REAL250004846952	0	32	-1.0	-45.70	302.47	3.94	-41.76
CC(C(=O)[N-]S(=O)(=O)CCC#N)C1=CC=C(F)C=C1	REAL250004846953	0	31	-1.0	-43.09	292.53	3.15	-39.94
N#CCCS(=O)(=O)[N-]C(=O)C1CCCC2=NC=NN21	REAL250004846954	0	31	-1.0	-49.13	284.35	2.16	-46.97
N#CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C(F)(F)F	REAL250004846955	0	31	-1.0	-43.99	289.92	2.38	-41.61
CCOC1=CC=C(CC(=O)[N-]S(=O)(=O)CCC#N)N=C1	REAL250004846956	0	34	-1.0	-50.04	314.09	1.14	-48.90
COCC1(C(=O)[N-]S(=O)(=O)CCC#N)CCCO1	REAL250004846957	0	33	-1.0	-48.99	297.37	-0.90	-49.89
CC1(C)C2CCC1(C(=O)[N-]S(=O)(=O)CCC#N)CC2	REAL250004846958	0	38	-1.0	-46.87	304.86	3.10	-43.77
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846959	0	29	-1.0	-53.54	273.93	1.21	-52.33
C#CC1(C(=O)[N-]S(=O)(=O)CCC#N)CCCC1	REAL250004846960	0	30	-1.0	-46.67	277.36	2.39	-44.28
CN1C=CC(C(C)(C)C(=O)[N-]S(=O)(=O)CCC#N)=N1	REAL250004846961	0	34	-1.0	-49.58	308.86	1.38	-48.20
CC1(C(=O)[N-]S(=O)(=O)CCC#N)CC(C#N)C1	REAL250004846962	0	29	-1.0	-56.24	271.04	1.53	-54.71
CCC1=NN(C)C(CC)=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846963	0	37	-1.0	-51.25	335.85	2.12	-49.13
N#CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)N=C1	REAL250004846964	0	28	-1.0	-45.31	280.42	1.26	-44.05
N#CCCS(=O)(=O)[N-]C(=O)C1(N2C=CN=N2)CC1	REAL250004846965	0	28	-1.0	-41.10	269.51	0.37	-40.73
N#CCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)CC2	REAL250004846966	0	35	-1.0	-47.15	291.79	2.92	-44.23
N#CCCS(=O)(=O)[N-]C(=O)C1=CC2=NC=NN2C=C1	REAL250004846967	0	27	-1.0	-45.61	268.85	2.39	-43.22
N#CCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]2C[C@@H]1CO2	REAL250004846968	0	33	-1.0	-45.75	279.24	0.60	-45.15
CN1N=CC2=C(C(=O)[N-]S(=O)(=O)CCC#N)N=CN=C21	REAL250004846969	0	29	-1.0	-44.77	284.58	0.71	-44.06
CC1=CC=C(Cl)C(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004846970	0	28	-1.0	-48.53	280.75	3.13	-45.40
CCC(CCOC)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846971	0	34	-1.0	-45.50	297.38	1.22	-44.28
CN1N=CC=C1CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004846972	0	28	-1.0	-46.06	269.48	0.08	-45.98
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CCF	REAL250004846973	0	28	-1.0	-42.50	274.15	1.12	-41.38
CCC1=C(C(=O)[N-]S(=O)(=O)CCC#N)N=CS1	REAL250004846974	0	27	-1.0	-50.27	271.05	0.32	-49.95
N#CCCS(=O)(=O)[N-]C(=O)C1=CN=C2SC=CN12	REAL250004846975	0	25	-1.0	-49.41	263.37	1.62	-47.79
CC1=NC=C(CCC(=O)[N-]S(=O)(=O)CCC#N)S1	REAL250004846976	0	30	-1.0	-43.93	297.31	1.31	-42.62
CC1(C(=O)[N-]S(=O)(=O)CCC#N)CC2=CC=CC=C2C1	REAL250004846977	0	35	-1.0	-46.03	311.38	4.13	-41.90
CCCN1C=CC(C(=O)[N-]S(=O)(=O)CCC#N)=N1	REAL250004846978	0	31	-1.0	-54.69	293.50	1.26	-53.43
CCC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846979	0	34	-1.0	-45.36	305.70	2.42	-42.94
C[C@H](CC(F)(F)F)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846980	0	27	-1.0	-39.55	263.83	1.24	-38.31
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846981	0	29	-1.0	-49.72	271.85	2.80	-46.92
N#CCCS(=O)(=O)[N-]C(=O)C1(CC(F)F)CCC1	REAL250004846982	0	31	-1.0	-48.06	283.38	2.10	-45.96
N#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(F)F	REAL250004846983	0	29	-1.0	-40.24	274.16	2.31	-37.93
N#CCCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCCC2)O1	REAL250004846984	0	32	-1.0	-50.16	292.76	2.57	-47.59
N#CCCS(=O)(=O)[N-]C(=O)CN1CCNC(=O)C1	REAL250004846985	0	31	-1.0	-44.63	276.42	-4.49	-49.12
CC1CC(=O)NC1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846986	0	29	-1.0	-45.70	271.99	-1.91	-47.61
CCC1CC(C(=O)[N-]S(=O)(=O)CCC#N)CCC1=O	REAL250004846987	0	36	-1.0	-44.14	310.87	2.62	-41.52
N#CCCS(=O)(=O)[N-]C(=O)C1=C2C=COC2=CC=C1F	REAL250004846988	0	28	-1.0	-55.88	282.22	2.17	-53.71
N#CCCS(=O)(=O)[N-]C(=O)C1(C#N)CC12CCOCC2	REAL250004846989	0	34	-1.0	-42.69	307.73	1.18	-41.51
N#CCCS(=O)(=O)[N-]C(=O)C1(C#N)CC12CCC2	REAL250004846990	0	30	-1.0	-43.04	286.80	2.54	-40.50
N#CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCOC2	REAL250004846991	0	33	-1.0	-45.36	291.13	0.70	-44.66
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=N1	REAL250004846992	0	31	-1.0	-52.92	288.19	1.95	-50.97
CC1(C)CC(=O)NCC1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846993	0	35	-1.0	-41.66	298.25	-0.94	-42.60
N#CCCS(=O)(=O)[N-]C(=O)C1=COC2=C1CCCC2	REAL250004846994	0	32	-1.0	-51.11	291.29	2.56	-48.55
CCC1(CC)CC(C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004846995	0	37	-1.0	-45.75	309.41	3.12	-42.63
CC1(C)[C@@H]2C[C@@H](C(=O)[N-]S(=O)(=O)CCC#N)C[C@@H]21	REAL250004846996	0	35	-1.0	-46.22	297.39	3.16	-43.06
N#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=N1	REAL250004846997	0	31	-1.0	-52.39	292.46	2.11	-50.28
COC1=CC=NC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846998	0	28	-1.0	-51.48	269.45	0.59	-50.89
N#CCCS(=O)(=O)[N-]C(=O)C1=NN2CCNC(=O)C2=C1	REAL250004846999	0	30	-1.0	-58.15	289.83	-2.76	-60.91
CC(=O)OCCCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004847000	0	30	-1.0	-46.38	287.69	1.32	-45.06
CC(=O)NC(CC(C)C)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004847001	0	37	-1.0	-42.63	323.25	0.65	-41.98
CC1=C(C)OC(CCC(=O)[N-]S(=O)(=O)CCC#N)=N1	REAL250004847002	0	33	-1.0	-46.52	309.16	-0.49	-47.01
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CNC2=O	REAL250004847003	0	30	-1.0	-44.19	287.52	-0.61	-44.80
N#CCCS(=O)(=O)[N-]C(=O)C1=CN(C2COC2)N=N1	REAL250004847004	0	29	-1.0	-51.00	282.80	-2.67	-53.67
N#CCCS(=O)(=O)[N-]C(=O)C1=NN(CCF)C=C1	REAL250004847005	0	28	-1.0	-52.53	278.57	0.64	-51.89
N#CCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(F)N=C1	REAL250004847006	0	30	-1.0	-42.97	291.86	1.53	-41.44
N#CCCS(=O)(=O)[N-]C(=O)C12OC3C4COCC3C1C42	REAL250004847007	0	33	-1.0	-51.56	292.83	-0.39	-51.95
CC1(C(=O)[N-]S(=O)(=O)CCC#N)CCC(=O)C1	REAL250004847008	0	30	-1.0	-41.53	274.29	1.06	-40.47
CC1=NC=C(CC(=O)[N-]S(=O)(=O)CCC#N)S1	REAL250004847009	0	27	-1.0	-45.15	275.92	0.54	-44.61
CCCC(CC)CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004847010	0	36	-1.0	-44.32	305.15	2.95	-41.37
N#CCCS(=O)(=O)[N-]C(=O)C1=COC2=C1CSC2	REAL250004847011	0	27	-1.0	-47.66	275.84	1.51	-46.15
CC1=CC=C2OC=C(C(=O)[N-]S(=O)(=O)CCC#N)C2=C1	REAL250004847012	0	31	-1.0	-52.63	296.34	2.89	-49.74
CC1=CC=C2C(C(=O)[N-]S(=O)(=O)CCC#N)=COC2=C1	REAL250004847013	0	31	-1.0	-51.47	296.31	2.89	-48.58
N#CCCS(=O)(=O)[N-]C(=O)C1C(F)(F)C12CC2	REAL250004847014	0	26	-1.0	-45.20	265.17	1.99	-43.21
N#CCCS(=O)(=O)[N-]C(=O)C(F)C1=CC=C(F)C=C1	REAL250004847015	0	28	-1.0	-43.41	279.52	2.66	-40.75
C=CCOC(=O)NCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004847016	0	30	-1.0	-41.30	293.45	-1.82	-43.12
COCC1=C(C(=O)[N-]S(=O)(=O)CCC#N)OC=C1	REAL250004847017	0	29	-1.0	-47.35	281.48	-0.30	-47.65
N#CCCS(=O)(=O)[N-]C(=O)C1=CN(CCCF)N=N1	REAL250004847018	0	30	-1.0	-51.30	295.84	-0.05	-51.35
CN1N=CC2=C1SC(C(=O)[N-]S(=O)(=O)CCC#N)=C2	REAL250004847019	0	28	-1.0	-47.21	287.60	1.02	-46.19
N#CCCS(=O)(=O)[N-]C(=O)C1CC2C=CCC(C2)C1	REAL250004847020	0	36	-1.0	-42.29	276.97	4.24	-38.05
COC1=CN=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004847021	0	28	-1.0	-46.71	271.35	-0.54	-47.25
N#CCCS(=O)(=O)[N-]C(=O)C[C@H]1COC(=O)N1	REAL250004847022	0	27	-1.0	-45.29	260.89	-3.08	-48.37
CC1=CNC(CCC(=O)[N-]S(=O)(=O)CCC#N)=N1	REAL250004847023	0	31	-1.0	-47.02	291.91	0.64	-46.38
COC(C(=O)[N-]S(=O)(=O)CCC#N)C1CC(F)(F)C1	REAL250004847024	0	32	-1.0	-44.64	303.23	1.91	-42.73
N#CCCS(=O)(=O)[N-]C(=O)COC1CCCOC1	REAL250004847025	0	33	-1.0	-46.70	296.73	0.09	-46.61
CC(C)(C)C1(C)CC(C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004847026	0	40	-1.0	-45.95	322.85	3.35	-42.60
CC1=CC(CCC(=O)[N-]S(=O)(=O)CCC#N)=NN1C	REAL250004847027	0	34	-1.0	-49.70	313.76	1.57	-48.13
CN1N=C(C(=O)[N-]S(=O)(=O)CCC#N)C=C1F	REAL250004847028	0	25	-1.0	-47.42	257.14	-0.41	-47.83
CC1(C)C(C(=O)[N-]S(=O)(=O)CCC#N)C1(F)F	REAL250004847029	0	28	-1.0	-43.56	266.25	1.61	-41.95
N#CCCS(=O)(=O)[N-]C(=O)[C@]12CCC[C@H]1CC(=O)C2	REAL250004847030	0	34	-1.0	-50.52	296.81	2.13	-48.39
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=O)NCC2=C1	REAL250004847031	0	30	-1.0	-47.52	289.06	-0.53	-48.05
N#CCCS(=O)(=O)[N-]C(=O)C1=NC=C(Cl)C=N1	REAL250004847032	0	23	-1.0	-48.47	255.08	-0.23	-48.70
CCC1=C(C(=O)[N-]S(=O)(=O)CCC#N)C=NN1CC	REAL250004847033	0	34	-1.0	-48.81	310.88	1.73	-47.08
N#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)C=C1F	REAL250004847034	0	29	-1.0	-44.35	295.49	2.99	-41.36
CCC(CC(=O)[N-]S(=O)(=O)CCC#N)C1CC1	REAL250004847035	0	34	-1.0	-43.45	294.88	2.95	-40.50
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCOCC2=C1	REAL250004847036	0	33	-1.0	-49.25	300.54	2.06	-47.19
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C=C1F	REAL250004847037	0	30	-1.0	-51.18	292.59	2.48	-48.70
N#CCCS(=O)(=O)[N-]C(=O)C1CC2(CC(=O)N2)C1	REAL250004847038	0	30	-1.0	-46.40	281.95	-2.07	-48.47
N#CCCS(=O)(=O)[N-]C(=O)C1CCC2=NN=NN2C1	REAL250004847039	0	30	-1.0	-40.41	279.26	-0.40	-40.81
COCN1N=CC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004847040	0	29	-1.0	-46.97	279.60	-1.26	-48.23
N#CCCS(=O)(=O)[N-]C(=O)CN1N=NN=C1C1CC1	REAL250004847041	0	30	-1.0	-47.72	290.97	0.47	-47.25
CCN1C=C(Cl)C(C(=O)[N-]S(=O)(=O)CCC#N)=N1	REAL250004847042	0	28	-1.0	-53.55	287.12	1.00	-52.55
N#CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=N1	REAL250004847043	0	27	-1.0	-46.61	271.49	1.39	-45.22
CCC(C(=O)[N-]S(=O)(=O)CCC#N)C1CCOCC1	REAL250004847044	0	38	-1.0	-45.50	310.14	1.44	-44.06
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@](O)(C#N)C1	REAL250004847045	0	27	-1.0	-43.15	267.27	-2.25	-45.40
N#CCCS(=O)(=O)[N-]C(=O)CCC1CCC(=O)NC1	REAL250004847046	0	35	-1.0	-45.70	308.65	-0.44	-46.14
N#CCCS(=O)(=O)[N-]C(=O)C1=CON=C1C1CCC1	REAL250004847047	0	31	-1.0	-44.95	290.86	1.96	-42.99
N#CCCS(=O)(=O)[N-]C(=O)C(F)CC1CCCC1	REAL250004847048	0	34	-1.0	-43.74	301.07	3.00	-40.74
N#CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCCO2	REAL250004847049	0	33	-1.0	-48.69	291.82	0.91	-47.78
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CNC(=O)C2=C1	REAL250004847050	0	30	-1.0	-59.10	289.02	-0.53	-59.63
N#CCCS(=O)(=O)[N-]C(=O)C1CNC(=O)CC12CCC2	REAL250004847051	0	36	-1.0	-47.43	308.03	-0.22	-47.65
COC1C[C@@H]2CC(C(=O)[N-]S(=O)(=O)CCC#N)C[C@H]12	REAL250004847052	0	36	-1.0	-45.01	309.77	1.54	-43.47
CC1=CC2=C(C(=O)[N-]S(=O)(=O)CCC#N)C=CC=C2O1	REAL250004847053	0	31	-1.0	-53.17	293.85	3.11	-50.06
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1CCC2=CC=CC=C21	REAL250004847054	0	32	-1.0	-46.79	288.88	3.88	-42.91
CC1(C)C2CCC1(CC(=O)[N-]S(=O)(=O)CCC#N)CC2	REAL250004847055	0	41	-1.0	-45.38	323.74	3.84	-41.54
N#CCCS(=O)(=O)[N-]C(=O)C1CCC2(CCC2)CC1	REAL250004847056	0	38	-1.0	-45.37	315.21	3.77	-41.60
N#CCCS(=O)(=O)[N-]C(=O)C1=C2C=CSC2=CC=C1	REAL250004847057	0	28	-1.0	-49.47	279.46	3.27	-46.20
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2C=CSC2=C1	REAL250004847058	0	28	-1.0	-49.38	283.71	3.36	-46.02
CC1CCC(C)(C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004847059	0	34	-1.0	-46.36	292.16	2.61	-43.75
CCC1=C(C(=O)[N-]S(=O)(=O)CCC#N)C(C)=CO1	REAL250004847060	0	31	-1.0	-50.36	294.57	2.10	-48.26
N#CCCS(=O)(=O)[N-]C(=O)C12CCCC1CCC2	REAL250004847061	0	35	-1.0	-47.93	292.74	3.05	-44.88
COC1=CC(C(=O)[N-]S(=O)(=O)CCC#N)=CC(C)=N1	REAL250004847062	0	31	-1.0	-45.60	295.78	-0.69	-46.29
COCCC(C)(C)CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004847063	0	37	-1.0	-42.02	310.28	0.94	-41.08
CCSC(C)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004847064	0	28	-1.0	-46.43	272.17	1.48	-44.95
N#CCCS(=O)(=O)[N-]C(=O)CC1COCCO1	REAL250004847065	0	30	-1.0	-48.13	274.19	-0.52	-48.65
CC(C)(CC(=O)[N-]S(=O)(=O)CCC#N)C(C)(F)F	REAL250004847066	0	33	-1.0	-41.61	286.13	1.94	-39.67
CCC1(C)CC(C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004847067	0	34	-1.0	-45.77	293.41	2.61	-43.16
N#CCCS(=O)(=O)[N-]C(=O)CCC=CBr	REAL250004847068	0	25	-1.0	-41.38	264.97	1.63	-39.75
CC(CC(=O)[N-]S(=O)(=O)CCC#N)C(F)F	REAL250004847069	0	27	-1.0	-42.20	258.36	1.14	-41.06
CC1=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C(C)C=N1	REAL250004847070	0	30	-1.0	-44.66	279.79	1.43	-43.23
CC1=CC(F)=CC(C(C)C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004847071	0	34	-1.0	-46.77	313.96	3.81	-42.96
N#CCCS(=O)(=O)[N-]C(=O)C1CCCC2=CC=NN21	REAL250004847072	0	32	-1.0	-50.07	289.54	1.46	-48.61
N#CCCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCC2=C1	REAL250004847073	0	31	-1.0	-48.08	287.34	2.07	-46.01
CC1=NC(C2CC2)=NC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004847074	0	33	-1.0	-42.45	305.54	2.23	-40.22
CC1(C)CCOC1CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004847075	0	35	-1.0	-49.21	300.85	1.49	-47.72
CC1=NN=C(CCC(=O)[N-]S(=O)(=O)CCC#N)N1C	REAL250004847076	0	33	-1.0	-49.49	306.00	2.21	-47.28
CCC1=NC=C(C(=O)[N-]S(=O)(=O)CCC#N)C(C)=N1	REAL250004847077	0	32	-1.0	-41.92	296.52	1.15	-40.77
N#CCCS(=O)(=O)[N-]C(=O)[C@@H]1CO[C@@H]2CCCC[C@@H]21	REAL250004847078	0	36	-1.0	-46.87	299.44	1.25	-45.62
N#CCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]2[C@@H](C1)C2(F)F	REAL250004847079	0	32	-1.0	-46.64	287.89	2.87	-43.77
CC1=CC(C(=O)[N-]S(=O)(=O)CCC#N)=NC(C)=N1	REAL250004847080	0	29	-1.0	-47.36	281.18	0.44	-46.92
N#CCCS(=O)(=O)[N-]C(=O)C1(C2CCCCO2)CC1	REAL250004847081	0	36	-1.0	-45.21	310.39	2.25	-42.96
CC1=C(C(=O)[N-]S(=O)(=O)CCC#N)C=NS1	REAL250004847082	0	24	-1.0	-41.85	249.96	0.36	-41.49
CC1(C)OCC2=C(C(=O)[N-]S(=O)(=O)CCC#N)NN=C21	REAL250004847083	0	33	-1.0	-43.64	305.39	-1.11	-44.75
N#CCCS(=O)(=O)[N-]C(=O)C=CC1=CN=CC=N1	REAL250004847084	0	27	-1.0	-47.83	271.35	-0.27	-48.10
N#CCCS(=O)(=O)[N-]C(=O)C1=CN(C2CCCC2)N=C1	REAL250004847085	0	35	-1.0	-47.70	314.04	2.33	-45.37
CCCC1=NC(C(=O)[N-]S(=O)(=O)CCC#N)=CS1	REAL250004847086	0	30	-1.0	-50.53	297.42	1.06	-49.47
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)CCC#N)=C1Cl	REAL250004847087	0	28	-1.0	-44.22	282.59	1.23	-42.99
N#CCCS(=O)(=O)[N-]C(=O)C1=CN=C(F)C(F)=C1	REAL250004847088	0	24	-1.0	-38.10	254.51	0.19	-37.91
COC(=O)C(OC)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004847089	0	28	-1.0	-47.94	276.60	0.13	-47.81
COC(=O)[C@@H]1C[C@]1(C)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004847090	0	31	-1.0	-54.00	295.23	1.52	-52.48
N#CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC2=CC=CC=C21	REAL250004847091	0	32	-1.0	-46.75	288.76	3.90	-42.85
COC1=CC=NC(C(=O)[N-]S(=O)(=O)CCC#N)=C1F	REAL250004847092	0	28	-1.0	-56.42	276.82	-0.52	-56.94
N#CCCS(=O)(=O)[N-]C(=O)C1=NN(CC#N)C=C1	REAL250004847093	0	26	-1.0	-61.82	271.42	0.24	-61.58
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCOC2=C1	REAL250004847094	0	30	-1.0	-51.75	282.65	1.84	-49.91
N#CCCS(=O)(=O)[N-]C(=O)CC1C[C@@H]2COC[C@H]12	REAL250004847095	0	33	-1.0	-46.02	290.37	0.89	-45.13
N#CCCS(=O)(=O)[N-]C(=O)CN1N=NC(C2CC2)=N1	REAL250004847096	0	30	-1.0	-48.34	292.95	0.13	-48.21
CC1=CC(=O)N(CCC(=O)[N-]S(=O)(=O)CCC#N)C=N1	REAL250004847097	0	33	-1.0	-49.41	311.04	1.97	-47.44
CCN1C=NC(C(=O)[N-]S(=O)(=O)CCC#N)=N1	REAL250004847098	0	27	-1.0	-58.08	266.98	1.13	-56.95
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC#N	REAL250004847099	0	26	-1.0	-45.51	266.94	0.74	-44.77
CC(C)CC(F)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004847100	0	30	-1.0	-43.70	275.86	1.68	-42.02
C=C(Cl)CCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004847101	0	25	-1.0	-42.33	260.52	1.44	-40.89
CC(CC1CCC1)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004847102	0	34	-1.0	-45.02	295.82	2.94	-42.08
N#CCCS(=O)(=O)[N-]C(=O)CCCC1CCC1	REAL250004847103	0	34	-1.0	-44.21	300.41	3.22	-40.99
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004847104	0	34	0.0	-50.70	290.31	1.91	-48.79
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004847104	1	34	0.0	-39.40	284.09	2.08	-37.32
CC(CN1C=CN=C1)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004847105	0	31	-1.0	-41.32	287.90	2.65	-38.67
N#CCCS(=O)(=O)[N-]C(=O)C=CCOC1=CC=CC=C1	REAL250004847106	0	33	-1.0	-48.04	312.33	2.79	-45.25
N#CCCS(=O)(=O)[N-]C(=O)C1=CN=C2OC=CC2=C1	REAL250004847107	0	27	-1.0	-47.47	269.13	-0.74	-48.21
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004847108	0	34	-1.0	-42.10	291.54	2.48	-39.62
CC(C)(C)O[C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004847109	0	38	-1.0	-47.93	326.55	1.98	-45.95
CCC(CC(=O)[N-]S(=O)(=O)CCC#N)C1CCC1	REAL250004847110	0	37	-1.0	-44.44	309.02	3.42	-41.02
CC1=NC=CC=C1C=CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004847111	0	31	-1.0	-46.88	291.84	1.82	-45.06
CC1=CN=CC=C1C=CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004847112	0	31	-1.0	-45.80	291.99	1.87	-43.93
N#CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC(Cl)=C1	REAL250004847113	0	28	-1.0	-44.63	291.04	1.78	-42.85
CC(=CC1=CC=CS1)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004847114	0	29	-1.0	-46.78	283.33	2.88	-43.90
N#CCCS(=O)(=O)[N-]C(=O)C1CC2CCC(C2)C1	REAL250004847115	0	35	-1.0	-46.03	288.88	2.92	-43.11
CC1(C)C(=O)CC1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004847116	0	30	-1.0	-39.74	274.74	1.01	-38.73
CCCC1=C(C(=O)[N-]S(=O)(=O)CCC#N)OC=N1	REAL250004847117	0	30	-1.0	-46.64	284.88	-1.32	-47.96
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)CCC#N)=N1	REAL250004847118	0	30	-1.0	-51.12	280.30	1.31	-49.81
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H](N2C=CN=N2)C1	REAL250004847119	0	31	-1.0	-44.75	286.74	0.19	-44.56
CCCC1=CC=C(CC(=O)[N-]S(=O)(=O)CCC#N)C=C1	REAL250004847120	0	37	-1.0	-45.05	333.58	4.79	-40.26
CC(C)N1C=CC(C(=O)[N-]S(=O)(=O)CCC#N)=CC1=O	REAL250004847121	0	34	-1.0	-54.40	310.20	2.11	-52.29
C=CC1(CC(=O)[N-]S(=O)(=O)CCC#N)CCOCC1	REAL250004847122	0	36	-1.0	-41.79	297.32	0.91	-40.88
CC(=CC1=CC=C(F)C=C1)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004847123	0	32	-1.0	-45.00	300.51	3.83	-41.17
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)CF)C=C1	REAL250004847124	0	30	-1.0	-51.39	295.61	2.63	-48.76
N#CCCS(=O)(=O)[N-]C(=O)C1=C2C=CNC2=CN=C1	REAL250004847125	0	28	-1.0	-54.97	270.60	0.18	-54.79
CC1(C)CCC(C)(C(=O)[N-]S(=O)(=O)CCC#N)CC1	REAL250004847126	0	40	-1.0	-46.15	318.69	3.35	-42.80
CC12CC(C(=O)[N-]S(=O)(=O)CCC#N)(C1)CO2	REAL250004847127	0	30	-1.0	-44.24	275.13	0.03	-44.21
N#CCCS(=O)(=O)[N-]C(=O)C1(C#N)CC1C(F)(F)F	REAL250004847128	0	26	-1.0	-39.75	275.43	1.45	-38.30
N#CCCS(=O)(=O)[N-]C(=O)C12CC(CO1)CCC2	REAL250004847129	0	33	-1.0	-48.69	281.39	0.71	-47.98
N#CCCS(=O)(=O)[N-]C(=O)C12CCOC1CCOC2	REAL250004847130	0	34	-1.0	-49.43	290.44	0.08	-49.35
CC(=O)CC1(C(=O)[N-]S(=O)(=O)CCC#N)CCCC1	REAL250004847131	0	36	-1.0	-56.24	310.64	2.90	-53.34
N#CCCS(=O)(=O)[N-]C(=O)C(C1CC1)C1CCCO1	REAL250004847132	0	36	-1.0	-42.67	311.49	2.32	-40.35
N#CCCS(=O)(=O)[N-]C(=O)CC1CCCC(C#N)C1	REAL250004847133	0	35	-1.0	-54.38	305.43	2.82	-51.56
N#CCCS(=O)(=O)[N-]C(=O)CC1CCN2C=NC=C2C1	REAL250004847134	0	35	-1.0	-49.17	307.81	3.46	-45.71
N#CCCS(=O)(=O)[N-]C(=O)CCC1=NC=C(F)C=N1	REAL250004847135	0	29	-1.0	-44.81	287.00	0.64	-44.17
N#CCCS(=O)(=O)[N-]C(=O)C1=CN=CC2=C1CCCC2	REAL250004847136	0	34	-1.0	-47.39	298.93	2.62	-44.77
CC1=CC=CN2N=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C12	REAL250004847137	0	31	-1.0	-52.77	286.88	2.23	-50.54
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CN=NN21	REAL250004847138	0	27	-1.0	-54.68	266.89	0.64	-54.04
CC1=C2N=C(C(=O)[N-]S(=O)(=O)CCC#N)C=CN2N=C1	REAL250004847139	0	30	-1.0	-47.81	291.94	1.45	-46.36
N#CCCS(=O)(=O)[N-]C(=O)C1=C2SN=CC2=CC=C1	REAL250004847140	0	27	-1.0	-54.97	276.79	2.14	-52.83
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)C=N1	REAL250004847141	0	27	-1.0	-49.05	276.88	1.00	-48.05
C#CCC1(C(=O)[N-]S(=O)(=O)CCC#N)CCCC1	REAL250004847142	0	33	-1.0	-46.95	294.61	3.61	-43.34
N#CCCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCCO1	REAL250004847143	0	29	-1.0	-42.98	275.92	-0.06	-43.04
N#CCCS(=O)(=O)[N-]C(=O)C1CCCC2=C1N=CS2	REAL250004847144	0	31	-1.0	-50.09	293.19	1.74	-48.35
N#CCCS(=O)(=O)[N-]C(=O)C1(N2C=NC=N2)CC1	REAL250004847145	0	28	-1.0	-42.65	272.88	2.66	-39.99
CC1=C(C#N)C(C(=O)[N-]S(=O)(=O)CCC#N)=C(C)S1	REAL250004847146	0	29	-1.0	-54.07	300.51	2.55	-51.52
CC1=CC=CN=C1C=CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004847147	0	31	-1.0	-50.18	294.14	2.11	-48.07
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C([N+](=O)[O-])=C1	REAL250004847148	0	30	-1.0	-58.28	292.69	3.72	-54.56
CCC1=CSC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004847149	0	28	-1.0	-47.11	275.33	2.22	-44.89
CC(C)C1CC(C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004847150	0	34	-1.0	-45.53	297.70	2.83	-42.70
CC1=CC(C(=O)[N-]S(=O)(=O)CCC#N)=NNC1=O	REAL250004847151	0	27	-1.0	-41.70	267.33	-1.97	-43.67
N#CCCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=N1	REAL250004847152	0	27	-1.0	-57.79	268.76	0.20	-57.59
CC1CCC(CC(=O)[N-]S(=O)(=O)CCC#N)CC1C	REAL250004847153	0	40	-1.0	-44.48	316.65	3.56	-40.92
N#CCCS(=O)(=O)[N-]C(=O)C1=NC=CC2=NC=CC=C21	REAL250004847154	0	29	-1.0	-48.73	278.56	0.37	-48.36
N#CCCS(=O)(=O)[N-]C(=O)CC1=CN=CN=C1	REAL250004847155	0	26	-1.0	-43.68	258.83	0.58	-43.10
N#CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004847156	0	29	-1.0	-47.49	279.13	3.08	-44.41
COC(=O)C1(C(=O)[N-]S(=O)(=O)CCC#N)CC1C	REAL250004847157	0	31	-1.0	-44.59	288.20	1.87	-42.72
N#CCCS(=O)(=O)[N-]C(=O)C1=CSC2=CN=CN21	REAL250004847158	0	25	-1.0	-42.19	262.08	2.29	-39.90
CN1N=NC2=C1C(C(=O)[N-]S(=O)(=O)CCC#N)CCC2	REAL250004847159	0	34	-1.0	-44.50	302.43	0.29	-44.21
CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C1F	REAL250004847160	0	34	-1.0	-54.11	310.17	3.91	-50.20
CC(C)C1=CC=C(F)C(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004847161	0	34	-1.0	-52.08	311.53	3.95	-48.13
CC1=NC(C#N)=CC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004847162	0	28	-1.0	-40.43	279.00	1.10	-39.33
CC(C)(C)C1=NC=C(C(=O)[N-]S(=O)(=O)CCC#N)O1	REAL250004847163	0	33	-1.0	-48.60	307.67	-0.35	-48.95
N#CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C1	REAL250004847164	0	30	-1.0	-48.30	286.10	3.65	-44.65
COCC1(C(=O)[N-]S(=O)(=O)CCC#N)CC=CCC1	REAL250004847165	0	36	-1.0	-48.13	312.26	1.48	-46.65
CC12CC(C(=O)[N-]S(=O)(=O)CCC#N)(C1)OC2	REAL250004847166	0	30	-1.0	-47.75	275.10	0.06	-47.69
N#CCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CCCO1	REAL250004847167	0	33	-1.0	-46.36	292.07	1.64	-44.72
CN1C=NC=C(C(=O)[N-]S(=O)(=O)CCC#N)C1=O	REAL250004847168	0	27	-1.0	-59.71	264.97	0.82	-58.89
C=CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004847169	0	40	-1.0	-43.61	336.68	4.75	-38.86
C=CCC(CC(C)C)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004847170	0	37	-1.0	-44.45	317.09	3.42	-41.03
CC(C)COC(C(=O)[N-]S(=O)(=O)CCC#N)C(C)C	REAL250004847171	0	40	-1.0	-47.21	340.46	3.78	-43.43
N#CCCS(=O)(=O)[N-]C(=O)C1=CN=C2N=CC=CN12	REAL250004847172	0	27	-1.0	-52.14	266.93	3.15	-48.99
CC1OC2(C)CC1(C(=O)[N-]S(=O)(=O)CCC#N)C2	REAL250004847173	0	33	-1.0	-43.75	291.14	1.05	-42.70
N#CCCS(=O)(=O)[N-]C(=O)C12COC(C=CC1)C2	REAL250004847174	0	31	-1.0	-44.41	276.25	0.45	-43.96
N#CCCS(=O)(=O)[N-]C(=O)C1=C(C2CCC2)ON=C1	REAL250004847175	0	31	-1.0	-43.36	290.29	2.24	-41.12
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004847176	0	27	-1.0	-50.29	274.07	3.18	-47.11
C[C@@H](C(=O)[N-]S(=O)(=O)CCC#N)C1=CC=C(F)C=C1	REAL250004847177	0	31	-1.0	-43.10	292.53	3.15	-39.95
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C2=CC=CC=C2)C1	REAL250004847178	0	35	-1.0	-47.56	312.80	4.37	-43.19
N#CCCS(=O)(=O)[N-]C(=O)C12COC(C1)CCC2	REAL250004847179	0	33	-1.0	-44.44	281.10	0.57	-43.87
N#CCCS(=O)(=O)[N-]C(=O)C12CCC(CO1)C2	REAL250004847180	0	30	-1.0	-48.49	269.54	0.11	-48.38
CC12CCC(C(=O)[N-]S(=O)(=O)CCC#N)(CO1)C2	REAL250004847181	0	33	-1.0	-45.00	290.88	0.62	-44.38
N#CCCS(=O)(=O)[N-]C(=O)C1CC2(CC2F)C1	REAL250004847182	0	29	-1.0	-45.23	274.64	2.32	-42.91
N#CCCS(=O)(=O)[N-]C(=O)C1=NN2CC(F)CC2=C1	REAL250004847183	0	29	-1.0	-58.64	280.99	0.57	-58.07
CC1(C)CC1(C#N)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004847184	0	29	-1.0	-42.21	275.09	1.73	-40.48
COC1=CC=CC(CCC(=O)[N-]S(=O)(=O)CCC#N)=N1	REAL250004847186	0	34	-1.0	-46.48	317.00	0.12	-46.36
CN1N=C(C(=O)[N-]S(=O)(=O)CCC#N)C2=C1CCOC2	REAL250004847187	0	33	-1.0	-56.16	302.23	-0.41	-56.57
CC1=CC=CC([C@@H](C)C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004847188	0	34	-1.0	-46.21	307.55	3.76	-42.45
COC1=CC(C)=C(C(=O)[N-]S(=O)(=O)CCC#N)C=N1	REAL250004847189	0	31	-1.0	-43.28	290.16	-0.65	-43.93
N#CCCS(=O)(=O)[N-]C(=O)C[C@@H]1CC=CCC1	REAL250004847190	0	32	-1.0	-44.64	281.03	2.74	-41.90
N#CCCS(=O)(=O)[N-]C(=O)C1(C#N)CC2C=CC1C2	REAL250004847191	0	31	-1.0	-43.04	285.51	2.30	-40.74
CN1C(C(=O)[N-]S(=O)(=O)CCC#N)=CC2=C1C=CS2	REAL250004847192	0	29	-1.0	-48.45	287.65	3.04	-45.41
CC1=C(C(=O)[N-]S(=O)(=O)CCC#N)C=NN1C1CCC1	REAL250004847193	0	35	-1.0	-48.50	314.82	2.35	-46.15
COCCOCC=CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004847194	0	33	-1.0	-50.15	311.61	-0.53	-50.68
CC1=CCC(C(=O)[N-]S(=O)(=O)CCC#N)CC1	REAL250004847195	0	32	-1.0	-44.95	284.04	2.65	-42.30
CC[C@H](CC(=O)[N-]S(=O)(=O)CCC#N)C(C)C	REAL250004847196	0	36	-1.0	-43.71	292.47	2.44	-41.27
CC1=C(CC(=O)[N-]S(=O)(=O)CCC#N)SC=C1	REAL250004847197	0	28	-1.0	-44.97	278.60	2.26	-42.71
CCC(C(=O)[N-]S(=O)(=O)CCC#N)N1C=NC=N1	REAL250004847198	0	30	-1.0	-40.74	281.10	2.37	-38.37
CC1=NN(CC(=O)[N-]S(=O)(=O)CCC#N)C(C)=C1C	REAL250004847199	0	34	-1.0	-50.46	310.81	1.61	-48.85
C#CCC1(C(=O)[N-]S(=O)(=O)CCC#N)CCOC1	REAL250004847200	0	31	-1.0	-43.78	284.18	0.97	-42.81
CC(=O)C1=NC(C(=O)[N-]S(=O)(=O)CCC#N)=CS1	REAL250004847201	0	26	-1.0	-55.78	276.67	-0.64	-56.42
N#CCCS(=O)(=O)[N-]C(=O)C=CC1CCCO1	REAL250004847202	0	30	-1.0	-48.25	279.35	0.46	-47.79
N#CCCS(=O)(=O)[N-]C(=O)C1=CN2N=CC=C2C=C1	REAL250004847203	0	28	-1.0	-47.37	273.96	1.76	-45.61
N#CCCS(=O)(=O)[N-]C(=O)C1CCCC2=NN=CN21	REAL250004847204	0	31	-1.0	-45.04	281.15	2.85	-42.19
CC1(C)CCCC(CC(=O)[N-]S(=O)(=O)CCC#N)O1	REAL250004847205	0	38	-1.0	-48.79	318.04	2.59	-46.20
CCN1C(=O)CCC1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004847206	0	32	-1.0	-45.85	291.53	0.52	-45.33
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=NC2=C1CCC2	REAL250004847207	0	31	-1.0	-47.13	284.66	2.03	-45.10
COC(C(=O)[N-]S(=O)(=O)CCC#N)C1=CC=CN=C1	REAL250004847208	0	31	-1.0	-49.49	296.19	0.83	-48.66
CC1=CC(CCC(=O)[N-]S(=O)(=O)CCC#N)=CC(C)=N1	REAL250004847209	0	36	-1.0	-44.20	328.69	2.83	-41.37
N#CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC(=O)N1	REAL250004847210	0	31	-1.0	-45.99	295.24	0.16	-45.83
CC1=NN(C2CCC2)C=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004847211	0	35	-1.0	-49.09	312.53	2.12	-46.97
CCC1=C(C)SC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004847212	0	31	-1.0	-47.87	295.02	2.94	-44.93
N#CCCS(=O)(=O)[N-]C(=O)C1CCOC(=O)CC1	REAL250004847213	0	31	-1.0	-47.10	279.33	1.34	-45.76
N#CCCS(=O)(=O)[N-]C(=O)CCCCCF	REAL250004847214	0	30	-1.0	-45.10	280.27	2.05	-43.05
CCN1N=NC(C(=O)[N-]S(=O)(=O)CCC#N)=C1C	REAL250004847215	0	30	-1.0	-50.29	284.58	-0.46	-50.75
CC1=CC(C(=O)[N-]S(=O)(=O)CCC#N)=CN(C)C1=O	REAL250004847216	0	31	-1.0	-44.07	292.62	1.43	-42.64
N#CCCS(=O)(=O)[N-]C(=O)CC1CCCC(F)(F)C1	REAL250004847217	0	34	-1.0	-48.16	300.15	2.94	-45.22
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004847218	0	26	-1.0	-47.28	260.11	-1.01	-48.29
N#CCCS(=O)(=O)[N-]C(=O)CC1CC(C(F)F)C1	REAL250004847219	0	31	-1.0	-44.25	290.92	2.54	-41.71
CC1=CC(Cl)=C(C(=O)[N-]S(=O)(=O)CCC#N)S1	REAL250004847220	0	25	-1.0	-47.21	273.54	2.19	-45.02
N#CCCS(=O)(=O)[N-]C(=O)C1CCC(=O)N(C2CC2)C1	REAL250004847221	0	36	-1.0	-42.52	315.80	1.58	-40.94
CN1N=NC=C1CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004847222	0	27	-1.0	-46.39	263.57	-1.11	-47.50
N#CCCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=NC=C1C#N	REAL250004847223	0	25	-1.0	-44.13	276.39	0.85	-43.28
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1C(=O)NC2	REAL250004847224	0	30	-1.0	-67.30	283.39	0.77	-66.53
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC2CC2)C=C1	REAL250004847225	0	35	-1.0	-48.31	321.31	4.99	-43.32
N#CCCS(=O)(=O)[N-]C(=O)C1=NC=C(F)C=N1	REAL250004847226	0	23	-1.0	-48.24	244.72	-0.65	-48.89
N#CCCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCCC2=C1	REAL250004847227	0	34	-1.0	-47.15	304.78	2.66	-44.49
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC1CC1	REAL250004847228	0	32	-1.0	-44.37	291.02	2.74	-41.63
CC1(C)COCCC1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004847229	0	35	-1.0	-42.99	290.02	0.65	-42.34
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=NN=CN21	REAL250004847230	0	27	-1.0	-45.53	264.17	3.28	-42.25
CN1N=CC(C(F)F)=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004847231	0	28	-1.0	-49.91	276.03	1.05	-48.86
CC1=NN(C2CCC2)C(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004847232	0	35	-1.0	-46.55	315.18	2.95	-43.60
N#CCCS(=O)(=O)[N-]C(=O)C1CCC(F)(F)CO1	REAL250004847233	0	29	-1.0	-47.49	275.56	1.03	-46.46
CC1(C)CCCOC1CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004847234	0	38	-1.0	-48.09	312.90	2.25	-45.84
CC1(C)OCC(CCC(=O)[N-]S(=O)(=O)CCC#N)O1	REAL250004847235	0	36	-1.0	-44.46	320.99	0.74	-43.72
CC1=NN(CC(=O)[N-]S(=O)(=O)CCC#N)N=N1	REAL250004847236	0	26	-1.0	-47.43	261.50	-1.38	-48.81
CC12CCC(C(=O)[N-]S(=O)(=O)CCC#N)(CC1)OC2	REAL250004847237	0	36	-1.0	-48.44	303.98	1.35	-47.09
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2C=COC2=C1	REAL250004847238	0	28	-1.0	-50.57	274.00	2.33	-48.24
CC1=C(C)NC(=O)C(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004847239	0	31	-1.0	-61.17	288.90	0.38	-60.79
CCN1N=C(C(=O)[N-]S(=O)(=O)CCC#N)C=C1C	REAL250004847240	0	31	-1.0	-55.67	291.81	1.00	-54.67
N#CCCS(=O)(=O)[N-]C(=O)CC1CC2CC2C1	REAL250004847241	0	32	-1.0	-45.05	281.08	2.87	-42.18
CCCN1C=CC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004847242	0	32	-1.0	-49.40	293.31	3.57	-45.83
CC(C)(C)N1C=C(CC(=O)[N-]S(=O)(=O)CCC#N)C=N1	REAL250004847243	0	37	-1.0	-48.16	331.98	2.38	-45.78
CCCC1=C(C(=O)[N-]S(=O)(=O)CCC#N)N=NN1CC	REAL250004847244	0	36	-1.0	-51.17	327.50	1.03	-50.14
N#CCCS(=O)(=O)[N-]C(=O)C1=CN2N=NC=C2C=C1	REAL250004847245	0	27	-1.0	-46.23	268.66	0.48	-45.75
N#CCCS(=O)(=O)[N-]C(=O)CCNC1=CN=CN=C1	REAL250004847246	0	31	-1.0	-43.63	294.11	-0.44	-44.07
N#CCCS(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C1	REAL250004847247	0	35	-1.0	-45.09	305.87	3.50	-41.59
N#CCCS(=O)(=O)[N-]C(=O)C1CCCC(F)(F)CC1	REAL250004847248	0	34	-1.0	-43.17	294.86	2.77	-40.40
N#CCCS(=O)(=O)[N-]C(=O)C1CCC2=CC=NN2C1	REAL250004847249	0	32	-1.0	-44.37	290.67	1.13	-43.24
N#CCCS(=O)(=O)[N-]C(=O)C1=C2C=NSC2=CC=C1	REAL250004847250	0	27	-1.0	-46.90	274.45	2.01	-44.89
CN1C=C(OCC(=O)[N-]S(=O)(=O)CCC#N)C=N1	REAL250004847251	0	29	-1.0	-49.36	282.91	0.14	-49.22
N#CCCS(=O)(=O)[N-]C(=O)C12CCC(C1)OC2	REAL250004847252	0	30	-1.0	-44.69	269.23	0.00	-44.69
N#CCCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1(F)F	REAL250004847253	0	32	-1.0	-45.32	291.64	3.14	-42.18
CC(C)[C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004847254	0	37	-1.0	-45.92	306.79	3.11	-42.81
N#CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1	REAL250004847255	0	28	-1.0	-45.56	274.16	1.35	-44.21
N#CCCS(=O)(=O)[N-]C(=O)C1=C2C(=O)NCCN2N=C1	REAL250004847256	0	30	-1.0	-61.17	285.20	-1.51	-62.68
N#CCCS(=O)(=O)[N-]C(=O)C1CC(=O)CC12CCC2	REAL250004847257	0	34	-1.0	-42.44	296.87	2.21	-40.23
N#CCCS(=O)(=O)[N-]C(=O)C1CC2=CC=CN=C2C1	REAL250004847258	0	31	-1.0	-48.37	286.17	1.87	-46.50
CC1=CN2C(C(=O)[N-]S(=O)(=O)CCC#N)=CN=C2S1	REAL250004847259	0	28	-1.0	-49.16	285.31	2.43	-46.73
CC(C)(C)C1=CC=NC(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004847260	0	36	-1.0	-51.64	319.46	2.44	-49.20
CC(C(=O)[N-]S(=O)(=O)CCC#N)C1CCOC1	REAL250004847261	0	32	-1.0	-42.56	281.78	0.19	-42.37
N#CCCS(=O)(=O)[N-]C(=O)C1COC2COCC21	REAL250004847262	0	31	-1.0	-41.52	276.59	-1.78	-43.30
N#CCCS(=O)(=O)[N-]C(=O)C1CCC2(CC(=O)C2)CC1	REAL250004847263	0	37	-1.0	-47.59	318.70	2.89	-44.70
CC1=CC=NC(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004847264	0	27	-1.0	-51.68	264.15	0.76	-50.92
CC1CCOC1CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004847265	0	32	-1.0	-48.96	285.82	1.13	-47.83
CC(C)(C)C1=CN=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004847266	0	36	-1.0	-46.41	318.30	2.50	-43.91
COC1CC(CC(=O)[N-]S(=O)(=O)CCC#N)C1(C)C	REAL250004847267	0	38	-1.0	-44.34	326.39	1.72	-42.62
CC1=CC(C(=O)[N-]S(=O)(=O)CCC#N)=NN1C	REAL250004847268	0	28	-1.0	-55.51	270.00	0.13	-55.38
N#CCCS(=O)(=O)[N-]C(=O)C1CCC2(CC2(F)F)C1	REAL250004847269	0	32	-1.0	-46.91	297.89	2.96	-43.95
N#CCCS(=O)(=O)[N-]C(=O)C1CCCC2C1C2(F)F	REAL250004847270	0	32	-1.0	-49.70	287.80	2.77	-46.93
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)CCC#N)C2	REAL250004847271	0	33	-1.0	-44.89	298.33	3.26	-41.63
N#CCCS(=O)(=O)[N-]C(=O)C1=CC(C2CCCC2)=NN1	REAL250004847272	0	35	-1.0	-43.94	312.51	1.37	-42.57
N#CCCS(=O)(=O)[N-]C(=O)C1CCC2C1C2(F)F	REAL250004847273	0	29	-1.0	-48.59	268.03	2.06	-46.53
N#CCCS(=O)(=O)[N-]C(=O)CN1N=NC2=CC=CC=C21	REAL250004847274	0	30	-1.0	-51.72	292.53	0.67	-51.05
CC1=C(Cl)C=NN1CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004847275	0	28	-1.0	-45.60	287.52	0.97	-44.63
CN1N=NC2=C(C(=O)[N-]S(=O)(=O)CCC#N)C=CC=C21	REAL250004847276	0	30	-1.0	-64.65	289.59	0.62	-64.03
N#CCCS(=O)(=O)[N-]C(=O)C1=CN=C2OCCCC2=C1	REAL250004847277	0	32	-1.0	-47.73	295.56	-0.49	-48.22
N#CCCS(=O)(=O)[N-]C(=O)CC12CCC(CC1)C2	REAL250004847278	0	35	-1.0	-45.22	292.74	3.09	-42.13
N#CCCS(=O)(=O)[N-]C(=O)C1CC=CC2=CC=CC=C21	REAL250004847279	0	33	-1.0	-46.72	301.18	4.11	-42.61
CCCOCCCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004847280	0	34	-1.0	-45.62	307.71	1.19	-44.43
N#CCCS(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=N1	REAL250004847281	0	26	-1.0	-44.67	263.59	1.36	-43.31
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=NC=CC=C12	REAL250004847282	0	30	-1.0	-48.30	282.58	2.29	-46.01
CC1=CC2=C(OCC2)C(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004847283	0	33	-1.0	-56.81	303.16	3.35	-53.46
N#CCCS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=CN=C1	REAL250004847284	0	27	-1.0	-49.45	276.51	1.56	-47.89
CC(C)C(C)C(C)CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004847285	0	39	-1.0	-44.06	314.35	3.04	-41.02
COC1CC2(C1)CC(C(=O)[N-]S(=O)(=O)CCC#N)C2	REAL250004847286	0	36	-1.0	-45.03	318.21	1.70	-43.33
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CCC#N)C[C@@H]12	REAL250004847287	0	30	-1.0	-50.92	281.54	0.56	-50.36
CC1(C)CCC(C(=O)[N-]S(=O)(=O)CCC#N)CO1	REAL250004847288	0	35	-1.0	-43.94	297.12	0.90	-43.04
N#CCCS(=O)(=O)[N-]C(=O)CC1CCCNC(=O)C1	REAL250004847289	0	35	-1.0	-57.83	301.45	-0.60	-58.43
CC1(C(=O)[N-]S(=O)(=O)CCC#N)CC1C(F)(F)F	REAL250004847290	0	28	-1.0	-41.66	271.97	1.91	-39.75
N#CCCS(=O)(=O)[N-]C(=O)C1CCCCC12CCC2	REAL250004847291	0	38	-1.0	-44.49	303.19	3.64	-40.85
CC12CC(C(=O)[N-]S(=O)(=O)CCC#N)(CO1)CCC2	REAL250004847292	0	36	-1.0	-45.23	301.88	1.17	-44.06
N#CCCS(=O)(=O)[N-]C(=O)C12CCCC1C2(F)F	REAL250004847293	0	29	-1.0	-46.39	275.95	2.28	-44.11
CN1C=NC2=C(C(=O)[N-]S(=O)(=O)CCC#N)C=CC=C21	REAL250004847294	0	31	-1.0	-64.09	294.70	3.46	-60.63
N#CCCS(=O)(=O)[N-]C(=O)C12CCCCC1C2(F)F	REAL250004847295	0	32	-1.0	-45.91	287.14	2.72	-43.19
N#CCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CO1	REAL250004847296	0	29	-1.0	-50.79	276.92	2.00	-48.79
CC1(CC(=O)[N-]S(=O)(=O)CCC#N)CCCO1	REAL250004847297	0	32	-1.0	-44.84	276.43	1.15	-43.69
COC1=CC=CC(CC(=O)[N-]S(=O)(=O)CCC#N)=N1	REAL250004847298	0	31	-1.0	-50.83	294.83	-0.45	-51.28
N#CCCS(=O)(=O)[N-]C(=O)C1C2C3CC1C(=O)C32	REAL250004847299	0	29	-1.0	-53.93	270.74	1.67	-52.26
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CN2N=NC=C12	REAL250004847300	0	27	-1.0	-47.71	266.79	0.71	-47.00
CN1C=NC2=C1CCCC2C(=O)[N-]S(=O)(=O)CCC#N	REAL250004847301	0	35	-1.0	-56.61	309.75	3.56	-53.05
N#CCCS(=O)(=O)[N-]C(=O)CC1CC2(CC2)C1	REAL250004847302	0	32	-1.0	-44.87	289.46	3.04	-41.83
CC1=NN(C)C(CC(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004847303	0	31	-1.0	-46.78	292.16	0.68	-46.10
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004847304	0	36	-1.0	-44.85	304.74	2.80	-42.05
CC(C)N(C)C(=O)CCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004847305	0	37	-1.0	-45.75	324.57	1.37	-44.38
N#CCCS(=O)(=O)[N-]C(=O)CC1=CSC(Cl)=C1	REAL250004847306	0	25	-1.0	-41.97	276.22	2.13	-39.84
N#CCCS(=O)(=O)[N-]C(=O)C12CCC(F)(CC1)C2	REAL250004847307	0	32	-1.0	-44.83	284.38	2.43	-42.40
CC(CC(=O)[N-]S(=O)(=O)CCC#N)CC(F)(F)F	REAL250004847308	0	30	-1.0	-43.82	281.87	1.91	-41.91
CC1(C)CC2(CC2C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004847309	0	35	-1.0	-46.67	307.61	3.40	-43.27
N#CCCS(=O)(=O)[N-]C(=O)C1CCCC12CCC2	REAL250004847310	0	35	-1.0	-46.80	296.82	3.09	-43.71
CC1COC2=C(C(=O)[N-]S(=O)(=O)CCC#N)C=CC=C21	REAL250004847311	0	33	-1.0	-56.70	302.57	3.32	-53.38
N#CCCS(=O)(=O)[N-]C(=O)C1=CN=C2CCOCC2=C1	REAL250004847312	0	32	-1.0	-46.20	295.75	0.24	-45.96
CC1=NN=C2CC(C(=O)[N-]S(=O)(=O)CCC#N)CN12	REAL250004847313	0	31	-1.0	-50.51	287.96	2.02	-48.49
CC12CC(CC(=O)[N-]S(=O)(=O)CCC#N)(C1)CO2	REAL250004847314	0	33	-1.0	-46.27	291.88	0.74	-45.53
N#CCCS(=O)(=O)[N-]C(=O)C1=CN=C2C=CC=CN12	REAL250004847315	0	28	-1.0	-52.18	271.21	2.57	-49.61
N#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCCC[C@H]12	REAL250004847316	0	38	-1.0	-46.70	306.62	3.51	-43.19
N#CCCS(=O)(=O)[N-]C(=O)C1=NC=C2C=CSC2=C1	REAL250004847317	0	27	-1.0	-51.88	279.60	1.48	-50.40
N#CCCS(=O)(=O)[N-]C(=O)CCC12CCC(CC1)C2	REAL250004847318	0	38	-1.0	-44.26	314.87	3.79	-40.47
N#CCCS(=O)(=O)[N-]C(=O)CC12CC(C1)C(=O)NC2	REAL250004847319	0	33	-1.0	-44.63	292.49	-0.96	-45.59
CC1=NC=C(C(=O)[N-]S(=O)(=O)CCC#N)C=C1C#N	REAL250004847320	0	28	-1.0	-41.71	281.99	1.06	-40.65
CC(C(=O)[N-]S(=O)(=O)CCC#N)C1=CC=C(C#N)C=C1	REAL250004847321	0	32	-1.0	-42.88	306.92	3.47	-39.41
N#CCCS(=O)(=O)[N-]C(=O)C(F)C1CCOC1	REAL250004847322	0	29	-1.0	-41.80	266.13	-0.37	-42.17
CCC1(C)CCC(C(=O)[N-]S(=O)(=O)CCC#N)O1	REAL250004847323	0	35	-1.0	-49.82	303.79	2.15	-47.67
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2SN=CC2=C1	REAL250004847324	0	27	-1.0	-43.47	278.43	2.18	-41.29
N#CCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)CO1	REAL250004847325	0	33	-1.0	-49.42	291.95	1.82	-47.60
N#CCCS(=O)(=O)[N-]C(=O)CC1CCCCC1(F)F	REAL250004847326	0	34	-1.0	-43.08	298.56	2.88	-40.20
N#CCCS(=O)(=O)[N-]C(=O)C1CC2(CC(F)C2)C1	REAL250004847327	0	32	-1.0	-46.98	291.39	2.82	-44.16
N#CCCS(=O)(=O)[N-]C(=O)C1=CC2=CN=NN2C=C1	REAL250004847328	0	27	-1.0	-43.49	268.24	0.56	-42.93
N#CCCS(=O)(=O)[N-]C(=O)C1CCCC2=NC=CC=C21	REAL250004847329	0	34	-1.0	-45.00	298.33	2.99	-42.01
CN1C=C(SCC(=O)[N-]S(=O)(=O)CCC#N)C=N1	REAL250004847330	0	29	-1.0	-47.05	292.91	0.87	-46.18
N#CCCS(=O)(=O)[N-]C(=O)CC1CC2(CCC2)CO1	REAL250004847331	0	36	-1.0	-48.78	312.62	2.23	-46.55
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CCF)C=C1	REAL250004847332	0	31	-1.0	-47.86	296.29	3.57	-44.29
N#CCCS(=O)(=O)[N-]C(=O)C1CC2=CSC=C2C1	REAL250004847333	0	29	-1.0	-43.75	281.63	2.58	-41.17
CC1=CN2C=C(C(=O)[N-]S(=O)(=O)CCC#N)C=CC2=N1	REAL250004847334	0	31	-1.0	-44.42	295.08	3.14	-41.28
CC1=NC(C(=O)[N-]S(=O)(=O)CCC#N)=C2C=CNC2=N1	REAL250004847335	0	30	-1.0	-53.53	288.81	0.89	-52.64
CC1(C)CCCC(C(=O)[N-]S(=O)(=O)CCC#N)CC1	REAL250004847336	0	40	-1.0	-44.89	311.92	3.41	-41.48
CC(C)[C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)CCC#N)CC1	REAL250004847337	0	40	-1.0	-45.57	320.71	3.66	-41.91
COC1=CN=NC(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004847338	0	27	-1.0	-48.81	267.47	-1.73	-50.54
CC(F)(F)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004847339	0	28	-1.0	-44.51	273.18	1.92	-42.59
CC1CC(=O)NCC1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004847340	0	32	-1.0	-42.29	286.54	-1.38	-43.67
N#CCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC(C(N)=O)=C1	REAL250004847341	0	29	-1.0	-52.12	287.72	-1.16	-53.28
CC1(C)C(C)(C)C1(F)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004847342	0	34	-1.0	-45.67	295.44	2.64	-43.03
CC1(C)CC(CC(=O)[N-]S(=O)(=O)CCC#N)CO1	REAL250004847343	0	35	-1.0	-44.93	304.96	1.12	-43.81
N#CCCS(=O)(=O)[N-]C(=O)CC1CCC(=O)NC1=O	REAL250004847344	0	31	-1.0	-54.11	285.89	-0.65	-54.76
N#CCCS(=O)(=O)[N-]C(=O)C1CCCCC(=O)C1	REAL250004847345	0	33	-1.0	-44.47	285.64	1.69	-42.78
COC1(C#N)CC(C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004847346	0	30	-1.0	-41.80	287.03	-0.09	-41.89
N#CCCS(=O)(=O)[N-]C(=O)C1CCC2(CCC2)O1	REAL250004847347	0	33	-1.0	-50.38	293.41	2.02	-48.36
CC1CCCC(C(=O)[N-]S(=O)(=O)CCC#N)CC1	REAL250004847348	0	37	-1.0	-44.85	302.35	3.20	-41.65
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCC2=C1	REAL250004847349	0	29	-1.0	-50.90	274.35	3.34	-47.56
N#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004847350	0	25	-1.0	-43.78	246.72	1.28	-42.50
CC(C(=O)[N-]S(=O)(=O)CCC#N)N1C=CC(C2CC2)=N1	REAL250004847351	0	35	-1.0	-43.66	318.55	2.39	-41.27
N#CCCS(=O)(=O)[N-]C(=O)C1=NC2=NC=CN2C=C1	REAL250004847352	0	27	-1.0	-54.72	269.21	2.99	-51.73
COC(=O)C1CCC(C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004847353	0	34	-1.0	-46.63	306.01	2.06	-44.57
CC1=NNC(C(=O)[N-]S(=O)(=O)CCC#N)=C1Cl	REAL250004847354	0	25	-1.0	-42.47	264.78	-0.63	-43.10
N#CCCS(=O)(=O)[N-]C(=O)C1=CC(C(N)=O)=CC=C1F	REAL250004847355	0	29	-1.0	-58.11	285.84	-1.16	-59.27
N#CCCS(=O)(=O)[N-]C(=O)C1(C2=NC=CC=C2F)CC1	REAL250004847356	0	31	-1.0	-52.11	302.03	2.06	-50.05
N#CCCS(=O)(=O)[N-]C(=O)C1(C#N)CC(=O)C1	REAL250004847357	0	25	-1.0	-38.70	258.02	0.13	-38.57
CC12CC(C(=O)[N-]S(=O)(=O)CCC#N)(C1)CCO2	REAL250004847358	0	33	-1.0	-45.10	287.72	0.71	-44.39
CC(C)(C#N)CCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004847359	0	31	-1.0	-45.90	285.20	1.66	-44.24
N#CCCS(=O)(=O)[N-]C(=O)C1=CN(CC(F)F)N=C1	REAL250004847360	0	28	-1.0	-46.99	285.73	0.82	-46.17
CC1(C(=O)[N-]S(=O)(=O)CCC#N)CCCCNC1=O	REAL250004847361	0	35	-1.0	-39.89	289.71	-0.58	-40.47
N#CCCS(=O)(=O)[N-]C(=O)CC1CCC(=O)C1	REAL250004847362	0	30	-1.0	-47.41	275.76	1.30	-46.11
N#CCCS(=O)(=O)[N-]C(=O)C1CC(C2CCC2)C1	REAL250004847363	0	35	-1.0	-46.51	304.20	3.53	-42.98
C#CC1=CC=CC(OCC(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004847364	0	31	-1.0	-49.93	305.37	3.56	-46.37
N#CCCS(=O)(=O)[N-]C(=O)C1CCCC2(CCC2)C1	REAL250004847365	0	38	-1.0	-46.08	315.21	3.78	-42.30
CC1(C(=O)[N-]S(=O)(=O)CCC#N)C=CCCC1	REAL250004847366	0	32	-1.0	-46.07	279.41	2.43	-43.64
N#CCCS(=O)(=O)[N-]C(=O)C1CC2CCCCCCC21	REAL250004847367	0	41	-1.0	-48.00	321.32	4.10	-43.90
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1COC2	REAL250004847368	0	30	-1.0	-49.28	280.29	1.25	-48.03
CC1CC(C(=O)[N-]S(=O)(=O)CCC#N)CCS1	REAL250004847369	0	32	-1.0	-42.88	291.66	2.56	-40.32
N#CCCS(=O)(=O)[N-]C(=O)C1=NN2CC3(CC3)CC2=C1	REAL250004847370	0	33	-1.0	-55.45	306.42	1.81	-53.64
N#CCCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1	REAL250004847371	0	32	-1.0	-46.25	279.95	2.89	-43.36
N#CCCS(=O)(=O)[N-]C(=O)C1(C2=CC=NC=C2)CC1	REAL250004847372	0	31	-1.0	-45.44	285.53	2.62	-42.82
COC12CCC(C(=O)[N-]S(=O)(=O)CCC#N)(CC1)C2	REAL250004847373	0	36	-1.0	-47.06	309.01	1.19	-45.87
CC(C)(F)CCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004847374	0	30	-1.0	-44.03	274.69	1.68	-42.35
N#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C2OC=NC2=C1	REAL250004847375	0	30	-1.0	-49.64	290.93	-0.53	-50.17
COC1CC(CCC(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004847376	0	35	-1.0	-46.23	312.38	1.39	-44.84
CC1=C(C(=O)[N-]S(=O)(=O)CCC#N)N2C=CC=CC2=N1	REAL250004847377	0	31	-1.0	-52.16	289.11	3.16	-49.00
CC(C)CC1=NC=CC(C(=O)[N-]S(=O)(=O)CCC#N)=N1	REAL250004847378	0	35	-1.0	-46.74	320.24	1.83	-44.91
N#CCCS(=O)(=O)[N-]C(=O)C12CC3CC(CC(C3)O1)C2	REAL250004847379	0	37	-1.0	-50.52	303.79	1.79	-48.73
CCC1=C(C)C(C(=O)[N-]S(=O)(=O)CCC#N)=NO1	REAL250004847380	0	30	-1.0	-49.76	284.31	1.35	-48.41
N#CCCS(=O)(=O)[N-]C(=O)C1(F)CC2(CCC2)C1	REAL250004847381	0	32	-1.0	-44.25	291.14	2.77	-41.48
N#CCCS(=O)(=O)[N-]C(=O)C1=NNC=C1C1CCC1	REAL250004847382	0	32	-1.0	-44.99	292.57	0.92	-44.07
N#CCCS(=O)(=O)[N-]C(=O)C1=C(C2CCC2)C=NN1	REAL250004847382	1	32	-1.0	-44.99	292.57	0.92	-44.07
CC1CC(C)(C(=O)[N-]S(=O)(=O)CCC#N)CC(C)O1	REAL250004847383	0	38	-1.0	-45.33	318.60	1.61	-43.72
N#CCCS(=O)(=O)[N-]C(=O)[C@]12COC[C@H]1C2(F)F	REAL250004847384	0	27	-1.0	-44.66	267.42	-0.30	-44.96
N#CCCS(=O)(=O)[N-]C(=O)CC1=C2NC=CC=C2N=C1	REAL250004847385	0	31	-1.0	-61.42	295.57	0.75	-60.67
COCC(C)(O)CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004847386	0	32	-1.0	-41.64	286.34	-1.68	-43.32
CCC1=C(C(=O)[N-]S(=O)(=O)CCC#N)C=CS1	REAL250004847387	0	28	-1.0	-46.83	276.38	2.34	-44.49
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004847388	0	34	0.0	-53.12	294.32	2.04	-51.08
CCCCN1C=C(C(=O)[N-]S(=O)(=O)CCC#N)N=N1	REAL250004847389	0	33	-1.0	-48.94	310.75	0.59	-48.35
COC(=O)[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)CCC#N)C1(C)C	REAL250004847390	0	34	-1.0	-49.72	306.50	2.32	-47.40
CCCC1=CC(C(=O)[N-]S(=O)(=O)CCC#N)=NN1C	REAL250004847391	0	34	-1.0	-54.73	312.81	1.63	-53.10
CCCC1=NN(C)C(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004847392	0	34	-1.0	-45.19	310.64	2.25	-42.94
C[NH+](C)[C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)CCC#N)CC1	REAL250004847393	0	40	0.0	-49.39	318.07	2.94	-46.45
CC(C)CC1=CC(C(=O)[N-]S(=O)(=O)CCC#N)=NO1	REAL250004847394	0	33	-1.0	-48.75	306.02	2.01	-46.74
CC1=C(C2CC2)ON=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004847395	0	31	-1.0	-49.63	294.90	2.15	-47.48
CC1=[NH+]C=C2C=CC(C(=O)[N-]S(=O)(=O)CCC#N)=CN12	REAL250004847396	0	31	-1.0	-45.01	295.25	3.21	-41.80
CC1=NC=C2C=CC(C(=O)[N-]S(=O)(=O)CCC#N)=CN12	REAL250004847396	1	31	-1.0	-45.01	295.25	3.21	-41.80
N#CCCS(=O)(=O)[N-]C(=O)C1=CN=C2COCCC2=C1	REAL250004847397	0	32	-1.0	-46.17	295.76	0.25	-45.92
N#CCCS(=O)(=O)[N-]C(=O)C(F)C1CCOCC1	REAL250004847398	0	32	-1.0	-43.06	284.15	0.42	-42.64
CC(C)(F)C(C)(F)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004847399	0	30	-1.0	-45.28	273.44	1.36	-43.92
N#CCCS(=O)(=O)[N-]C(=O)C1(C#N)CC2CC2C1	REAL250004847400	0	30	-1.0	-41.66	282.28	2.28	-39.38
C=C(C)[C@@H]1OCCC[C@H]1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004847401	0	36	-1.0	-43.09	310.93	1.52	-41.57
CC1(C)NC(=O)CC1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004847402	0	32	-1.0	-40.64	285.77	-1.31	-41.95
N#CCCS(=O)(=O)[N-]C(=O)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004847403	0	30	-1.0	-46.03	276.63	-1.49	-47.52
CC1=C(C(N)=O)C=CC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004847404	0	32	-1.0	-55.41	291.43	-0.60	-56.01
CC1CC(CC(=O)[N-]S(=O)(=O)CCC#N)C(C)O1	REAL250004847405	0	35	-1.0	-43.22	300.07	0.99	-42.23
N#CCCS(=O)(=O)[N-]C(=O)C1=COC(Cl)=C1	REAL250004847406	0	22	-1.0	-44.49	246.62	0.51	-43.98
N#CCCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CC2=NS1	REAL250004847407	0	27	-1.0	-48.12	276.58	1.81	-46.31
CC1=C(C(=O)[N-]S(=O)(=O)CCC#N)SC(F)=C1	REAL250004847408	0	25	-1.0	-41.93	261.30	1.67	-40.26
CC1(C)[C@H](C(=O)[N-]S(=O)(=O)CCC#N)[C@@H]1C(F)F	REAL250004847409	0	31	-1.0	-46.40	279.42	2.42	-43.98
CN1N=NC2=C(C(=O)[N-]S(=O)(=O)CCC#N)C=CC=C21	REAL250004847410	0	30	-1.0	-64.65	289.59	0.62	-64.03
N#CCCS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=CC=N1	REAL250004847411	0	31	-1.0	-51.49	292.11	2.19	-49.30
COC1=NC=C(C(=O)[N-]S(=O)(=O)CCC#N)C(C)=N1	REAL250004847412	0	30	-1.0	-41.35	285.29	-2.72	-44.07
CC(CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004847413	0	33	-1.0	-43.74	301.96	2.07	-41.67
N#CCCS(=O)(=O)[N-]C(=O)C1C2C3CC1CC32	REAL250004847414	0	30	-1.0	-47.06	266.76	2.52	-44.54
N#CCCS(=O)(=O)[N-]C(=O)C1CC(N2C=CN=C2)C1	REAL250004847415	0	32	-1.0	-43.89	294.12	2.87	-41.02
N#CCCS(=O)(=O)[N-]C(=O)C1CCCN2C=NN=C12	REAL250004847416	0	31	-1.0	-55.30	283.65	2.70	-52.60
CC1=CC(C(=O)[N-]S(=O)(=O)CCC#N)=CN1C	REAL250004847417	0	29	-1.0	-55.52	275.17	1.99	-53.53
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C(F)=C1	REAL250004847418	0	31	-1.0	-51.99	294.26	3.49	-48.50
CCOC1=C(C(=O)[N-]S(=O)(=O)CCC#N)C=CS1	REAL250004847419	0	29	-1.0	-54.25	289.74	2.15	-52.10
C[NH+](C)CCSCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004847420	0	34	0.0	-61.88	311.67	2.25	-59.63
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004847421	0	37	0.0	-48.13	307.96	2.57	-45.56
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004847421	1	37	0.0	-48.13	307.96	2.57	-45.56
N#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004847422	0	32	-1.0	-47.10	297.10	3.93	-43.17
CCC(=CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004847423	0	35	-1.0	-47.91	311.93	4.33	-43.58
CCC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004847424	0	40	0.0	-38.81	323.26	3.47	-35.34
CCC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004847424	1	40	0.0	-38.81	323.26	3.47	-35.34
CC1CC2CCC(C(=O)[N-]S(=O)(=O)CCC#N)C[N@@H+]2C1	REAL250004847425	0	41	0.0	-37.42	328.02	3.80	-33.62
CC1CC2CCC(C(=O)[N-]S(=O)(=O)CCC#N)C[N@H+]2C1	REAL250004847425	1	41	0.0	-37.42	328.02	3.80	-33.62
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H](N2C=NN=C2)C1	REAL250004847426	0	31	-1.0	-46.73	286.24	3.46	-43.27
O=C([N-]S(=O)(=O)CC1=CC=CC(Cl)=C1)C1=CC=CO1	REAL250004847427	0	28	-1.0	-53.24	285.03	2.91	-50.33
O=C([N-]S(=O)(=O)CC1=CC=CC(Cl)=C1)C1CC1	REAL250004847428	0	28	-1.0	-50.16	275.49	3.39	-46.77
CC(C)CC(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004847429	0	33	-1.0	-48.16	303.20	3.94	-44.22
O=C([N-]S(=O)(=O)CC1=CC=CC(Cl)=C1)C1=COC=C1	REAL250004847430	0	28	-1.0	-53.98	285.35	2.90	-51.08
O=C([N-]S(=O)(=O)CC1=CC=CC(Cl)=C1)C1CCC1	REAL250004847431	0	31	-1.0	-50.36	291.16	3.87	-46.49
CCOCC(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004847432	0	31	-1.0	-51.41	299.55	2.82	-48.59
CC(C)=CC(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004847433	0	31	-1.0	-50.65	294.30	3.86	-46.79
CC1CC1C(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004847434	0	31	-1.0	-50.72	296.87	4.06	-46.66
CSCC(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004847435	0	28	-1.0	-49.69	288.04	3.03	-46.66
CCC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004847436	0	33	-1.0	-49.26	303.65	3.90	-45.36
CC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004847437	0	33	-1.0	-49.54	305.41	3.81	-45.73
CC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004847438	0	30	-1.0	-48.71	285.52	3.27	-45.44
CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004847439	0	33	-1.0	-48.65	307.97	4.15	-44.50
CCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004847440	0	30	-1.0	-48.39	286.47	3.37	-45.02
O=C(CC1CC1)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004847441	0	31	-1.0	-49.02	295.91	4.14	-44.88
COC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004847442	0	31	-1.0	-51.62	297.92	2.57	-49.05
COC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004847443	0	31	-1.0	-51.62	297.92	2.57	-49.05
C=CCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004847444	0	31	-1.0	-48.26	299.28	3.93	-44.33
O=C([N-]S(=O)(=O)CC1=CC=CC(Cl)=C1)C1CC=CC1	REAL250004847445	0	32	-1.0	-49.47	300.51	4.38	-45.09
CCC=CC(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004847446	0	31	-1.0	-50.97	299.65	3.98	-46.99
O=C([N-]S(=O)(=O)CC1=CC=CC(Cl)=C1)C1=CCCC1	REAL250004847447	0	32	-1.0	-52.70	303.01	4.51	-48.19
O=C(C=C1CCC1)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004847448	0	32	-1.0	-52.37	304.14	4.58	-47.79
CC=C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004847449	0	31	-1.0	-52.08	295.41	3.98	-48.10
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC(Cl)=C2)CC1	REAL250004847450	0	31	-1.0	-50.77	295.19	4.07	-46.70
C#CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004847451	0	32	-1.0	-50.18	313.75	4.67	-45.51
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004847452	0	31	-1.0	-50.69	296.87	4.06	-46.63
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004847453	0	31	-1.0	-50.69	296.87	4.06	-46.63
CCC(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004847454	0	27	-1.0	-48.16	264.97	2.60	-45.56
O=C([N-]S(=O)(=O)CC1=CC=CC(Cl)=C1)C1CC12CC2	REAL250004847455	0	32	-1.0	-51.14	307.94	4.86	-46.28
O=C([N-]S(=O)(=O)CC1=CC=CC(Cl)=C1)C1(F)CC1	REAL250004847456	0	28	-1.0	-48.15	282.15	3.44	-44.71
CC(CF)C(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004847457	0	30	-1.0	-44.02	291.32	3.38	-40.64
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004847458	0	29	-1.0	-45.08	296.48	3.81	-41.27
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004847459	0	29	-1.0	-57.39	292.47	3.65	-53.74
CC(C(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1)=C1CC1	REAL250004847460	0	32	-1.0	-52.57	309.87	4.95	-47.62
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-])=C1	REAL250004856387	0	29	-1.0	-44.13	291.36	0.62	-43.51
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856389	0	31	-1.0	-41.68	296.68	1.44	-40.24
CCC(C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1)C(C)C	REAL250004856390	0	36	-1.0	-41.10	311.19	2.61	-38.49
CC(=CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1)C(C)C	REAL250004856391	0	34	-1.0	-43.71	308.32	2.00	-41.71
CC(C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1)=C1CC1	REAL250004856392	0	29	-1.0	-45.69	285.69	1.77	-43.92
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC(F)C2)=C1	REAL250004856393	0	28	-1.0	-43.77	274.15	0.84	-42.93
CCC(F)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856394	0	27	-1.0	-41.35	268.75	0.26	-41.09
CC1CC(C)(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)C1	REAL250004856395	0	34	-1.0	-44.48	301.53	1.71	-42.77
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)CCO1	REAL250004856396	0	30	-1.0	-43.84	285.40	0.13	-43.71
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCC(N)=O)=C1	REAL250004856397	0	28	-1.0	-43.28	278.45	-3.72	-47.00
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC2F)=C1	REAL250004856398	0	25	-1.0	-47.41	257.48	0.29	-47.12
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)CN2N=CN=N2)=C1	REAL250004856399	0	26	-1.0	-44.02	271.10	-1.39	-45.41
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856400	0	34	-1.0	-42.02	313.25	2.16	-39.86
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C=CC2CC2)=C1	REAL250004856401	0	29	-1.0	-44.22	286.32	1.63	-42.59
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(F)CC2CC2)=C1	REAL250004856402	0	31	-1.0	-41.08	300.31	1.81	-39.27
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2COC(=O)N2)=C1	REAL250004856403	0	27	-1.0	-42.41	273.21	-3.95	-46.36
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2COC(=O)N2)=C1	REAL250004856404	0	27	-1.0	-42.39	273.16	-3.94	-46.33
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856405	0	32	-1.0	-45.27	302.15	2.34	-42.93
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCOC2CC2)=C1	REAL250004856406	0	32	-1.0	-40.45	306.65	0.27	-40.18
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)CC(F)C1	REAL250004856407	0	31	-1.0	-49.14	290.86	1.35	-47.79
CCSC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856408	0	31	-1.0	-44.38	303.77	1.34	-43.04
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856409	0	28	-1.0	-44.01	272.68	0.90	-43.11
CC(C)CC(F)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856410	0	33	-1.0	-41.28	307.45	1.53	-39.75
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856411	0	28	-1.0	-40.41	292.09	1.31	-39.10
CCC(CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1)OC	REAL250004856412	0	34	-1.0	-44.49	308.95	1.02	-43.47
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856413	0	34	-1.0	-44.18	313.13	2.23	-41.95
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C23CC(C2)CO3)=C1	REAL250004856414	0	30	-1.0	-46.05	284.93	-0.61	-46.66
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)=C1	REAL250004856415	0	32	-1.0	-42.63	294.76	1.89	-40.74
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2CC(=O)C2)=C1	REAL250004856416	0	30	-1.0	-43.04	291.41	0.60	-42.44
CC(C)(CC#N)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856417	0	31	-1.0	-36.69	298.24	0.84	-35.85
CC1(F)CC(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)C1	REAL250004856418	0	31	-1.0	-40.39	294.93	1.42	-38.97
CCSCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856419	0	28	-1.0	-43.27	285.29	0.78	-42.49
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)O1	REAL250004856420	0	32	-1.0	-46.83	298.11	0.84	-45.99
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC23CC(C2)C3)=C1	REAL250004856421	0	32	-1.0	-43.39	294.55	2.15	-41.24
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856422	0	32	-1.0	-44.30	310.62	2.26	-42.04
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2CC=CC2)=C1	REAL250004856423	0	32	-1.0	-42.73	296.80	1.97	-40.76
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCCCCF)=C1	REAL250004856424	0	33	-1.0	-43.05	311.85	1.92	-41.13
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC(=O)CO2)=C1	REAL250004856425	0	28	-1.0	-42.43	279.86	-0.90	-43.33
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](F)C3)=C1	REAL250004856426	0	29	-1.0	-46.74	286.34	1.52	-45.22
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CCCOC2)=C1	REAL250004856427	0	30	-1.0	-44.18	285.45	-0.35	-44.53
C=CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)CCC1	REAL250004856428	0	32	-1.0	-44.63	295.83	2.03	-42.60
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=CN=CC(C#N)=C3)C[C@H]12	REAL250004856429	0	32	-1.0	-45.22	299.38	2.03	-43.19
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2COC(=O)O2)=C1	REAL250004856430	0	26	-1.0	-43.78	269.37	-0.11	-43.89
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856431	0	28	-1.0	-44.84	273.72	-0.46	-45.30
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)=C1	REAL250004856432	0	32	-1.0	-43.67	293.76	1.98	-41.69
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)=C1	REAL250004856433	0	25	-1.0	-42.57	262.78	0.43	-42.14
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)=C1	REAL250004856434	0	25	-1.0	-42.58	262.77	0.43	-42.15
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CN=CC(C#N)=C3)C[C@@H]12	REAL250004856435	0	32	-1.0	-45.71	300.73	2.07	-43.64
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)O2)=C1	REAL250004856436	0	28	-1.0	-48.67	279.14	0.80	-47.87
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(F)C2CCC2)=C1	REAL250004856437	0	31	-1.0	-41.65	293.01	1.50	-40.15
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C23CC(C2)OC3)=C1	REAL250004856438	0	30	-1.0	-42.01	285.05	-0.76	-42.77
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)[C@H]1C	REAL250004856439	0	31	-1.0	-42.49	280.95	1.44	-41.05
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856440	0	32	-1.0	-42.99	291.39	-0.58	-43.57
CC(C)(F)CCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856441	0	33	-1.0	-41.92	306.26	1.54	-40.38
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)CN2C=NC=N2)=C1	REAL250004856442	0	27	-1.0	-47.64	275.77	1.31	-46.33
C#CCOCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856443	0	27	-1.0	-46.49	281.11	0.33	-46.16
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856444	0	27	-1.0	-45.34	274.19	1.39	-43.95
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)=C1	REAL250004856445	0	26	-1.0	-42.21	265.13	-3.96	-46.17
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C=CC2CCC2)=C1	REAL250004856446	0	32	-1.0	-44.17	302.75	2.16	-42.01
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)O1	REAL250004856447	0	27	-1.0	-44.01	277.54	-2.82	-46.83
CC1=C(S(=O)(=O)[N-]C(=O)C2CCOCC2)N(C)N=C1	REAL250004856448	0	35	-1.0	-44.89	295.03	-0.55	-45.44
CC1=C(S(=O)(=O)[N-]C(=O)CC2CCCCC2)N(C)N=C1	REAL250004856449	0	40	-1.0	-44.61	321.63	2.59	-42.02
CC1=C(S(=O)(=O)[N-]C(=O)C2CC3CCC2C3)N(C)N=C1	REAL250004856450	0	38	-1.0	-46.52	307.61	2.16	-44.36
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C=C2)N(C)N=C1	REAL250004856451	0	31	-1.0	-42.94	285.82	1.78	-41.16
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2)N(C)N=C1	REAL250004856452	0	30	-1.0	-45.82	274.41	-0.06	-45.88
CC1=C(S(=O)(=O)[N-]C(=O)CC2=CC=CS2)N(C)N=C1	REAL250004856453	0	31	-1.0	-44.15	292.04	1.41	-42.74
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CO2)N(C)N=C1	REAL250004856454	0	28	-1.0	-48.29	261.86	-0.39	-48.68
CC1=C(C(=O)[N-]S(=O)(=O)C2=C(C)C=NN2C)SC=C1	REAL250004856455	0	31	-1.0	-46.32	286.49	1.36	-44.96
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=C(C)C=NN2C)S1	REAL250004856456	0	31	-1.0	-47.28	291.38	1.48	-45.80
CC1=C(S(=O)(=O)[N-]C(=O)C=CC2=CC=CO2)N(C)N=C1	REAL250004856457	0	32	-1.0	-48.16	294.39	1.00	-47.16
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2F)N(C)N=C1	REAL250004856458	0	31	-1.0	-52.31	283.99	1.79	-50.52
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2)N(C)N=C1	REAL250004856459	0	31	-1.0	-48.50	279.42	1.71	-46.79
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)C)N(C)N=C1	REAL250004856460	0	33	-1.0	-43.54	280.01	0.69	-42.85
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)C=C1	REAL250004863068	0	32	-1.0	-58.97	297.10	3.81	-55.16
C=C(C)CCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004863069	0	37	-1.0	-50.17	325.57	4.76	-45.41
CCC(C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1)C(C)C	REAL250004863070	0	42	-1.0	-51.03	339.89	5.67	-45.36
CC(=CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1)C(C)C	REAL250004863071	0	40	-1.0	-52.48	337.21	5.27	-47.21
CC(C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1)=C1CC1	REAL250004863072	0	35	-1.0	-54.45	314.54	5.11	-49.34
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC(F)C2)C=C1	REAL250004863073	0	34	-1.0	-48.83	302.99	4.15	-44.68
CCC(F)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004863074	0	33	-1.0	-49.33	297.62	3.58	-45.75
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(C)CC(C)C2)C=C1	REAL250004863075	0	40	-1.0	-53.33	330.38	5.03	-48.30
CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=C(C)C=C2)CCO1	REAL250004863076	0	36	-1.0	-52.42	314.30	3.40	-49.02
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CCC(N)=O)C=C1	REAL250004863077	0	34	-1.0	-51.16	307.33	-0.40	-51.56
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC2F)C=C1	REAL250004863078	0	31	-1.0	-56.01	286.37	3.61	-52.40
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CN2N=CN=N2)C=C1	REAL250004863079	0	32	-1.0	-51.67	299.98	1.93	-49.74
CC(C)=CCCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004863080	0	40	-1.0	-50.57	343.33	5.54	-45.03
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C=CC2CC2)C=C1	REAL250004863081	0	35	-1.0	-53.10	315.21	4.96	-48.14
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(F)CC2CC2)C=C1	REAL250004863082	0	37	-1.0	-49.53	329.20	5.13	-44.40
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2COC(=O)N2)C=C1	REAL250004863083	0	33	-1.0	-49.67	302.04	-0.63	-50.30
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]2COC(=O)N2)C=C1	REAL250004863084	0	33	-1.0	-49.77	302.08	-0.64	-50.41
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004863085	0	38	-1.0	-54.35	330.99	5.67	-48.68
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CCOC2CC2)C=C1	REAL250004863086	0	38	-1.0	-48.58	335.54	3.58	-45.00
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(C)CC(F)C2)C=C1	REAL250004863087	0	37	-1.0	-49.21	319.47	4.62	-44.59
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004863088	0	34	-1.0	-52.53	301.54	4.23	-48.30
CCC(CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1)OC	REAL250004863089	0	40	-1.0	-52.94	337.82	4.18	-48.76
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C(C)C)C=C1	REAL250004863090	0	40	-1.0	-52.98	342.02	5.54	-47.44
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C23CC(C2)CO3)C=C1	REAL250004863091	0	36	-1.0	-54.61	313.78	2.72	-51.89
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)C=C1	REAL250004863092	0	38	-1.0	-51.45	323.66	5.21	-46.24
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC2CC(=O)C2)C=C1	REAL250004863093	0	36	-1.0	-50.96	320.28	3.92	-47.04
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC(C)(F)C2)C=C1	REAL250004863095	0	37	-1.0	-51.97	322.64	4.70	-47.27
CCSCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004863096	0	34	-1.0	-51.76	314.18	4.09	-47.67
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CCC(C)O2)C=C1	REAL250004863097	0	38	-1.0	-55.86	326.99	4.04	-51.82
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC23CC(C2)C3)C=C1	REAL250004863098	0	38	-1.0	-52.12	323.43	5.44	-46.68
CCC=CC=CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004863099	0	38	-1.0	-53.12	339.50	5.58	-47.54
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC2CC=CC2)C=C1	REAL250004863100	0	38	-1.0	-51.39	325.69	5.28	-46.11
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC(=O)CO2)C=C1	REAL250004863101	0	34	-1.0	-50.44	308.74	2.31	-48.13
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](F)C3)C=C1	REAL250004863102	0	35	-1.0	-55.51	315.22	4.86	-50.65
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=CCCOC2)C=C1	REAL250004863103	0	36	-1.0	-52.89	314.34	2.96	-49.93
C=CC1(C(=O)[N-]S(=O)(=O)CC2=CC=C(C)C=C2)CCC1	REAL250004863104	0	38	-1.0	-53.70	324.71	5.35	-48.35
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H](C)C3)C=C1	REAL250004863105	0	38	-1.0	-54.15	328.28	5.37	-48.78
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2COC(=O)O2)C=C1	REAL250004863106	0	32	-1.0	-51.42	298.26	3.09	-48.33
CO[C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004863107	0	34	-1.0	-53.38	302.59	2.74	-50.64
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)C=C1	REAL250004863108	0	38	-1.0	-53.16	319.07	5.17	-47.99
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)C=C1	REAL250004863109	0	31	-1.0	-49.91	293.16	3.71	-46.20
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)C=C1	REAL250004863110	0	31	-1.0	-49.92	293.17	3.71	-46.21
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](C)C3)C=C1	REAL250004863111	0	38	-1.0	-54.65	329.59	5.41	-49.24
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)O2)C=C1	REAL250004863112	0	34	-1.0	-57.58	307.99	3.92	-53.66
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(F)C2CCC2)C=C1	REAL250004863113	0	37	-1.0	-50.11	322.08	4.83	-45.28
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C23CC(C2)OC3)C=C1	REAL250004863114	0	36	-1.0	-50.36	314.02	2.56	-47.80
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)C=C1	REAL250004863115	0	37	-1.0	-53.51	321.05	4.87	-48.64
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]2CCO[C@H]2C)C=C1	REAL250004863116	0	38	-1.0	-53.61	321.85	2.71	-50.90
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CN2C=NC=N2)C=C1	REAL250004863117	0	33	-1.0	-55.66	304.62	4.63	-51.03
C#CCOCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004863118	0	33	-1.0	-55.12	310.01	3.52	-51.60
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004863119	0	33	-1.0	-53.56	303.03	4.67	-48.89
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)C=C1	REAL250004863120	0	32	-1.0	-49.51	294.60	-0.51	-50.02
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C=CC2CCC2)C=C1	REAL250004863121	0	38	-1.0	-53.12	331.64	5.49	-47.63
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC2=CC=C(C)C=C2)O1	REAL250004863122	0	33	-1.0	-52.39	306.41	0.52	-51.87
O=C([N-]S(=O)(=O)C1CCC(C(F)(F)F)CC1)C1CC1	REAL250004863123	0	34	-1.0	-48.59	297.67	3.51	-45.08
CC(=O)[N-]S(=O)(=O)C1CCC(C(F)(F)F)CC1	REAL250004863124	0	30	-1.0	-49.47	254.77	2.19	-47.28
CCC(=O)[N-]S(=O)(=O)C1CCC(C(F)(F)F)CC1	REAL250004863125	0	33	-1.0	-49.43	275.06	2.98	-46.45
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(Cl)O2)CC1	REAL250004863126	0	29	-1.0	-50.03	288.65	2.72	-47.31
C=CCC1(S(=O)(=O)[N-]C(=O)C=CC2=CN(C)N=C2)CC1	REAL250004863127	0	36	-1.0	-56.11	325.33	3.21	-52.90
C=CCC1(S(=O)(=O)[N-]C(=O)CCC2=CSC=C2)CC1	REAL250004863128	0	35	-1.0	-48.92	323.09	4.59	-44.33
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCOCC2)CC1	REAL250004863129	0	36	-1.0	-49.78	299.77	3.06	-46.72
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=C(C)S2)CC1	REAL250004863130	0	35	-1.0	-56.01	320.45	4.47	-51.54
C=CCC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=C(C)O2)CC1	REAL250004863131	0	36	-1.0	-54.33	326.19	4.38	-49.95
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C#N)=C2)CC1	REAL250004863132	0	33	-1.0	-54.36	310.12	4.78	-49.58
C=CCC1(S(=O)(=O)[N-]C(=O)CC2=CC=CC(F)=C2)CC1	REAL250004863133	0	35	-1.0	-49.49	318.11	4.93	-44.56
C=CCC1(S(=O)(=O)[N-]C(=O)CC2CCCCC2)CC1	REAL250004863134	0	41	-1.0	-51.54	331.40	5.03	-46.51
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)SC(C)=C2)CC1	REAL250004863135	0	35	-1.0	-53.17	316.88	4.92	-48.25
C=CCC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(C)C=C2)CC1	REAL250004863136	0	38	-1.0	-51.18	333.11	5.54	-45.64
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C(F)=C2)CC1	REAL250004863137	0	35	-1.0	-52.60	315.86	4.92	-47.68
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(OC)N=C2)CC1	REAL250004863138	0	35	-1.0	-50.09	316.28	0.93	-49.16
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC3CCC2C3)CC1	REAL250004863139	0	39	-1.0	-53.66	318.22	4.59	-49.07
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2Cl)CC1	REAL250004863140	0	32	-1.0	-55.50	301.70	4.68	-50.82
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C=C2)CC1	REAL250004863141	0	32	-1.0	-49.21	295.73	4.34	-44.87
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(Cl)C=C2)CC1	REAL250004863142	0	32	-1.0	-49.60	306.05	4.80	-44.80
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2)CC1	REAL250004863143	0	31	-1.0	-49.94	278.80	3.68	-46.26
C=CCC1(S(=O)(=O)[N-]C(=O)CC2=CC=CS2)CC1	REAL250004863144	0	32	-1.0	-50.57	301.78	3.90	-46.67
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CO2)CC1	REAL250004863145	0	29	-1.0	-55.51	271.59	2.11	-53.40
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)C=CS2)CC1	REAL250004863146	0	32	-1.0	-53.76	297.27	3.77	-49.99
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)S2)CC1	REAL250004863147	0	32	-1.0	-55.21	302.19	3.92	-51.29
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(Cl)=C2)CC1	REAL250004863148	0	32	-1.0	-53.96	306.01	4.91	-49.05
C=CCC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CO2)CC1	REAL250004863149	0	33	-1.0	-53.23	297.16	4.48	-48.75
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(OC)C=C2)CC1	REAL250004863150	0	36	-1.0	-53.81	318.74	3.59	-50.22
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2F)CC1	REAL250004863151	0	32	-1.0	-60.39	293.73	4.27	-56.12
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2)CC1	REAL250004863152	0	32	-1.0	-56.24	289.18	4.21	-52.03
C=CCC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CC=C2)CC1	REAL250004863153	0	38	-1.0	-50.30	333.10	5.66	-44.64
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCCCC2)CC1	REAL250004863154	0	38	-1.0	-52.26	313.71	4.35	-47.91
C=CCC1(S(=O)(=O)[N-]C(=O)CCCCC)CC1	REAL250004863155	0	37	-1.0	-49.56	316.19	4.20	-45.36
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CSC=C2)CC1	REAL250004863156	0	29	-1.0	-53.85	280.11	3.60	-50.25
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)OC=C2)CC1	REAL250004863157	0	32	-1.0	-54.43	289.92	2.87	-51.56
C=CCC1(S(=O)(=O)[N-]C(=O)CC2C=CCC2)CC1	REAL250004863158	0	36	-1.0	-51.24	300.41	5.29	-45.95
C=CCC1(S(=O)(=O)[N-]C(=O)C2=COC=C2)CC1	REAL250004863159	0	29	-1.0	-56.02	271.91	2.10	-53.92
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(OC)=C2)CC1	REAL250004863160	0	36	-1.0	-58.65	318.78	3.71	-54.94
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C#N)C=C2)CC1	REAL250004863161	0	33	-1.0	-47.73	308.37	5.46	-42.27
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCCC2)CC1	REAL250004863162	0	35	-1.0	-51.19	294.75	3.75	-47.44
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2C)CC1	REAL250004863163	0	35	-1.0	-55.04	305.91	4.77	-50.27
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC=C2C)CC1	REAL250004863164	0	38	-1.0	-53.21	323.21	6.14	-47.07
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC(C)=C2)CC1	REAL250004863165	0	38	-1.0	-57.53	331.98	5.53	-52.00
C=CCC1(S(=O)(=O)[N-]C(=O)CCC2CCCC2)CC1	REAL250004863166	0	41	-1.0	-50.17	337.39	5.26	-44.91
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(F)=C2)CC1	REAL250004863167	0	32	-1.0	-54.45	295.69	4.47	-49.98
C=CCC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(F)C=C2)CC1	REAL250004863168	0	35	-1.0	-47.78	318.11	4.93	-42.85
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CS2)CC1	REAL250004863169	0	29	-1.0	-52.67	266.65	3.81	-48.86
C=CCC1(S(=O)(=O)[N-]C(=O)CC(C)(C)C)CC1	REAL250004863170	0	37	-1.0	-47.77	304.89	3.67	-44.10
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)N(C)N=C2)CC1	REAL250004863171	0	35	-1.0	-53.03	294.96	3.02	-50.01
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC(CCC)=NN2)CC1	REAL250004863172	0	38	-1.0	-49.12	335.19	2.61	-46.51
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C)=N2)CC1	REAL250004863173	0	34	-1.0	-59.50	306.62	2.92	-56.58
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(CC)C=C2)CC1	REAL250004863174	0	38	-1.0	-55.85	332.06	5.65	-50.20
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C=C2C)CC1	REAL250004863175	0	38	-1.0	-55.31	327.26	5.46	-49.85
C=CCC1(S(=O)(=O)[N-]C(=O)CC2=CC=CC=C2F)CC1	REAL250004863176	0	35	-1.0	-55.30	316.98	4.82	-50.48
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C)=C2)CC1	REAL250004863177	0	35	-1.0	-56.91	310.69	5.07	-51.84
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C(C)=C2)CC1	REAL250004863178	0	38	-1.0	-57.71	327.55	5.42	-52.29
C=CCC1(S(=O)(=O)[N-]C(=O)CCC2CCCCC2)CC1	REAL250004863179	0	44	-1.0	-49.80	353.89	5.84	-43.96
C=CCC1(S(=O)(=O)[N-]C(=O)CCC(C)C)CC1	REAL250004863180	0	37	-1.0	-49.78	312.26	3.94	-45.84
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2)CC1	REAL250004863181	0	32	-1.0	-54.39	293.58	1.90	-52.49
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC=CCC2)CC1	REAL250004863182	0	36	-1.0	-51.30	303.62	4.42	-46.88
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)OC(C)=C2)CC1	REAL250004863183	0	35	-1.0	-54.92	311.83	3.70	-51.22
C=CCC1(S(=O)(=O)[N-]C(=O)CC2=CC=CC=C2C)CC1	REAL250004863184	0	38	-1.0	-52.28	328.33	5.28	-47.00
C=CCC1(S(=O)(=O)[N-]C(=O)CN2C=CC=CC2=O)CC1	REAL250004863185	0	35	-1.0	-61.51	315.72	3.42	-58.09
C=CCC1(S(=O)(=O)[N-]C(=O)CSCC#N)CC1	REAL250004863186	0	30	-1.0	-52.50	295.57	2.94	-49.56
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CN2C)CC1	REAL250004863187	0	33	-1.0	-59.61	288.71	4.35	-55.26
C=CCC1(S(=O)(=O)[N-]C(=O)CNC(=O)OC)CC1	REAL250004863188	0	33	-1.0	-45.93	301.19	-1.03	-46.96
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)SC)CC1	REAL250004863189	0	32	-1.0	-51.84	293.31	2.88	-48.96
C=CCC1(S(=O)(=O)[N-]C(=O)CCSCC)CC1	REAL250004863190	0	35	-1.0	-47.52	317.89	4.00	-43.52
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(CC)O2)CC1	REAL250004863191	0	35	-1.0	-56.13	314.99	3.71	-52.42
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CN(C)C(=O)C=C2)CC1	REAL250004863192	0	35	-1.0	-47.30	312.29	3.84	-43.46
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(CC)N(C)N=C2)CC1	REAL250004863193	0	38	-1.0	-53.55	317.29	3.75	-49.80
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC(CC)=NN2)CC1	REAL250004863194	0	35	-1.0	-48.55	301.10	2.85	-45.70
C=CCC1(S(=O)(=O)[N-]C(=O)CCC2CCCO2)CC1	REAL250004863195	0	39	-1.0	-51.76	329.61	2.97	-48.79
C=CCC1(S(=O)(=O)[N-]C(=O)C2COCCO2)CC1	REAL250004863196	0	34	-1.0	-51.52	289.50	2.04	-49.48
C=CCC1(S(=O)(=O)[N-]C(=O)CCC(C)(F)F)CC1	REAL250004863197	0	34	-1.0	-47.74	305.81	3.56	-44.18
C=CCC1(S(=O)(=O)[N-]C(=O)CCCOC)CC1	REAL250004863198	0	35	-1.0	-51.22	306.86	1.71	-49.51
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)OCC)CC1	REAL250004863199	0	35	-1.0	-53.19	306.52	2.80	-50.39
C=CCC1(S(=O)(=O)[N-]C(=O)CCCOCC)CC1	REAL250004863200	0	38	-1.0	-51.14	328.72	2.68	-48.46
C=CCC1(S(=O)(=O)[N-]C(=O)CCOC(C)C)CC1	REAL250004863201	0	38	-1.0	-48.08	327.49	2.66	-45.42
C=CCC1(S(=O)(=O)[N-]C(=O)CN(C)C(=O)OC)CC1	REAL250004863202	0	36	-1.0	-55.89	321.94	1.87	-54.02
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CNC=C2C)CC1	REAL250004863203	0	33	-1.0	-60.74	294.53	2.65	-58.09
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C([N+](=O)[O-])N2)CC1	REAL250004863204	0	32	-1.0	-43.74	293.26	4.55	-39.19
C=CCC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=NN2C)CC1	REAL250004863205	0	36	-1.0	-50.73	324.18	3.02	-47.71
C=CCC1(S(=O)(=O)[N-]C(=O)COCC2CC2)CC1	REAL250004863206	0	36	-1.0	-53.03	317.94	3.68	-49.35
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C=C2)CC1	REAL250004863207	0	35	-1.0	-55.34	310.73	4.95	-50.39
C=CCC1(S(=O)(=O)[N-]C(=O)CC2CCCC2)CC1	REAL250004863208	0	38	-1.0	-51.55	314.74	4.40	-47.15
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C)=C2C)CC1	REAL250004863209	0	38	-1.0	-55.98	323.46	5.34	-50.64
C=CCC1(S(=O)(=O)[N-]C(=O)CC2=CSC=C2)CC1	REAL250004863210	0	32	-1.0	-48.68	294.57	4.71	-43.97
C=CCC1(S(=O)(=O)[N-]C(=O)C(CC)CCCC)CC1	REAL250004863211	0	43	-1.0	-51.62	350.75	5.36	-46.26
C=CCC1(S(=O)(=O)[N-]C(=O)C(CC)CC)CC1	REAL250004863212	0	37	-1.0	-50.47	308.92	4.04	-46.43
C=CCC1(S(=O)(=O)[N-]C(=O)CCCCCC)CC1	REAL250004863213	0	40	-1.0	-49.30	337.69	4.98	-44.32
C=CCC1(S(=O)(=O)[N-]C(=O)CCNC(C)=O)CC1	REAL250004863214	0	35	-1.0	-56.93	312.20	0.21	-56.72
C=CCC1(S(=O)(=O)[N-]C(=O)CC2CCCO2)CC1	REAL250004863215	0	36	-1.0	-56.64	307.57	2.75	-53.89
C=CCC1(S(=O)(=O)[N-]C(=O)CSCCOC)CC1	REAL250004863216	0	36	-1.0	-49.23	329.89	2.27	-46.96
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC2OCC)CC1	REAL250004863217	0	36	-1.0	-49.63	317.77	2.56	-47.07
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2C)CC1	REAL250004863218	0	33	-1.0	-46.11	295.48	3.07	-43.04
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2CC)CC1	REAL250004863219	0	36	-1.0	-45.88	313.48	3.99	-41.89
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)NC(C)=O)CC1	REAL250004863220	0	35	-1.0	-48.15	310.63	0.40	-47.75
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)O2)CC1	REAL250004863221	0	32	-1.0	-56.28	293.51	2.93	-53.35
C=CCSCC(=O)[N-]S(=O)(=O)C1(CC=C)CC1	REAL250004863222	0	33	-1.0	-50.85	309.03	3.76	-47.09
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)C=CO2)CC1	REAL250004863223	0	32	-1.0	-53.18	279.98	3.70	-49.48
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)OC(C)=C2C)CC1	REAL250004863224	0	38	-1.0	-58.01	335.13	4.28	-53.73
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)N2C)CC1	REAL250004863225	0	36	-1.0	-60.14	309.04	4.85	-55.29
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(COC)O2)CC1	REAL250004863226	0	36	-1.0	-56.59	327.17	1.99	-54.60
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC(F)=CC=C2C)CC1	REAL250004863227	0	35	-1.0	-49.30	308.22	5.54	-43.76
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C3CC3)=NN2)CC1	REAL250004863228	0	36	-1.0	-48.87	309.56	3.62	-45.25
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)N(C)C(C)=C2)CC1	REAL250004863229	0	39	-1.0	-59.02	319.65	5.39	-53.63
C=CCC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CO2)CC1	REAL250004863230	0	35	-1.0	-49.79	313.85	3.78	-46.01
C=CCC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CS2)CC1	REAL250004863231	0	35	-1.0	-49.25	323.33	4.76	-44.49
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)ON=C2C)CC1	REAL250004863232	0	34	-1.0	-49.95	310.28	2.96	-46.99
C=CCC1(S(=O)(=O)[N-]C(=O)COC2CCCC2)CC1	REAL250004863233	0	39	-1.0	-53.33	323.84	5.07	-48.26
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)NC(=O)CC)CC1	REAL250004863234	0	38	-1.0	-47.83	331.22	1.21	-46.62
C=CCC1(S(=O)(=O)[N-]C(=O)CCN2C=CC=N2)CC1	REAL250004863235	0	35	-1.0	-48.84	306.99	3.74	-45.10
C=CCC1(S(=O)(=O)[N-]C(=O)CN(C)C(C)=O)CC1	REAL250004863236	0	35	-1.0	-58.54	308.12	1.89	-56.65
C=CCC1(S(=O)(=O)[N-]C(=O)CSC(C)C)CC1	REAL250004863237	0	35	-1.0	-51.31	314.49	3.83	-47.48
C=CCC1(S(=O)(=O)[N-]C(=O)CSCCCC)CC1	REAL250004863238	0	38	-1.0	-50.47	339.22	4.78	-45.69
C=CCC1(S(=O)(=O)[N-]C(=O)CCSC)CC1	REAL250004863239	0	32	-1.0	-47.54	296.43	3.11	-44.43
C=CCC1(S(=O)(=O)[N-]C(=O)CSC(C)(C)C)CC1	REAL250004863240	0	38	-1.0	-51.45	323.97	5.22	-46.23
C=CCC1(S(=O)(=O)[N-]C(=O)CC2=C(C)ON=C2C)CC1	REAL250004863241	0	37	-1.0	-50.21	328.98	3.64	-46.57
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)ON=C2CC)CC1	REAL250004863242	0	37	-1.0	-50.23	331.76	3.71	-46.52
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC2(Cl)Cl)CC1	REAL250004863243	0	29	-1.0	-46.10	292.35	3.72	-42.38
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(CC)S2)CC1	REAL250004863244	0	35	-1.0	-54.86	323.68	4.71	-50.15
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2OC)CC1	REAL250004863245	0	36	-1.0	-61.63	316.50	4.60	-57.03
C=CCC1(S(=O)(=O)[N-]C(=O)CCCCCCC)CC1	REAL250004863246	0	43	-1.0	-49.42	359.18	5.77	-43.65
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C(C)C)=NN2)CC1	REAL250004863247	0	38	-1.0	-48.66	319.97	3.40	-45.26
C=CCC1(S(=O)(=O)[N-]C(=O)CSCCC)CC1	REAL250004863248	0	35	-1.0	-50.66	317.72	4.00	-46.66
C=CCC1(S(=O)(=O)[N-]C(=O)C=C(C)C2CC2)CC1	REAL250004863249	0	36	-1.0	-51.96	308.73	4.58	-47.38
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=NC(OC)=C2)CC1	REAL250004863250	0	35	-1.0	-53.34	316.65	1.12	-52.22
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CNC(C(N)=O)=C2)CC1	REAL250004863251	0	34	-1.0	-63.79	298.56	-0.63	-64.42
C=CCC1(S(=O)(=O)[N-]C(=O)C=C(C2CC2)C2CC2)CC1	REAL250004863252	0	40	-1.0	-54.17	338.11	5.76	-48.41
C=CCC1(S(=O)(=O)[N-]C(=O)C=C2CCCC2)CC1	REAL250004863253	0	36	-1.0	-52.40	299.30	5.35	-47.05
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=NN2C)CC1	REAL250004863254	0	35	-1.0	-48.33	299.06	4.16	-44.17
C=CCC1(S(=O)(=O)[N-]C(=O)CCC2=CN(C)N=C2)CC1	REAL250004863255	0	38	-1.0	-51.80	335.92	3.45	-48.35
C=CCC1(S(=O)(=O)[N-]C(=O)C(CC)OCC)CC1	REAL250004863256	0	38	-1.0	-52.26	327.50	3.67	-48.59
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)OCC(C)C)CC1	REAL250004863257	0	41	-1.0	-53.44	348.12	4.28	-49.16
C=CCC1(S(=O)(=O)[N-]C(=O)C=C(C)CCC)CC1	REAL250004863258	0	38	-1.0	-51.69	325.15	4.70	-46.99
C=CCC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(C)S2)CC1	REAL250004863259	0	35	-1.0	-50.58	323.81	4.77	-45.81
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(CC)C=CS2)CC1	REAL250004863260	0	35	-1.0	-52.03	304.03	5.16	-46.87
C=CCC1(S(=O)(=O)[N-]C(=O)CS(C)(=O)=O)CC1	REAL250004863261	0	31	-1.0	-65.08	293.22	-1.02	-66.10
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)OCC2CC2)CC1	REAL250004863262	0	39	-1.0	-53.84	338.19	4.37	-49.47
C=CCC1(S(=O)(=O)[N-]C(=O)CC(C)C2CC2)CC1	REAL250004863263	0	38	-1.0	-50.43	319.61	4.60	-45.83
C=CCC1(S(=O)(=O)[N-]C(=O)CC2CCCCC2C)CC1	REAL250004863264	0	44	-1.0	-50.26	334.84	6.26	-44.00
C=CCC1(S(=O)(=O)[N-]C(=O)COC(C)C)CC1	REAL250004863265	0	35	-1.0	-52.84	306.54	2.83	-50.01
C=CCC1(S(=O)(=O)[N-]C(=O)CC(C2CC2)C2CC2)CC1	REAL250004863266	0	42	-1.0	-50.24	349.97	6.03	-44.21
C=CCCOCC(=O)[N-]S(=O)(=O)C1(CC=C)CC1	REAL250004863267	0	36	-1.0	-52.00	320.58	3.46	-48.54
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)NC2=O)CC1	REAL250004863268	0	35	-1.0	-64.34	311.10	3.00	-61.34
C=CCC1(S(=O)(=O)[N-]C(=O)CCOCCOC)CC1	REAL250004863269	0	39	-1.0	-49.72	340.84	1.18	-48.54
C=CCC1(S(=O)(=O)[N-]C(=O)C2CNC(=O)C2)CC1	REAL250004863270	0	33	-1.0	-46.93	289.74	-0.27	-47.20
C=CCC1(S(=O)(=O)[N-]C(=O)COCCC)CC1	REAL250004863271	0	35	-1.0	-52.43	307.77	2.90	-49.53
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)OCCCC)CC1	REAL250004863272	0	41	-1.0	-52.90	349.52	4.37	-48.53
C=CCC1(S(=O)(=O)[N-]C(=O)COCCC(C)C)CC1	REAL250004863273	0	41	-1.0	-52.10	346.83	4.19	-47.91
C=CCC1(S(=O)(=O)[N-]C(=O)CCCCOC)CC1	REAL250004863274	0	38	-1.0	-48.91	328.36	2.49	-46.42
C=CCCOC(C)C(=O)[N-]S(=O)(=O)C1(CC=C)CC1	REAL250004863275	0	39	-1.0	-52.98	340.80	4.15	-48.83
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CN=C(C)S2)CC1	REAL250004863276	0	31	-1.0	-52.34	283.67	2.68	-49.66
C=CCC1(S(=O)(=O)[N-]C(=O)C=CC2=CSC=N2)CC1	REAL250004863277	0	32	-1.0	-55.30	300.95	3.49	-51.81
C=CCC1(S(=O)(=O)[N-]C(=O)C(CC)OC)CC1	REAL250004863278	0	35	-1.0	-51.39	303.83	2.71	-48.68
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2C)CC1	REAL250004863279	0	32	-1.0	-53.22	283.69	2.66	-50.56
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C(F)(F)F)CC2)CC1	REAL250004863280	0	32	-1.0	-51.45	296.23	4.04	-47.41
C=CCC1(S(=O)(=O)[N-]C(=O)CC2=CN(C)N=C2)CC1	REAL250004863281	0	35	-1.0	-52.89	314.52	2.65	-50.24
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=NN2CC)CC1	REAL250004863282	0	38	-1.0	-48.23	319.40	4.70	-43.53
C=CCC1(S(=O)(=O)[N-]C(=O)CC2=CC=CC(C)=C2)CC1	REAL250004863283	0	38	-1.0	-51.56	333.11	5.53	-46.03
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)(C)CC)CC1	REAL250004863284	0	37	-1.0	-51.38	306.39	3.57	-47.81
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCCCCC2)CC1	REAL250004863285	0	41	-1.0	-51.27	324.94	4.91	-46.36
C=CCC1(S(=O)(=O)[N-]C(=O)CC(C)OC)CC1	REAL250004863286	0	35	-1.0	-51.46	304.50	2.43	-49.03
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C)CCOCC2)CC1	REAL250004863287	0	39	-1.0	-50.72	319.42	2.26	-48.46
C=CCC1(S(=O)(=O)[N-]C(=O)CC2CCCC(C)C2)CC1	REAL250004863288	0	44	-1.0	-50.06	338.23	6.40	-43.66
C=CCC1(S(=O)(=O)[N-]C(=O)CC(C)CCC)CC1	REAL250004863289	0	40	-1.0	-49.16	329.65	4.63	-44.53
C=CCC1(S(=O)(=O)[N-]C(=O)CC(C)CC(C)C)CC1	REAL250004863290	0	43	-1.0	-49.30	346.80	5.14	-44.16
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC=C2F)CC1	REAL250004863291	0	35	-1.0	-58.22	310.20	6.04	-52.18
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCCOC2)CC1	REAL250004863292	0	36	-1.0	-48.41	297.77	2.93	-45.48
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CSC=N2)CC1	REAL250004863293	0	28	-1.0	-57.78	274.88	1.02	-56.76
C=CCC1(S(=O)(=O)[N-]C(=O)CC2CC3CCC2C3)CC1	REAL250004863294	0	42	-1.0	-51.35	329.28	6.32	-45.03
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)=CCC)CC1	REAL250004863295	0	35	-1.0	-53.22	302.62	4.02	-49.20
C=CCC1(S(=O)(=O)[N-]C(=O)CCCN2C=CC=N2)CC1	REAL250004863296	0	38	-1.0	-56.67	335.60	3.63	-53.04
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)OC=N2)CC1	REAL250004863297	0	31	-1.0	-56.12	284.42	-0.59	-56.71
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C)CCCC2)CC1	REAL250004863298	0	38	-1.0	-51.45	312.01	4.99	-46.46
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CN(C)C2=O)CC1	REAL250004863299	0	35	-1.0	-73.68	308.89	3.65	-70.03
C=CCC1(S(=O)(=O)[N-]C(=O)C2=COC=N2)CC1	REAL250004863300	0	28	-1.0	-53.35	256.68	-0.04	-53.39
C=CCC1(S(=O)(=O)[N-]C(=O)CCNC(=O)OC)CC1	REAL250004863301	0	36	-1.0	-52.36	323.32	-0.40	-52.76
C=CCC1(S(=O)(=O)[N-]C(=O)CC2=CCCCC2)CC1	REAL250004863302	0	39	-1.0	-50.93	327.59	5.08	-45.85
C=CCC1(S(=O)(=O)[N-]C(=O)CCCC(C)(C)C)CC1	REAL250004863303	0	43	-1.0	-49.89	349.92	5.11	-44.78
C=CCC1(S(=O)(=O)[N-]C(=O)CC(CC)C(C)C)CC1	REAL250004863304	0	43	-1.0	-49.54	334.92	4.72	-44.82
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)COC)CC1	REAL250004863305	0	35	-1.0	-47.93	305.08	1.64	-46.29
C=CCOCC(=O)[N-]S(=O)(=O)C1(CC=C)CC1	REAL250004863306	0	33	-1.0	-52.77	299.17	2.67	-50.10
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C(C)=C2)CC1	REAL250004863307	0	35	-1.0	-48.73	314.16	5.75	-42.98
C=CCC1(S(=O)(=O)[N-]C(=O)C=CC2CCOCC2)CC1	REAL250004863308	0	40	-1.0	-52.53	339.75	3.38	-49.15
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2C)CC1	REAL250004863309	0	35	-1.0	-54.13	297.63	3.15	-50.98
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CN(CC)N=C2)CC1	REAL250004863310	0	35	-1.0	-52.82	300.88	3.45	-49.37
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CN=C(OC)N=C2)CC1	REAL250004863311	0	34	-1.0	-46.73	311.33	-1.03	-47.76
C=CCC1(S(=O)(=O)[N-]C(=O)COCCCC)CC1	REAL250004863312	0	38	-1.0	-52.21	329.26	3.68	-48.53
C=CCC1(S(=O)(=O)[N-]C(=O)CC2CCOCC2)CC1	REAL250004863313	0	39	-1.0	-48.95	322.60	2.71	-46.24
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)CSC)CC1	REAL250004863314	0	35	-1.0	-47.91	314.84	3.67	-44.24
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC3=CC=CC=C32)CC1	REAL250004863315	0	36	-1.0	-51.50	311.76	6.40	-45.10
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCCC(C)C2)CC1	REAL250004863316	0	41	-1.0	-50.79	326.76	5.52	-45.27
C=CCC1(S(=O)(=O)[N-]C(=O)CCC2CC2)CC1	REAL250004863317	0	35	-1.0	-49.73	304.81	4.21	-45.52
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(C(C)C)OC=N2)CC1	REAL250004863318	0	37	-1.0	-54.27	316.18	2.16	-52.11
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)C(C)C)CC1	REAL250004863319	0	37	-1.0	-49.47	306.26	3.70	-45.77
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCSCC2)CC1	REAL250004863320	0	36	-1.0	-48.22	313.26	4.16	-44.06
C=CCC1(S(=O)(=O)[N-]C(=O)C2=NN(C(C)C)C=C2)CC1	REAL250004863321	0	38	-1.0	-59.38	323.49	4.30	-55.08
C=CCC1(S(=O)(=O)[N-]C(=O)CC2CCC(C)CC2)CC1	REAL250004863322	0	44	-1.0	-50.47	345.35	5.50	-44.97
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)C(C)(C)C)CC1	REAL250004863323	0	40	-1.0	-48.37	318.19	4.02	-44.35
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)CC2CCCC2)CC1	REAL250004863324	0	44	-1.0	-51.15	354.26	5.76	-45.39
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)(C)OC)CC1	REAL250004863325	0	35	-1.0	-53.33	285.99	2.99	-50.34
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC3CCC2O3)CC1	REAL250004863326	0	37	-1.0	-54.85	302.48	3.23	-51.62
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)CCC)CC1	REAL250004863327	0	37	-1.0	-50.48	311.90	3.93	-46.55
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)N(C)N=N2)CC1	REAL250004863328	0	34	-1.0	-56.91	305.13	0.89	-56.02
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)C2=CC=CS2)CC1	REAL250004863329	0	35	-1.0	-50.09	320.64	4.59	-45.50
C=CCC1(S(=O)(=O)[N-]C(=O)CCC(C)(C)C)CC1	REAL250004863330	0	40	-1.0	-49.73	321.30	5.24	-44.49
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC=CC2)CC1	REAL250004863331	0	33	-1.0	-51.64	287.08	3.58	-48.06
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)C2=CSC=C2)CC1	REAL250004863332	0	35	-1.0	-49.94	319.70	4.41	-45.53
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(CC)OC=N2)CC1	REAL250004863333	0	34	-1.0	-53.70	296.22	1.53	-52.17
C=CCC1(S(=O)(=O)[N-]C(=O)C=CC2CCCCC2)CC1	REAL250004863334	0	42	-1.0	-52.02	348.80	5.78	-46.24
C=CCC1(S(=O)(=O)[N-]C(=O)CCCCSC)CC1	REAL250004863335	0	38	-1.0	-48.61	339.43	4.66	-43.95
C=CCC1(S(=O)(=O)[N-]C(=O)CC2CCOC2)CC1	REAL250004863336	0	36	-1.0	-49.65	305.91	1.91	-47.74
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCC(C)CC2)CC1	REAL250004863337	0	41	-1.0	-51.19	334.71	5.03	-46.16
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCCCCCC2)CC1	REAL250004863338	0	44	-1.0	-52.99	335.07	5.22	-47.77
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)C2=CC=CO2)CC1	REAL250004863339	0	35	-1.0	-53.16	312.60	4.06	-49.10
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC(F)=C2)CC1	REAL250004863340	0	35	-1.0	-50.98	314.75	5.26	-45.72
C=CCC1(S(=O)(=O)[N-]C(=O)CC2CCC2)CC1	REAL250004863341	0	35	-1.0	-51.35	299.44	3.87	-47.48
C=CCC1(S(=O)(=O)[N-]C(=O)CC(C)(C)CC)CC1	REAL250004863342	0	40	-1.0	-47.89	319.11	4.16	-43.73
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)C2=CC=C(C)O2)CC1	REAL250004863343	0	38	-1.0	-55.65	334.29	4.84	-50.81
C=CCC1(S(=O)(=O)[N-]C(=O)CCCC2CCCC2)CC1	REAL250004863344	0	44	-1.0	-49.81	358.90	6.03	-43.78
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CN=CC=C2C)CC1	REAL250004863345	0	34	-1.0	-50.85	300.24	3.31	-47.54
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)C2CCCC2)CC1	REAL250004863346	0	41	-1.0	-51.58	333.11	4.99	-46.59
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C=C2F)CC1	REAL250004863347	0	35	-1.0	-60.19	315.12	4.95	-55.24
C=CCC1(S(=O)(=O)[N-]C(=O)C2(CC)CC2)CC1	REAL250004863348	0	35	-1.0	-54.28	300.96	3.95	-50.33
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CSC=C2C)CC1	REAL250004863349	0	32	-1.0	-53.99	297.24	3.71	-50.28
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C#N)S2)CC1	REAL250004863350	0	30	-1.0	-47.46	301.97	3.71	-43.75
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)C=C(C)O2)CC1	REAL250004863351	0	35	-1.0	-56.65	311.40	3.57	-53.08
C=CCC1(S(=O)(=O)[N-]C(=O)CCC2CCC2)CC1	REAL250004863352	0	38	-1.0	-49.67	314.32	5.63	-44.04
C=CCOCCCC(=O)[N-]S(=O)(=O)C1(CC=C)CC1	REAL250004863353	0	39	-1.0	-51.41	341.62	3.25	-48.16
C=CCC1(S(=O)(=O)[N-]C(=O)C2=COCC2)CC1	REAL250004863354	0	31	-1.0	-52.02	279.45	1.75	-50.27
C=CCC1(S(=O)(=O)[N-]C(=O)CCC(F)(F)F)CC1	REAL250004863355	0	31	-1.0	-44.24	291.32	3.04	-41.20
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)C2CC2)CC1	REAL250004863356	0	35	-1.0	-50.77	302.02	3.92	-46.85
C=CCC1(S(=O)(=O)[N-]C(=O)CC2CCCCCC2)CC1	REAL250004863357	0	44	-1.0	-50.59	336.76	6.39	-44.20
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)C2=CN(C)N=C2)CC1	REAL250004863358	0	38	-1.0	-54.74	333.45	3.20	-51.54
C=CCC1(S(=O)(=O)[N-]C(=O)CCC2=COC=C2)CC1	REAL250004863359	0	35	-1.0	-50.73	313.84	3.62	-47.11
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)(C)CC(C)C)CC1	REAL250004863360	0	43	-1.0	-48.25	329.10	5.73	-42.52
C=CCC1(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2C)CC1	REAL250004863361	0	34	-1.0	-58.13	301.95	2.88	-55.25
C=CCC1(S(=O)(=O)[N-]C(=O)C2(CC)CCC2)CC1	REAL250004863362	0	38	-1.0	-54.67	311.25	4.22	-50.45
C=CCC1(S(=O)(=O)[N-]C(=O)C2C(C)(C)C2(C)C)CC1	REAL250004863363	0	41	-1.0	-51.52	331.72	4.80	-46.72
C=CCC1(S(=O)(=O)[N-]C(=O)CCOCC)CC1	REAL250004863364	0	35	-1.0	-47.71	307.22	1.91	-45.80
C=CCC1(S(=O)(=O)[N-]C(=O)CCC2CCOC2)CC1	REAL250004863365	0	39	-1.0	-50.98	327.14	2.66	-48.32
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C#N)=CS2)CC1	REAL250004863366	0	30	-1.0	-51.33	301.30	3.52	-47.81
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C)CCC2)CC1	REAL250004863367	0	35	-1.0	-51.49	285.65	4.44	-47.05
C=CCCCC(=O)[N-]S(=O)(=O)C1(CC=C)CC1	REAL250004863368	0	35	-1.0	-49.56	307.50	3.99	-45.57
C=CCC1(S(=O)(=O)[N-]C(=O)CCC2=CC=C(C)O2)CC1	REAL250004863369	0	38	-1.0	-49.78	328.66	5.51	-44.27
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(OC)=N2)CC1	REAL250004863370	0	35	-1.0	-58.23	313.76	1.15	-57.08
C=CCC1(S(=O)(=O)[N-]C(=O)COC2CCOC2)CC1	REAL250004863371	0	37	-1.0	-52.93	321.54	1.47	-51.46
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC23CCCC3)CC1	REAL250004863372	0	39	-1.0	-53.64	324.56	5.06	-48.58
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC(F)(F)C2)CC1	REAL250004863373	0	32	-1.0	-45.04	284.24	4.23	-40.81
C=CCC1(S(=O)(=O)[N-]C(=O)C2(CCC)CC2)CC1	REAL250004863374	0	38	-1.0	-52.40	324.32	5.32	-47.08
C=CCC1(S(=O)(=O)[N-]C(=O)C(CC)(CC)CC)CC1	REAL250004863375	0	43	-1.0	-52.65	338.27	4.53	-48.12
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CCCC2)CC1	REAL250004863376	0	33	-1.0	-53.91	289.73	3.79	-50.12
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CN(C)C=C2)CC1	REAL250004863377	0	33	-1.0	-58.39	284.54	4.46	-53.93
C=CCC1(S(=O)(=O)[N-]C(=O)C=C2CCC2)CC1	REAL250004863378	0	33	-1.0	-52.75	283.75	4.76	-47.99
C=CCC1(S(=O)(=O)[N-]C(=O)CC2CCCCO2)CC1	REAL250004863379	0	39	-1.0	-54.91	325.66	3.66	-51.25
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C)CCCO2)CC1	REAL250004863380	0	36	-1.0	-53.25	306.41	2.04	-51.21
C=CCC1(S(=O)(=O)[N-]C(=O)C2(CC)COC2)CC1	REAL250004863381	0	36	-1.0	-52.16	308.58	1.72	-50.44
C=CCC1(S(=O)(=O)[N-]C(=O)CC(C)COC)CC1	REAL250004863382	0	38	-1.0	-50.40	322.86	2.32	-48.08
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2C(C)C)CC1	REAL250004863383	0	38	-1.0	-44.88	324.09	4.89	-39.99
C=CCC1(S(=O)(=O)[N-]C(=O)CC2=CC=CN=C2)CC1	REAL250004863384	0	34	-1.0	-50.61	306.54	3.08	-47.53
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCC(C)(C)CC2)CC1	REAL250004863385	0	44	-1.0	-50.91	340.73	6.21	-44.70
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2CC)CC1	REAL250004863386	0	38	-1.0	-52.98	323.32	5.79	-47.19
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCNC(=O)C2)CC1	REAL250004863387	0	36	-1.0	-49.94	309.06	1.17	-48.77
C=CCC1(S(=O)(=O)[N-]C(=O)CCC2=NC(C)=NO2)CC1	REAL250004863388	0	36	-1.0	-46.16	317.57	2.17	-43.99
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2C)CC1	REAL250004863389	0	34	-1.0	-52.47	301.27	2.97	-49.50
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC2(C)CC)CC1	REAL250004863390	0	38	-1.0	-51.97	315.87	4.41	-47.56
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC23CCC3)CC1	REAL250004863391	0	36	-1.0	-53.47	309.37	4.52	-48.95
C=CCC1(S(=O)(=O)[N-]C(=O)CC(CC)CC)CC1	REAL250004863392	0	40	-1.0	-48.94	324.71	4.50	-44.44
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CN=CC(F)=C2)CC1	REAL250004863393	0	31	-1.0	-48.27	290.57	2.48	-45.79
C=CCC1(S(=O)(=O)[N-]C(=O)C2(CCC)CCC2)CC1	REAL250004863394	0	41	-1.0	-51.90	330.44	6.06	-45.84
C=CCC1(S(=O)(=O)[N-]C(=O)C=C(CC)CC)CC1	REAL250004863395	0	38	-1.0	-50.58	319.71	4.60	-45.98
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CN=CC(C)=C2)CC1	REAL250004863396	0	34	-1.0	-53.27	305.60	3.06	-50.21
C=CCC1(S(=O)(=O)[N-]C(=O)CC2CCC(C)C2)CC1	REAL250004863397	0	41	-1.0	-49.92	328.32	6.01	-43.91
C=CCC1(S(=O)(=O)[N-]C(=O)C=C2CCC(C)C2)CC1	REAL250004863398	0	39	-1.0	-52.49	320.91	5.99	-46.50
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C(C)C)CC2)CC1	REAL250004863399	0	38	-1.0	-52.91	316.31	4.94	-47.97
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCSC2)CC1	REAL250004863400	0	33	-1.0	-46.87	295.25	3.34	-43.53
C=CCC1(S(=O)(=O)[N-]C(=O)CCC2=NN=CN2)CC1	REAL250004863401	0	34	-1.0	-52.84	299.99	3.99	-48.85
C=CCC1(S(=O)(=O)[N-]C(=O)CCC2=NNC=N2)CC1	REAL250004863401	1	34	-1.0	-55.13	300.61	3.59	-51.54
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC(C)C2)CC1	REAL250004863402	0	35	-1.0	-52.10	297.29	3.92	-48.18
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=C(C)O2)CC1	REAL250004863403	0	35	-1.0	-57.36	313.13	3.54	-53.82
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)CC(=O)OC)CC1	REAL250004863404	0	37	-1.0	-47.38	323.50	3.19	-44.19
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1(CC=C)CC1	REAL250004863405	0	39	-1.0	-50.97	335.89	4.88	-46.09
C=CCC1(S(=O)(=O)[N-]C(=O)C=CSC)CC1	REAL250004863406	0	30	-1.0	-51.05	287.35	2.79	-48.26
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCC(CC)O2)CC1	REAL250004863407	0	39	-1.0	-55.39	322.68	4.80	-50.59
C=CCC1(S(=O)(=O)[N-]C(=O)C2(CC)CCCC2)CC1	REAL250004863408	0	41	-1.0	-40.93	324.45	6.12	-34.81
C=CCC1(S(=O)(=O)[N-]C(=O)C2(CC(C)C)CCC2)CC1	REAL250004863409	0	44	-1.0	-51.14	345.02	6.47	-44.67
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C)=C2F)CC1	REAL250004863410	0	35	-1.0	-58.92	308.85	6.03	-52.89
C=CCC1(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2CC)CC1	REAL250004863411	0	37	-1.0	-54.34	308.05	4.93	-49.41
C=CCC1(S(=O)(=O)[N-]C(=O)C(C2CC2)C2CC2)CC1	REAL250004863412	0	39	-1.0	-51.93	334.22	5.35	-46.58
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)CC1	REAL250004863413	0	35	-1.0	-52.13	298.66	3.74	-48.39
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C=N2)CC1	REAL250004863414	0	34	-1.0	-58.79	306.46	2.95	-55.84
C=CCC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(C)O2)CC1	REAL250004863415	0	35	-1.0	-53.19	314.37	3.82	-49.37
C=CCC1(S(=O)(=O)[N-]C(=O)C(CCC)C(C)C)CC1	REAL250004863416	0	43	-1.0	-53.61	342.63	5.64	-47.97
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CN2C(C)C)CC1	REAL250004863417	0	39	-1.0	-49.09	327.22	6.39	-42.70
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2OC)CC1	REAL250004863418	0	35	-1.0	-59.37	314.19	2.01	-57.36
C=CCC1(S(=O)(=O)[N-]C(=O)C(CCC)CCC)CC1	REAL250004863419	0	43	-1.0	-50.96	351.78	5.62	-45.34
C=CCC1(S(=O)(=O)[N-]C(=O)CC2(C)CCCCC2)CC1	REAL250004863420	0	44	-1.0	-50.02	339.33	5.22	-44.80
C=CCC1(S(=O)(=O)[N-]C(=O)C2SCCS2)CC1	REAL250004863421	0	31	-1.0	-52.66	294.38	3.91	-48.75
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)(C)COC)CC1	REAL250004863422	0	38	-1.0	-48.42	323.76	2.29	-46.13
C=CCC1(S(=O)(=O)[N-]C(=O)CC2=CC=CO2)CC1	REAL250004863423	0	32	-1.0	-51.84	292.45	2.99	-48.85
C=CCC1(S(=O)(=O)[N-]C(=O)CC(C)SC)CC1	REAL250004863424	0	35	-1.0	-51.44	312.25	3.65	-47.79
C=CCC1(S(=O)(=O)[N-]C(=O)C2(CCOC)CC2)CC1	REAL250004863425	0	39	-1.0	-51.65	336.59	3.00	-48.65
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CN(CCC)N=N2)CC1	REAL250004863426	0	37	-1.0	-52.71	321.83	3.09	-49.62
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C=C2C)CC1	REAL250004863427	0	35	-1.0	-49.27	312.25	4.84	-44.43
C=CCC1(S(=O)(=O)[N-]C(=O)C(CC)SC)CC1	REAL250004863428	0	35	-1.0	-49.36	314.69	3.64	-45.72
C=CCC1(S(=O)(=O)[N-]C(=O)COC2(C)CCC2)CC1	REAL250004863429	0	39	-1.0	-54.26	328.88	3.90	-50.36
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCCCO2)CC1	REAL250004863430	0	36	-1.0	-54.13	298.63	4.04	-50.09
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)CCC2)CC1	REAL250004863431	0	36	-1.0	-46.87	291.54	5.55	-41.32
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(N)=O)O2)CC1	REAL250004863432	0	33	-1.0	-48.75	300.80	-0.08	-48.83
C=CCC1(S(=O)(=O)[N-]C(=O)COC(C)CC)CC1	REAL250004863433	0	38	-1.0	-53.25	327.31	3.64	-49.61
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC2(C)C)CC1	REAL250004863434	0	35	-1.0	-51.00	298.81	3.82	-47.18
C=CCC1(S(=O)(=O)[N-]C(=O)C23CCC(CC2)C3)CC1	REAL250004863435	0	39	-1.0	-54.60	320.24	4.85	-49.75
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCCCS2)CC1	REAL250004863436	0	36	-1.0	-52.33	307.19	5.06	-47.27
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C)COC2)CC1	REAL250004863437	0	33	-1.0	-47.01	278.25	1.78	-45.23
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCCC2C)CC1	REAL250004863438	0	38	-1.0	-53.21	315.69	4.23	-48.98
C=CCC1(S(=O)(=O)[N-]C(=O)COCCCOC)CC1	REAL250004863439	0	39	-1.0	-54.00	341.44	1.97	-52.03
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCC(=O)C(C)C2)CC1	REAL250004863440	0	40	-1.0	-49.64	325.72	4.88	-44.76
C=CCC1(S(=O)(=O)[N-]C(=O)COC(C)(C)C)CC1	REAL250004863441	0	38	-1.0	-53.25	313.45	4.13	-49.12
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)CCCOC)CC1	REAL250004863442	0	41	-1.0	-49.35	345.57	3.01	-46.34
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC(=O)NC(C)=C2)CC1	REAL250004863443	0	35	-1.0	-59.35	313.10	2.01	-57.34
C=CCC1(S(=O)(=O)[N-]C(=O)CCCC(F)(F)F)CC1	REAL250004863444	0	34	-1.0	-49.73	312.82	3.81	-45.92
C=CCC1(S(=O)(=O)[N-]C(=O)C=C(CCC)CCC)CC1	REAL250004863445	0	44	-1.0	-50.71	362.71	6.14	-44.57
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCC(=O)CC2C)CC1	REAL250004863446	0	40	-1.0	-51.64	334.67	4.24	-47.40
C=CCC1(S(=O)(=O)[N-]C(=O)CCC(C)SC)CC1	REAL250004863447	0	38	-1.0	-51.00	334.17	4.42	-46.58
C#CCCCCC(=O)[N-]S(=O)(=O)C1(CC=C)CC1	REAL250004863448	0	36	-1.0	-49.36	321.97	4.72	-44.64
C=CCC1(S(=O)(=O)[N-]C(=O)C2(COC)CC2)CC1	REAL250004863449	0	36	-1.0	-58.36	312.43	2.64	-55.72
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CN=C(C)N=C2C)CC1	REAL250004863450	0	36	-1.0	-47.99	317.98	2.71	-45.28
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)N=CO2)CC1	REAL250004863451	0	31	-1.0	-52.36	284.28	-0.62	-52.98
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)N=C(C)O2)CC1	REAL250004863452	0	34	-1.0	-53.35	306.27	0.13	-53.22
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2CC)CC1	REAL250004863453	0	38	-1.0	-54.29	319.14	3.86	-50.43
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)(Cl)Cl)CC1	REAL250004863454	0	28	-1.0	-43.13	283.57	3.05	-40.08
C=CCC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CN=C2)CC1	REAL250004863455	0	37	-1.0	-49.81	327.93	3.88	-45.93
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCCC(C)(C)C2)CC1	REAL250004863456	0	44	-1.0	-53.15	347.68	5.23	-47.92
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H](C)NC(=O)OC)CC1	REAL250004863457	0	36	-1.0	-47.65	321.60	-0.20	-47.85
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)=C2CCCC2)CC1	REAL250004863458	0	39	-1.0	-55.67	324.87	5.15	-50.52
C=CCC1(S(=O)(=O)[N-]C(=O)CCC2=CC=NC=C2)CC1	REAL250004863459	0	37	-1.0	-48.47	320.86	4.81	-43.66
C=CCC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CC=N2)CC1	REAL250004863460	0	37	-1.0	-52.57	320.18	4.80	-47.77
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CS1	REAL250004880678	0	29	-1.0	-52.90	287.56	3.14	-49.76
C#CCCCS(=O)(=O)[N-]C(=O)C(CCC)OC	REAL250004880679	0	35	-1.0	-51.16	312.87	2.71	-48.45
C#CCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1	REAL250004880680	0	29	-1.0	-60.25	278.60	1.21	-59.04
C#CCCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1Cl	REAL250004880681	0	28	-1.0	-56.15	283.13	2.12	-54.03
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)OC=N1	REAL250004880682	0	32	-1.0	-56.36	301.77	0.32	-56.04
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(F)C=CS1	REAL250004880683	0	26	-1.0	-57.17	271.02	2.53	-54.64
C#CCCCS(=O)(=O)[N-]C(=O)C(C)C(C)COC	REAL250004880684	0	38	-1.0	-50.45	324.40	2.06	-48.39
C#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CCC	REAL250004880685	0	35	-1.0	-51.33	311.91	4.15	-47.18
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN=CS1	REAL250004880686	0	25	-1.0	-51.13	260.89	0.61	-50.52
C#CCCCS(=O)(=O)[N-]C(=O)C1=C2OCCCN2N=C1	REAL250004880687	0	34	-1.0	-60.93	310.78	0.77	-60.16
C#CCCCS(=O)(=O)[N-]C(=O)C(C)(OC)C1CC1	REAL250004880688	0	36	-1.0	-54.13	310.02	3.49	-50.64
C#CCCCS(=O)(=O)[N-]C(=O)C1CCCCC1OC	REAL250004880689	0	39	-1.0	-52.94	330.34	3.62	-49.32
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=N1	REAL250004880690	0	31	-1.0	-54.71	291.97	-0.51	-55.22
C#CCCCS(=O)(=O)[N-]C(=O)CCCC1CC1	REAL250004880691	0	35	-1.0	-49.39	311.72	4.26	-45.13
C#CCCCS(=O)(=O)[N-]C(=O)CCC1=NC=CC=N1	REAL250004880692	0	33	-1.0	-54.36	308.49	2.13	-52.23
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC2=CN=CC=C2O1	REAL250004880693	0	31	-1.0	-50.88	299.03	2.10	-48.78
C#CCCCS(=O)(=O)[N-]C(=O)CCC1=CN=CS1	REAL250004880694	0	31	-1.0	-48.42	303.28	2.16	-46.26
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN(C(C)C)N=N1	REAL250004880695	0	34	-1.0	-53.78	314.45	1.13	-52.65
C#CCCCS(=O)(=O)[N-]C(=O)CC(C)(C)C1CC1	REAL250004880696	0	38	-1.0	-47.36	314.00	4.20	-43.16
C#CCCCS(=O)(=O)[N-]C(=O)CN1CCCCC1=O	REAL250004880697	0	36	-1.0	-58.17	317.59	2.45	-55.72
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(CC)O1	REAL250004880698	0	34	-1.0	-51.22	313.32	0.23	-50.99
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)N=CO1	REAL250004880699	0	32	-1.0	-52.77	301.41	0.38	-52.39
C#CCCCS(=O)(=O)[N-]C(=O)C1(F)CCCCC1	REAL250004880700	0	35	-1.0	-49.65	304.02	3.64	-46.01
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=N1	REAL250004880701	0	29	-1.0	-53.41	291.56	1.95	-51.46
C#CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(C)S1	REAL250004880702	0	35	-1.0	-49.10	330.63	4.82	-44.28
C#CCCCS(=O)(=O)[N-]C(=O)CC1CCCC(=O)N1	REAL250004880703	0	36	-1.0	-54.69	314.84	0.75	-53.94
C#CCCCS(=O)(=O)[N-]C(=O)C1CCCSC1	REAL250004880704	0	33	-1.0	-47.81	299.08	3.43	-44.38
C#CCCCS(=O)(=O)[N-]C(=O)C1=NN2CCOC2=C1	REAL250004880705	0	31	-1.0	-57.87	293.41	-0.84	-58.71
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)C=N1	REAL250004880707	0	37	-1.0	-55.53	330.98	3.53	-52.00
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=N1	REAL250004880708	0	28	-1.0	-54.11	274.10	-0.26	-54.37
C#CCCCS(=O)(=O)[N-]C(=O)[C@H](C)CC1=CC=CC=C1	REAL250004880709	0	38	-1.0	-50.23	334.88	5.40	-44.83
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C)SN=C1C	REAL250004880710	0	31	-1.0	-48.41	302.57	2.28	-46.13
C#CCCCS(=O)(=O)[N-]C(=O)C1=CON=C1C1CC1	REAL250004880711	0	32	-1.0	-50.28	302.97	3.05	-47.23
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN(CCF)N=C1	REAL250004880712	0	32	-1.0	-50.78	307.27	2.25	-48.53
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)OC)N1	REAL250004880713	0	33	-1.0	-48.51	318.30	1.69	-46.82
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN=CN1C	REAL250004880714	0	29	-1.0	-53.70	273.86	3.06	-50.64
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C1CC1	REAL250004880715	0	36	-1.0	-56.46	328.80	3.38	-53.08
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(CCC)O1	REAL250004880716	0	37	-1.0	-50.62	334.81	1.00	-49.62
C#CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)N=C1	REAL250004880717	0	34	-1.0	-51.07	313.57	2.96	-48.11
C#CCCCS(=O)(=O)[N-]C(=O)C(C)(C)CCOC	REAL250004880718	0	38	-1.0	-53.01	325.44	1.91	-51.10
C#CCCCS(=O)(=O)[N-]C(=O)C1(F)CCOC1	REAL250004880719	0	30	-1.0	-49.27	277.25	0.46	-48.81
C#CCCCS(=O)(=O)[N-]C(=O)C1(CCF)CC1	REAL250004880720	0	32	-1.0	-49.36	296.60	3.26	-46.10
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(CC)N(C)C=C1	REAL250004880721	0	36	-1.0	-59.78	320.60	4.22	-55.56
C#CCCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CC1	REAL250004880722	0	35	-1.0	-51.56	301.08	3.60	-47.96
C#CCCCS(=O)(=O)[N-]C(=O)CN1C=C(Cl)C=N1	REAL250004880723	0	29	-1.0	-52.08	294.41	2.08	-50.00
C#CCCCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCCC1	REAL250004880724	0	35	-1.0	-48.64	309.61	3.75	-44.89
C#CCCCS(=O)(=O)[N-]C(=O)CC1(C)CCCC1	REAL250004880725	0	38	-1.0	-48.76	314.82	4.17	-44.59
C#CCCCS(=O)(=O)[N-]C(=O)COCC1=CC=NC=C1	REAL250004880726	0	35	-1.0	-53.68	326.47	2.65	-51.03
C#CCCCS(=O)(=O)[N-]C(=O)CCCCCC#N	REAL250004880727	0	35	-1.0	-54.44	322.46	3.99	-50.45
C#CCCCS(=O)(=O)[N-]C(=O)CC1(C(F)(F)F)CC1	REAL250004880728	0	32	-1.0	-48.61	302.47	3.43	-45.18
C#CCCCS(=O)(=O)[N-]C(=O)C1CC(OCC)C1	REAL250004880729	0	36	-1.0	-49.85	319.04	2.39	-47.46
C#CCCCS(=O)(=O)[N-]C(=O)COCC1=CC=CN=C1	REAL250004880730	0	35	-1.0	-54.59	326.44	2.63	-51.96
C#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CN(C)N=C1	REAL250004880731	0	36	-1.0	-53.01	329.49	3.31	-49.70
C#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CN=C1	REAL250004880732	0	35	-1.0	-51.31	319.92	3.70	-47.61
C#CCCCS(=O)(=O)[N-]C(=O)CC1CCC(=O)NC1	REAL250004880733	0	36	-1.0	-49.43	313.97	0.38	-49.05
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1C1CC1	REAL250004880734	0	34	-1.0	-47.43	311.90	3.82	-43.61
C#CCCCS(=O)(=O)[N-]C(=O)COCC1CCCC1	REAL250004880735	0	39	-1.0	-52.52	337.05	4.10	-48.42
C#CCCCS(=O)(=O)[N-]C(=O)CC1CC2CCC1O2	REAL250004880736	0	37	-1.0	-49.91	315.21	2.33	-47.58
C#CCCCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CCC1	REAL250004880737	0	39	-1.0	-50.15	321.69	4.98	-45.17
C#CCCCS(=O)(=O)[N-]C(=O)C1=CCC(C)(C)CC1	REAL250004880738	0	39	-1.0	-53.36	326.45	4.70	-48.66
C#CCCCS(=O)(=O)[N-]C(=O)C1=CCC(C)CC1	REAL250004880739	0	36	-1.0	-53.14	311.33	4.36	-48.78
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)N=N1	REAL250004880740	0	30	-1.0	-54.89	287.27	1.15	-53.74
C#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004880741	0	34	-1.0	-55.14	295.20	1.60	-53.54
C#CCCCS(=O)(=O)[N-]C(=O)C(C)CC1=CN(C)N=C1	REAL250004880742	0	38	-1.0	-52.00	338.27	3.14	-48.86
C#CCCCS(=O)(=O)[N-]C(=O)CCCCC(C)C	REAL250004880743	0	40	-1.0	-49.00	340.67	4.76	-44.24
C#CCCCS(=O)(=O)[N-]C(=O)C1(C)CCCCO1	REAL250004880744	0	36	-1.0	-50.07	304.76	2.06	-48.01
C#CCCCS(=O)(=O)[N-]C(=O)C1(COC)CCCC1	REAL250004880745	0	39	-1.0	-54.01	331.17	3.10	-50.91
C#CCCCS(=O)(=O)[N-]C(=O)C1C[C@H]2CC(=O)[C@@H]1C2	REAL250004880746	0	35	-1.0	-53.52	305.92	3.08	-50.44
C#CCCCS(=O)(=O)[N-]C(=O)C(C)C1CCC1	REAL250004880747	0	35	-1.0	-50.24	303.96	3.78	-46.46
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C#N)C=N1	REAL250004880748	0	32	-1.0	-49.00	310.83	2.55	-46.45
C#CCCCS(=O)(=O)[N-]C(=O)C(CC)CC(F)F	REAL250004880749	0	34	-1.0	-47.87	302.17	3.93	-43.94
C#CCCCS(=O)(=O)[N-]C(=O)COC(C)(C)CC	REAL250004880750	0	38	-1.0	-53.36	322.80	3.15	-50.21
C#CCCCS(=O)(=O)[N-]C(=O)C1CC(C(C)(C)C)C1	REAL250004880751	0	41	-1.0	-52.11	337.13	4.65	-47.46
C#CCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1C	REAL250004880752	0	32	-1.0	-60.43	297.03	1.86	-58.57
C#CCCCS(=O)(=O)[N-]C(=O)CC(C)C1=CN(C)N=C1	REAL250004880753	0	38	-1.0	-50.72	337.47	3.20	-47.52
C#CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1=CC=CC=C1	REAL250004880754	0	36	-1.0	-52.53	325.03	5.50	-47.03
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN=CC(Cl)=C1	REAL250004880755	0	28	-1.0	-47.03	286.48	2.27	-44.76
C#CCCCS(=O)(=O)[N-]C(=O)C(CCC)CC(C)C	REAL250004880756	0	43	-1.0	-49.97	352.16	5.75	-44.22
C#CCCCS(=O)(=O)[N-]C(=O)C(CC)CC(C)C	REAL250004880757	0	40	-1.0	-50.55	331.86	4.42	-46.13
C#CCCCS(=O)(=O)[N-]C(=O)C1=NN2CCCCC2=C1	REAL250004880758	0	36	-1.0	-61.08	320.40	2.84	-58.24
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C)C=NN1C	REAL250004880759	0	32	-1.0	-49.83	292.05	2.36	-47.47
C#CCCCS(=O)(=O)[N-]C(=O)CC(C)(C)COC	REAL250004880760	0	38	-1.0	-48.22	321.91	2.15	-46.07
C#CCCCS(=O)(=O)[N-]C(=O)C1CCC(F)CC1	REAL250004880761	0	35	-1.0	-53.82	304.05	3.71	-50.11
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(CC)=N1	REAL250004880762	0	34	-1.0	-57.43	312.86	3.06	-54.37
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C)=N1	REAL250004880763	0	34	-1.0	-58.11	309.23	2.81	-55.30
C#CCCCS(=O)(=O)[N-]C(=O)CC1CC(F)(F)C1	REAL250004880764	0	32	-1.0	-48.37	298.18	3.38	-44.99
C#CCCCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=CC=N1	REAL250004880765	0	35	-1.0	-56.29	323.38	2.26	-54.03
C#CCCCS(=O)(=O)[N-]C(=O)C1(CC=C)CCCC1	REAL250004880766	0	39	-1.0	-50.75	326.91	5.32	-45.43
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(OC)N(C)N=C1	REAL250004880767	0	33	-1.0	-55.37	311.57	0.55	-54.82
C#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004880768	0	28	-1.0	-45.49	276.59	2.29	-43.20
C#CCCCS(=O)(=O)[N-]C(=O)C1CC2C=CC1C2	REAL250004880769	0	34	-1.0	-51.42	295.54	3.89	-47.53
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(CCC)NC=C1	REAL250004880770	0	36	-1.0	-58.64	322.22	3.38	-55.26
C#CCCCS(=O)(=O)[N-]C(=O)C(CC(C)C)OC	REAL250004880771	0	38	-1.0	-51.55	329.90	3.23	-48.32
C#CCCCS(=O)(=O)[N-]C(=O)C1SCCCS1	REAL250004880772	0	31	-1.0	-53.38	299.40	3.49	-49.89
C#CCCCS(=O)(=O)[N-]C(=O)C1CCC2CC2C1	REAL250004880773	0	36	-1.0	-50.67	306.41	4.34	-46.33
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C	REAL250004880774	0	32	-1.0	-50.81	295.93	4.20	-46.61
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2NC=NC2=C1	REAL250004880775	0	32	-1.0	-62.37	300.37	3.18	-59.19
C#CCCCS(=O)(=O)[N-]C(=O)C1(C)CC1(F)F	REAL250004880776	0	29	-1.0	-50.38	278.23	2.79	-47.59
C#CCCCS(=O)(=O)[N-]C(=O)C1CCC(=O)N(C)C1	REAL250004880777	0	36	-1.0	-46.97	315.57	1.68	-45.29
C#CCCCS(=O)(=O)[N-]C(=O)CC(C)N1C=CC=N1	REAL250004880778	0	35	-1.0	-48.77	314.06	2.54	-46.23
C#CCCCS(=O)(=O)[N-]C(=O)C1CCCCC1C	REAL250004880779	0	38	-1.0	-49.36	308.96	4.02	-45.34
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN(CCC=C)N=N1	REAL250004880780	0	35	-1.0	-52.90	329.98	1.92	-50.98
C#CCCCS(=O)(=O)[N-]C(=O)C1CCCC(F)C1	REAL250004880781	0	35	-1.0	-50.96	305.64	3.78	-47.18
C#CCCCS(=O)(=O)[N-]C(=O)C1(C)CC1(F)Cl	REAL250004880782	0	29	-1.0	-49.40	287.68	3.12	-46.28
C#CCCCS(=O)(=O)[N-]C(=O)C1(CC=C)CCOCC1	REAL250004880783	0	40	-1.0	-49.32	331.76	3.21	-46.11
C#CCCCS(=O)(=O)[N-]C(=O)C(C)(C)C(=C)C	REAL250004880784	0	35	-1.0	-49.31	304.06	3.27	-46.04
C#CCCCS(=O)(=O)[N-]C(=O)C1=CON=C1COC	REAL250004880785	0	32	-1.0	-51.29	304.87	0.51	-50.78
C#CCCCS(=O)(=O)[N-]C(=O)C1CCC(C)=C(C)C1	REAL250004880786	0	39	-1.0	-51.00	328.75	4.76	-46.24
C#CCCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)C1	REAL250004880787	0	36	-1.0	-51.06	312.69	4.28	-46.78
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC(OC)=CC=N1	REAL250004880788	0	32	-1.0	-57.65	300.32	0.98	-56.67
C#CCCCS(=O)(=O)[N-]C(=O)C1=NN(CC)C=C1	REAL250004880789	0	32	-1.0	-60.54	299.91	2.07	-58.47
C#CCCCS(=O)(=O)[N-]C(=O)C=CC1CCCC1	REAL250004880790	0	36	-1.0	-51.90	316.02	4.42	-47.48
C#CCCCS(=O)(=O)[N-]C(=O)C1CCC(=O)C1	REAL250004880791	0	31	-1.0	-48.85	283.88	2.10	-46.75
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN2CCCCC2=C1	REAL250004880792	0	37	-1.0	-61.71	325.71	4.72	-56.99
C#CCCCS(=O)(=O)[N-]C(=O)CC1(COC)CC1	REAL250004880793	0	36	-1.0	-49.80	320.81	2.22	-47.58
C#CCCCS(=O)(=O)[N-]C(=O)CC1(C)CC1(F)Cl	REAL250004880794	0	32	-1.0	-43.81	307.63	3.67	-40.14
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC(C)C	REAL250004880795	0	38	-1.0	-50.00	325.66	4.34	-45.66
C#CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=NC(C)=N1	REAL250004880796	0	36	-1.0	-50.46	329.53	2.92	-47.54
C#CCCCS(=O)(=O)[N-]C(=O)C1CCCCC1C1CC1	REAL250004880797	0	42	-1.0	-50.97	339.27	5.46	-45.51
C#CCCCS(=O)(=O)[N-]C(=O)C1=NN2CCOCC2=C1	REAL250004880798	0	34	-1.0	-59.51	311.33	0.44	-59.07
C#CCCCS(=O)(=O)[N-]C(=O)CC(C)CCC=C(C)C	REAL250004880799	0	44	-1.0	-48.57	367.27	5.92	-42.65
C#CCCCS(=O)(=O)[N-]C(=O)CC1=NN(C)C=C1	REAL250004880800	0	32	-1.0	-59.16	299.15	1.89	-57.27
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN(CC=C)N=N1	REAL250004880801	0	32	-1.0	-53.65	308.47	1.16	-52.49
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN(C2CCC2)N=N1	REAL250004880802	0	35	-1.0	-53.52	319.59	1.73	-51.79
C#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)(C)C	REAL250004880803	0	41	-1.0	-51.65	347.02	5.09	-46.56
C#CCCCS(=O)(=O)[N-]C(=O)C12CC(C(=O)OC)(C1)C2	REAL250004880804	0	36	-1.0	-50.54	330.68	3.70	-46.84
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN(C(C)C)N=C1C	REAL250004880805	0	38	-1.0	-54.44	337.44	3.19	-51.25
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2CC2)=C1	REAL250004880806	0	36	-1.0	-55.61	323.94	5.64	-49.97
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)O1	REAL250004880807	0	30	-1.0	-50.98	290.15	1.92	-49.06
C#CCCCS(=O)(=O)[N-]C(=O)CCC1CCCCCC1	REAL250004880808	0	44	-1.0	-49.29	351.21	5.51	-43.78
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(N(C)C)C=N1	REAL250004880809	0	35	-1.0	-56.25	319.97	1.26	-54.99
C#CCCCS(=O)(=O)[N-]C(=O)CCCCC#N	REAL250004880810	0	32	-1.0	-49.67	300.96	3.21	-46.46
C#CCCCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=NC=C1	REAL250004880811	0	35	-1.0	-51.17	316.90	3.57	-47.60
C#CCCCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CC=N1	REAL250004880812	0	35	-1.0	-54.81	318.52	4.63	-50.18
C#CCCCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CN=C1	REAL250004880813	0	35	-1.0	-52.58	316.86	3.57	-49.01
C#CCCCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CO1	REAL250004880814	0	33	-1.0	-53.42	304.20	3.73	-49.69
C#CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C)CC1	REAL250004880815	0	38	-1.0	-50.75	320.11	4.30	-46.45
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)NC=C1	REAL250004880816	0	36	-1.0	-58.92	320.81	3.19	-55.73
C#CCCCS(=O)(=O)[N-]C(=O)C=CC1CCCCCC1	REAL250004880817	0	42	-1.0	-51.40	345.85	5.46	-45.94
C#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCC1	REAL250004880818	0	36	-1.0	-52.04	317.89	4.70	-47.34
C#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004880819	0	37	-1.0	-51.48	310.40	4.41	-47.07
C#CCCCS(=O)(=O)[N-]C(=O)CC(C)N1C=CN=C1	REAL250004880820	0	35	-1.0	-45.13	314.68	4.04	-41.09
C#CCCCS(=O)(=O)[N-]C(=O)CC1=NN(CC)C=C1	REAL250004880821	0	35	-1.0	-59.39	320.68	2.76	-56.63
C#CCCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1SC	REAL250004880822	0	32	-1.0	-59.20	305.44	2.57	-56.63
C#CCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2	REAL250004880823	0	31	-1.0	-52.70	283.89	1.15	-51.55
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(SC)=N1	REAL250004880824	0	32	-1.0	-54.02	314.07	2.82	-51.20
C#CCCCS(=O)(=O)[N-]C(=O)C1CC1C1CCCC1	REAL250004880825	0	39	-1.0	-52.48	333.45	5.20	-47.28
C#CCCCS(=O)(=O)[N-]C(=O)CC1(CSC)CC1	REAL250004880826	0	36	-1.0	-49.18	330.16	4.28	-44.90
C#CCCCS(=O)(=O)[N-]C(=O)C1=NN(C(C)(C)C)N=N1	REAL250004880827	0	36	-1.0	-54.97	330.16	1.18	-53.79
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=NN1C	REAL250004880829	0	36	-1.0	-51.58	321.98	3.80	-47.78
C#CCCCS(=O)(=O)[N-]C(=O)C=C(C)C(C)(C)C	REAL250004880830	0	38	-1.0	-51.50	320.70	4.05	-47.45
C#CCCCS(=O)(=O)[N-]C(=O)C=CC1=CN(C)N=N1	REAL250004880831	0	32	-1.0	-57.94	307.77	1.21	-56.73
C#CCCCS(=O)(=O)[N-]C(=O)CN1C=C(C2CC2)C=N1	REAL250004880832	0	36	-1.0	-55.30	328.64	3.70	-51.60
C#CCCCS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004880833	0	33	-1.0	-46.03	309.38	3.98	-42.05
C#CCCCS(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004880834	0	33	-1.0	-50.31	289.60	3.69	-46.62
C#CCCCS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CO1	REAL250004880835	0	33	-1.0	-50.63	306.61	3.47	-47.16
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C(F)F	REAL250004880836	0	29	-1.0	-52.20	284.87	2.14	-50.06
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C(C)C	REAL250004880837	0	38	-1.0	-55.09	331.58	5.21	-49.88
C#CCCCS(=O)(=O)[N-]C(=O)CC(C)N1C=CC(C)=N1	REAL250004880838	0	38	-1.0	-49.39	336.02	3.14	-46.25
C#CCCCS(=O)(=O)[N-]C(=O)C1CCCC2CC21	REAL250004880839	0	36	-1.0	-50.96	306.36	4.26	-46.70
C#CCCCS(=O)(=O)[N-]C(=O)CCCC1=CC=CN=C1	REAL250004880840	0	37	-1.0	-52.01	334.85	3.93	-48.08
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(CF)C=C1	REAL250004880841	0	32	-1.0	-54.31	302.72	4.37	-49.94
C#CCCCS(=O)(=O)[N-]C(=O)C(OC)C1CCOC1	REAL250004880842	0	37	-1.0	-51.79	317.74	1.54	-50.25
C#CCCCS(=O)(=O)[N-]C(=O)CCC1CC1(F)F	REAL250004880843	0	32	-1.0	-50.31	302.27	3.62	-46.69
C#CCCCS(=O)(=O)[N-]C(=O)CCOCCCOC	REAL250004880844	0	39	-1.0	-47.94	347.81	1.06	-46.88
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN=CC(COC)=C1	REAL250004880845	0	35	-1.0	-52.25	324.83	1.46	-50.79
C#CCCCS(=O)(=O)[N-]C(=O)CC1=C(C)C=CO1	REAL250004880846	0	32	-1.0	-52.21	298.42	2.91	-49.30
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCN12	REAL250004880847	0	33	-1.0	-57.84	302.54	2.94	-54.90
C#CCCCS(=O)(=O)[N-]C(=O)C(C)(F)CCCC	REAL250004880848	0	37	-1.0	-48.62	324.07	3.96	-44.66
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1N	REAL250004880849	0	32	-1.0	-46.45	296.48	0.58	-45.87
C#CCCCS(=O)(=O)[N-]C(=O)C1=C2CCCCN2C=C1	REAL250004880850	0	37	-1.0	-61.15	322.84	4.67	-56.48
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)C=C1	REAL250004880851	0	36	-1.0	-53.90	323.94	5.65	-48.25
C#CCCCS(=O)(=O)[N-]C(=O)C(OC)C1CCCC1	REAL250004880852	0	39	-1.0	-53.65	325.91	4.15	-49.50
C#CCCCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=CO1	REAL250004880853	0	35	-1.0	-49.30	317.26	3.62	-45.68
C#CCCCS(=O)(=O)[N-]C(=O)C1CCC1(C)C	REAL250004880854	0	35	-1.0	-51.87	300.55	3.37	-48.50
C#CCCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCCCC2	REAL250004880855	0	42	-1.0	-51.29	343.50	5.35	-45.94
C#CCCCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1CC	REAL250004880856	0	36	-1.0	-55.04	307.55	3.27	-51.77
C#CCCCS(=O)(=O)[N-]C(=O)CC(C)C1CCCO1	REAL250004880857	0	39	-1.0	-50.19	327.12	2.75	-47.44
C#CCCCS(=O)(=O)[N-]C(=O)C1=NOC2=C1COCC2	REAL250004880858	0	33	-1.0	-54.67	304.68	1.03	-53.64
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=N1	REAL250004880859	0	32	-1.0	-54.16	303.94	1.28	-52.88
C#CCCCS(=O)(=O)[N-]C(=O)COCC(F)F	REAL250004880860	0	29	-1.0	-57.55	284.70	1.67	-55.88
C#CCCCS(=O)(=O)[N-]C(=O)C1(C)CC=C(C)CC1	REAL250004880861	0	39	-1.0	-50.87	328.45	4.57	-46.30
C#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1OC(C)(C)C	REAL250004880862	0	39	-1.0	-50.12	338.48	3.00	-47.12
C#CCCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1F	REAL250004880863	0	28	-1.0	-60.69	275.14	1.72	-58.97
C#CCCCS(=O)(=O)[N-]C(=O)C1=COC=C1C	REAL250004880864	0	29	-1.0	-54.52	276.34	2.10	-52.42
C#CCCCS(=O)(=O)[N-]C(=O)C(COC)OC	REAL250004880865	0	33	-1.0	-50.74	300.56	0.56	-50.18
C#CCCCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=CO1	REAL250004880867	0	35	-1.0	-48.48	315.94	3.59	-44.89
C#CCCCS(=O)(=O)[N-]C(=O)C1C2CCCCCCC21	REAL250004880868	0	42	-1.0	-52.33	333.44	5.39	-46.94
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC2=NN=NN2C=C1	REAL250004880869	0	30	-1.0	-47.71	291.51	1.66	-46.05
C#CCCCS(=O)(=O)[N-]C(=O)C1CCC(C2CC2)CC1	REAL250004880870	0	42	-1.0	-50.33	349.97	5.75	-44.58
C#CCCCS(=O)(=O)[N-]C(=O)C(CCC)OCC	REAL250004880871	0	38	-1.0	-51.89	334.39	3.71	-48.18
C#CCCCS(=O)(=O)[N-]C(=O)C1CC(OC)C1	REAL250004880872	0	33	-1.0	-50.01	297.21	1.42	-48.59
C#CCCCS(=O)(=O)[N-]C(=O)C(OCC)C1CC1	REAL250004880873	0	36	-1.0	-53.58	321.23	3.91	-49.67
C#CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CS1	REAL250004880874	0	30	-1.0	-52.47	297.31	3.72	-48.75
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)C)=C1	REAL250004880875	0	38	-1.0	-55.57	334.92	5.45	-50.12
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=C1	REAL250004880876	0	33	-1.0	-53.38	308.79	2.77	-50.61
C#CCCCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=NC=C1	REAL250004880877	0	37	-1.0	-48.01	327.27	3.59	-44.42
C#CCCCS(=O)(=O)[N-]C(=O)CC1=CSC=N1	REAL250004880878	0	28	-1.0	-54.36	280.60	1.30	-53.06
C#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	REAL250004880879	0	28	-1.0	-49.33	269.55	-2.25	-51.58
C#CCCCS(=O)(=O)[N-]C(=O)C1CCCC2(CC2)C1	REAL250004880880	0	39	-1.0	-51.40	330.69	4.99	-46.41
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CCC	REAL250004880881	0	35	-1.0	-50.18	316.98	3.32	-46.86
C#CCCCS(=O)(=O)[N-]C(=O)CN1C=NC=C1C	REAL250004880882	0	32	-1.0	-50.09	299.03	3.71	-46.38
C#CCCCS(=O)(=O)[N-]C(=O)CN1C=[NH+]C=C1C	REAL250004880882	1	33	0.0	-45.95	302.46	4.22	-41.73
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=C1C	REAL250004880883	0	36	-1.0	-54.67	318.76	3.56	-51.11
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(Cl)C=NN1C	REAL250004880884	0	29	-1.0	-48.34	288.70	2.20	-46.14
C#CCCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=CC(C)=C1	REAL250004880885	0	38	-1.0	-51.76	339.94	5.45	-46.31
C#CCCCS(=O)(=O)[N-]C(=O)C(CCCC)C(C)C	REAL250004880886	0	43	-1.0	-49.81	349.93	5.60	-44.21
C#CCCCS(=O)(=O)[N-]C(=O)C(OC)C1CCC1	REAL250004880887	0	36	-1.0	-52.02	316.15	3.33	-48.69
C#CCCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21	REAL250004880888	0	31	-1.0	-50.01	283.51	1.26	-48.75
C#CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL250004880889	0	33	-1.0	-50.87	291.38	3.76	-47.11
C#CCCCS(=O)(=O)[N-]C(=O)C1CCC2(CC2)CC1	REAL250004880890	0	39	-1.0	-50.62	330.66	4.99	-45.63
C#CCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1Cl	REAL250004880891	0	29	-1.0	-58.88	293.71	1.71	-57.17
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(Cl)SC=C1	REAL250004880892	0	26	-1.0	-52.61	279.65	2.97	-49.64
C#CCCCS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CS1	REAL250004880893	0	33	-1.0	-49.92	315.65	4.44	-45.48
C#CCCCS(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004880894	0	33	-1.0	-51.26	295.77	3.79	-47.47
C#CCCCS(=O)(=O)[N-]C(=O)CCC1=CN(C)N=N1	REAL250004880895	0	34	-1.0	-54.90	315.31	1.41	-53.49
C#CCCCS(=O)(=O)[N-]C(=O)CN1N=CC=C1C	REAL250004880896	0	32	-1.0	-53.50	299.10	2.04	-51.46
C#CCCCS(=O)(=O)[N-]C(=O)CC1=CC(C2CC2)=NO1	REAL250004880897	0	35	-1.0	-51.55	324.21	3.81	-47.74
C#CCCCS(=O)(=O)[N-]C(=O)C1=CSC=C1Cl	REAL250004880898	0	26	-1.0	-53.25	279.63	2.91	-50.34
C#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCOCC1	REAL250004880899	0	40	-1.0	-53.18	342.23	3.42	-49.76
C#CCCCS(=O)(=O)[N-]C(=O)CC(CC)C(C)(C)C	REAL250004880900	0	43	-1.0	-49.03	338.98	4.47	-44.56
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1CC	REAL250004880901	0	35	-1.0	-49.76	315.11	4.90	-44.86
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)O1	REAL250004880902	0	29	-1.0	-51.48	291.78	2.54	-48.94
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C(F)F)N=CO1	REAL250004880903	0	28	-1.0	-50.89	279.60	-1.01	-51.90
C#CCCCS(=O)(=O)[N-]C(=O)C=CC1=CN=C(C)S1	REAL250004880904	0	32	-1.0	-51.98	314.33	2.61	-49.37
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=NN21	REAL250004880905	0	31	-1.0	-53.37	295.94	2.60	-50.77
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN2CCOCC2=N1	REAL250004880906	0	34	-1.0	-60.24	311.24	1.18	-59.06
C#CCCCS(=O)(=O)[N-]C(=O)C(OCC)C(C)C	REAL250004880907	0	38	-1.0	-52.62	325.56	3.87	-48.75
C#CCCCS(=O)(=O)[N-]C(=O)[C@H](NC(C)=O)C(C)C	REAL250004880908	0	38	-1.0	-46.91	324.66	1.48	-45.43
C#CCCCS(=O)(=O)[N-]C(=O)[C@@H](NC=O)C(C)C	REAL250004880909	0	35	-1.0	-46.73	302.90	0.80	-45.93
C#CCCCS(=O)(=O)[N-]C(=O)C1=CON=C1C	REAL250004880910	0	28	-1.0	-48.46	271.22	1.47	-46.99
C#CCCCS(=O)(=O)[N-]C(=O)C1=CON=C1CC	REAL250004880911	0	31	-1.0	-48.63	292.71	2.20	-46.43
C#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004880912	0	33	-1.0	-50.86	309.49	3.75	-47.11
C#CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)O1	REAL250004880913	0	34	-1.0	-67.58	311.18	-0.75	-68.33
C#CCCCS(=O)(=O)[N-]C(=O)C(CC)NC(C)=O	REAL250004880914	0	35	-1.0	-47.44	309.71	0.29	-47.15
C#CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1	REAL250004880915	0	29	-1.0	-55.30	275.61	2.39	-52.91
C#CCCCS(=O)(=O)[N-]C(=O)C1COC(=O)N1C	REAL250004880916	0	31	-1.0	-49.38	289.27	0.40	-48.98
C#CCCCS(=O)(=O)[N-]C(=O)C1=NC=C2C=CC=CN21	REAL250004880917	0	32	-1.0	-61.87	300.41	3.88	-57.99
C#CCCCS(=O)(=O)[N-]C(=O)C1=CON=C1C(C)C	REAL250004880918	0	34	-1.0	-49.32	312.58	2.79	-46.53
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C)S1	REAL250004880919	0	32	-1.0	-53.05	304.65	3.90	-49.15
C#CCCCS(=O)(=O)[N-]C(=O)C12CC1CCCC2	REAL250004880920	0	36	-1.0	-53.45	306.70	4.26	-49.19
C#CCCCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCC1	REAL250004880921	0	32	-1.0	-54.69	293.07	3.44	-51.25
C#CCCCS(=O)(=O)[N-]C(=O)C1C(C)OC(C)C1C	REAL250004880922	0	39	-1.0	-52.63	326.52	3.17	-49.46
C#CCCCS(=O)(=O)[N-]C(=O)[C@]12CCC[C@H]1OCC2	REAL250004880923	0	37	-1.0	-51.50	314.14	2.25	-49.25
C#CCCCS(=O)(=O)[N-]C(=O)C1=COC(SC)=C1	REAL250004880924	0	30	-1.0	-53.87	301.93	2.67	-51.20
C#CCCCS(=O)(=O)[N-]C(=O)C1=COC(C(F)F)=C1	REAL250004880925	0	29	-1.0	-54.36	292.53	2.56	-51.80
C#CCCCS(=O)(=O)[N-]C(=O)C1CC(C2CC2)C1	REAL250004880926	0	36	-1.0	-51.95	315.86	4.58	-47.37
C#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCCN1C(C)=O	REAL250004880927	0	36	-1.0	-65.20	318.79	1.90	-63.30
C#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CSC=C1	REAL250004880928	0	33	-1.0	-51.09	315.79	4.45	-46.64
C#CCCCS(=O)(=O)[N-]C(=O)C1(F)CCOCC1	REAL250004880929	0	33	-1.0	-48.63	295.33	1.27	-47.36
C#CCCCS(=O)(=O)[N-]C(=O)C1C(C)C1C1CC1	REAL250004880930	0	36	-1.0	-51.60	309.61	4.64	-46.96
C#CCCCS(=O)(=O)[N-]C(=O)C1CCCC12CC2	REAL250004880931	0	36	-1.0	-52.25	310.75	4.21	-48.04
C#CCCCS(=O)(=O)[N-]C(=O)C1(C)CC2CCC1C2	REAL250004880932	0	39	-1.0	-53.96	318.10	4.30	-49.66
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN=CC(OC)=C1C	REAL250004880933	0	35	-1.0	-50.45	314.19	1.72	-48.73
C#CCCCS(=O)(=O)[N-]C(=O)C(C#N)(CC)CC	REAL250004880934	0	35	-1.0	-47.02	308.86	2.88	-44.14
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN(CCOC)N=C1	REAL250004880935	0	36	-1.0	-51.31	334.34	1.16	-50.15
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004880936	0	27	-1.0	-54.55	265.62	0.55	-54.00
C#CCCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1OC	REAL250004880937	0	32	-1.0	-62.88	298.09	2.05	-60.83
C#CCCCS(=O)(=O)[N-]C(=O)C1CC(C)OC1C	REAL250004880938	0	36	-1.0	-48.51	309.33	1.88	-46.63
C#CCCCS(=O)(=O)[N-]C(=O)C1CC2CC1C1CC12	REAL250004880939	0	37	-1.0	-50.97	300.72	4.05	-46.92
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN(CC)N=C1C	REAL250004880940	0	35	-1.0	-54.59	318.80	2.68	-51.91
C#CCCCS(=O)(=O)[N-]C(=O)C(C)C(C)C(C)(C)C	REAL250004880941	0	43	-1.0	-50.37	331.47	4.25	-46.12
C#CCCCS(=O)(=O)[N-]C(=O)C1(CC)CCNC1=O	REAL250004880942	0	36	-1.0	-50.36	308.09	0.55	-49.81
C#CCCCS(=O)(=O)[N-]C(=O)C(C)CN1C=CC(C)=N1	REAL250004880943	0	38	-1.0	-49.58	340.87	3.48	-46.10
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CN=C1F	REAL250004880944	0	31	-1.0	-57.32	295.74	2.34	-54.98
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(F)C=C1C	REAL250004880945	0	31	-1.0	-45.21	292.38	2.33	-42.88
C#CCCCS(=O)(=O)[N-]C(=O)C1CC12CC(OCC)C2	REAL250004880946	0	40	-1.0	-52.57	350.18	3.81	-48.76
C#CCCCS(=O)(=O)[N-]C(=O)C1=COC(C#N)=C1	REAL250004880947	0	27	-1.0	-47.42	278.29	1.98	-45.44
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN(C(F)F)N=C1	REAL250004880948	0	29	-1.0	-50.91	291.73	1.38	-49.53
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(CCC)S1	REAL250004880949	0	35	-1.0	-52.84	330.75	4.84	-48.00
C#CCCCS(=O)(=O)[N-]C(=O)CCCCCOCC	REAL250004880950	0	41	-1.0	-50.94	357.13	3.51	-47.43
C#CCCCS(=O)(=O)[N-]C(=O)C1=NC=C2CCCCN21	REAL250004880951	0	36	-1.0	-57.44	317.15	3.45	-53.99
C#CCCCS(=O)(=O)[N-]C(=O)C1=NOC=C1C	REAL250004880952	0	28	-1.0	-55.42	270.47	1.34	-54.08
C#CCCCS(=O)(=O)[N-]C(=O)C1CCC12CCOCC2	REAL250004880953	0	40	-1.0	-48.75	322.47	3.03	-45.72
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN2C=CN=C2N=C1	REAL250004880954	0	31	-1.0	-48.08	296.27	4.67	-43.41
C#CCCCS(=O)(=O)[N-]C(=O)C1CC1C1CC1C	REAL250004880955	0	36	-1.0	-52.21	316.72	4.63	-47.58
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N(CC)N=C1	REAL250004880956	0	35	-1.0	-53.42	316.49	2.56	-50.86
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN(CC2CC2)N=C1	REAL250004880957	0	36	-1.0	-52.62	331.96	3.68	-48.94
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN=C2C=CNC2=C1	REAL250004880958	0	32	-1.0	-56.09	300.72	1.67	-54.42
C#CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(CC)C=N1	REAL250004880959	0	37	-1.0	-56.15	333.50	3.92	-52.23
C#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1OC[C@@H]2CCC[C@@H]21	REAL250004880960	0	37	-1.0	-56.38	312.81	3.13	-53.25
C#CCCCS(=O)(=O)[N-]C(=O)C1=NC=CN=C1SC	REAL250004880961	0	31	-1.0	-55.58	303.83	0.97	-54.61
C#CCCCS(=O)(=O)[N-]C(=O)C1=NN(C)N=N1	REAL250004880962	0	27	-1.0	-53.58	268.41	-0.87	-54.45
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)O1	REAL250004880963	0	32	-1.0	-53.55	305.11	1.00	-52.55
C#CCCCS(=O)(=O)[N-]C(=O)CC1=CN=C(C)O1	REAL250004880964	0	31	-1.0	-52.64	294.53	-0.27	-52.91
C#CCCCS(=O)(=O)[N-]C(=O)CC1CCN(C)C1=O	REAL250004880965	0	36	-1.0	-65.11	316.49	2.99	-62.12
C#CCCCS(=O)(=O)[N-]C(=O)C1(C)CCCC1CC	REAL250004880966	0	41	-1.0	-53.15	333.43	4.68	-48.47
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)SC=N1	REAL250004880967	0	32	-1.0	-57.58	307.64	2.61	-54.97
C#CCCCS(=O)(=O)[N-]C(=O)CC1=C(C)C=C(C)S1	REAL250004880968	0	35	-1.0	-50.93	327.62	4.60	-46.33
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CO1	REAL250004880969	0	29	-1.0	-53.72	279.06	2.14	-51.58
C#CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1F	REAL250004880970	0	33	-1.0	-56.07	312.56	4.68	-51.39
C#CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)C=C1	REAL250004880971	0	33	-1.0	-49.95	313.46	4.71	-45.24
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CN2N=CC=C12	REAL250004880972	0	32	-1.0	-55.02	299.83	3.62	-51.40
C#CCCCS(=O)(=O)[N-]C(=O)CC1CCNC1=O	REAL250004880973	0	33	-1.0	-64.09	296.10	0.63	-63.46
C#CCCCS(=O)(=O)[N-]C(=O)C1CNC(=O)N1C	REAL250004880974	0	32	-1.0	-51.61	293.04	-1.06	-52.67
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N=CN1	REAL250004880975	0	29	-1.0	-51.87	273.87	1.47	-50.40
C#CCCCS(=O)(=O)[N-]C(=O)C1(C2=CC(C)=NO2)CC1	REAL250004880976	0	35	-1.0	-48.55	320.85	4.10	-44.45
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC(=O)N(C)C=N1	REAL250004880977	0	31	-1.0	-60.58	295.86	1.94	-58.64
C#CCCCS(=O)(=O)[N-]C(=O)C(CC)CCC	REAL250004880978	0	37	-1.0	-49.89	314.71	3.91	-45.98
C#CCCCS(=O)(=O)[N-]C(=O)C1C2(CC2)C12CC2	REAL250004880979	0	34	-1.0	-53.26	312.57	4.89	-48.37
C#CCCCS(=O)(=O)[N-]C(=O)CC(C)(C)CC(F)F	REAL250004880980	0	37	-1.0	-47.34	314.87	3.66	-43.68
C#CCCCS(=O)(=O)[N-]C(=O)C1CCC=CCC1	REAL250004880981	0	36	-1.0	-50.15	305.30	4.19	-45.96
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N(CC)C=C1	REAL250004880982	0	36	-1.0	-58.95	320.72	4.39	-54.56
C#CCCCS(=O)(=O)[N-]C(=O)C1(C)CC(F)(F)C1	REAL250004880983	0	32	-1.0	-52.16	293.84	3.11	-49.05
C#CCCCS(=O)(=O)[N-]C(=O)C1(OC(C)C)CCC1	REAL250004880984	0	39	-1.0	-49.44	328.90	4.01	-45.43
C#CCCCS(=O)(=O)[N-]C(=O)[C@]1(C)CCC(=O)N1	REAL250004880985	0	33	-1.0	-48.65	298.27	-0.35	-49.00
C#CCCCS(=O)(=O)[N-]C(=O)C1=COC(C(C)(C)C)=N1	REAL250004880986	0	37	-1.0	-54.29	335.75	0.62	-53.67
C#CCCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1CC1	REAL250004880987	0	36	-1.0	-49.99	321.62	4.95	-45.04
C#CCCCS(=O)(=O)[N-]C(=O)CC(C)(C)C=C	REAL250004880988	0	35	-1.0	-47.03	298.97	3.34	-43.69
C#CCCCS(=O)(=O)[N-]C(=O)C12CC(C(C)(C)C)(C1)C2	REAL250004880989	0	42	-1.0	-52.30	358.02	5.52	-46.78
C#CCCCS(=O)(=O)[N-]C(=O)C1CC(C)CO1	REAL250004880990	0	33	-1.0	-54.28	293.92	2.23	-52.05
C#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1C1CC1	REAL250004880991	0	37	-1.0	-50.10	322.02	2.99	-47.11
C#CCCCS(=O)(=O)[N-]C(=O)C1=NN(CC(C)C)C=C1	REAL250004880992	0	38	-1.0	-60.63	341.20	3.60	-57.03
C#CCCCS(=O)(=O)[N-]C(=O)CC1CC(C)(C)CO1	REAL250004880993	0	39	-1.0	-54.79	333.86	3.25	-51.54
C#CCCCS(=O)(=O)[N-]C(=O)C1CCCC(=O)N1C	REAL250004880994	0	36	-1.0	-51.60	313.03	1.64	-49.96
C#CCCCS(=O)(=O)[N-]C(=O)CC1CCC2(CCC2)O1	REAL250004880995	0	40	-1.0	-57.01	341.13	4.14	-52.87
C#CCCCS(=O)(=O)[N-]C(=O)C1CCC(=C)CC1	REAL250004880996	0	36	-1.0	-50.17	311.65	4.13	-46.04
C#CCCCS(=O)(=O)[N-]C(=O)C1CCOC2(CCC2)C1	REAL250004880997	0	40	-1.0	-50.75	334.97	3.15	-47.60
C#CCCCS(=O)(=O)[N-]C(=O)C1CCC=CCCC1	REAL250004880998	0	39	-1.0	-50.07	317.71	4.53	-45.54
C#CCCCS(=O)(=O)[N-]C(=O)C1=C2CCCC2=NN1C	REAL250004880999	0	36	-1.0	-53.91	319.11	3.59	-50.32
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C1CC1	REAL250004881000	0	33	-1.0	-51.53	305.06	3.35	-48.18
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC(F)=NC=C1C	REAL250004881001	0	31	-1.0	-45.77	292.54	2.32	-43.45
C#CCCCS(=O)(=O)[N-]C(=O)C(C)C1CCCO1	REAL250004881002	0	36	-1.0	-51.05	305.47	2.85	-48.20
C#CCCCS(=O)(=O)[N-]C(=O)COCC1=CC=CC=N1	REAL250004881003	0	35	-1.0	-53.76	324.36	2.72	-51.04
C#CCCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CCC1	REAL250004881004	0	36	-1.0	-51.72	307.31	4.38	-47.34
C#CCCCS(=O)(=O)[N-]C(=O)C1(C2CCCCC2)CC1	REAL250004881005	0	42	-1.0	-52.90	345.09	5.75	-47.15
C#CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C(=O)OC	REAL250004881006	0	32	-1.0	-59.80	300.92	2.56	-57.24
C#CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCO[C@H]1C(=C)C	REAL250004881007	0	37	-1.0	-51.46	319.72	2.69	-48.77
C#CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)C1	REAL250004881008	0	36	-1.0	-62.20	316.91	-0.33	-62.53
C#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC=CC[C@H]1C	REAL250004881009	0	36	-1.0	-51.19	309.40	4.01	-47.18
C#CCCCS(=O)(=O)[N-]C(=O)CSCC#C	REAL250004881010	0	28	-1.0	-51.70	287.41	2.99	-48.71
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C(C)=O)=C1	REAL250004881011	0	33	-1.0	-57.97	312.67	2.23	-55.74
C#CCCCS(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004881012	0	27	-1.0	-60.34	266.21	0.84	-59.50
C#CCCCS(=O)(=O)[N-]C(=O)C1C2CCC(=O)C21	REAL250004881013	0	32	-1.0	-48.37	285.54	2.69	-45.68
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1OC	REAL250004881014	0	33	-1.0	-61.51	311.11	-0.38	-61.89
C#CCCCS(=O)(=O)[N-]C(=O)C1C(C)C1OCC	REAL250004881015	0	36	-1.0	-48.16	319.11	2.49	-45.67
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)N1C	REAL250004881016	0	33	-1.0	-51.84	306.38	2.19	-49.65
C#CCCCS(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004881017	0	28	-1.0	-48.80	272.10	1.54	-47.26
C#CCCCS(=O)(=O)[N-]C(=O)CCN1C=NN=N1	REAL250004881018	0	30	-1.0	-46.88	288.05	1.30	-45.58
C#CCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004881019	0	33	-1.0	-53.48	293.09	3.73	-49.75
C#CCCCS(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=N1	REAL250004881020	0	33	-1.0	-60.53	311.59	4.09	-56.44
C#CCCCS(=O)(=O)[N-]C(=O)CC1CC=CCC1	REAL250004881021	0	36	-1.0	-50.14	309.11	4.28	-45.86
C#CCCCS(=O)(=O)[N-]C(=O)CC1CCCC1(F)F	REAL250004881022	0	35	-1.0	-56.93	309.82	3.79	-53.14
C#CCCCS(=O)(=O)[N-]C(=O)CC1CCC(C2CC2)O1	REAL250004881023	0	40	-1.0	-56.38	345.97	4.46	-51.92
C#CCCCS(=O)(=O)[N-]C(=O)C1CC[C@@H]2C[C@@H]2CC1	REAL250004881024	0	39	-1.0	-50.52	322.44	4.94	-45.58
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC(C#N)=CC=C1C	REAL250004881025	0	33	-1.0	-49.60	311.59	4.55	-45.05
C#CCCCS(=O)(=O)[N-]C(=O)C1(C)C=CCC1	REAL250004881026	0	33	-1.0	-51.26	292.51	3.46	-47.80
C#CCCCS(=O)(=O)[N-]C(=O)C1(CCCC)CC1	REAL250004881027	0	38	-1.0	-53.13	333.00	4.67	-48.46
C#CCCCS(=O)(=O)[N-]C(=O)CC1=NOC(C)=C1	REAL250004881028	0	31	-1.0	-57.40	293.28	2.32	-55.08
C#CCCCS(=O)(=O)[N-]C(=O)C(C)(C)CC(C)(C)C	REAL250004881029	0	43	-1.0	-45.77	328.03	4.81	-40.96
C#CCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC21CCC1	REAL250004881030	0	38	-1.0	-49.84	328.16	3.22	-46.62
C#CCCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=NO1	REAL250004881031	0	31	-1.0	-51.02	294.05	2.32	-48.70
C#CCCCS(=O)(=O)[N-]C(=O)CC(C=C)CC	REAL250004881032	0	35	-1.0	-48.05	308.65	3.71	-44.34
C#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=NN1C	REAL250004881033	0	36	-1.0	-50.76	328.57	3.16	-47.60
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CN2C=N1	REAL250004881034	0	32	-1.0	-59.95	302.62	4.89	-55.06
C#CCCCS(=O)(=O)[N-]C(=O)CC1(C=C)CCCCC1	REAL250004881035	0	42	-1.0	-48.24	333.52	4.82	-43.42
C#CCCCS(=O)(=O)[N-]C(=O)CC1=NN(C(C)C)C=C1	REAL250004881036	0	38	-1.0	-59.53	339.38	3.29	-56.24
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN(C2CCC2)N=C1	REAL250004881037	0	36	-1.0	-52.93	324.46	3.22	-49.71
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2O1	REAL250004881038	0	31	-1.0	-55.15	299.07	2.03	-53.12
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C1CCC1	REAL250004881039	0	36	-1.0	-51.31	319.23	4.03	-47.28
C#CCCCS(=O)(=O)[N-]C(=O)C=CC1=C(C)N=CS1	REAL250004881040	0	32	-1.0	-52.00	311.85	2.42	-49.58
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC2	REAL250004881041	0	34	-1.0	-62.89	309.67	4.25	-58.64
C#CCCCS(=O)(=O)[N-]C(=O)CCC1=NOC(C)=C1	REAL250004881042	0	34	-1.0	-51.57	315.43	3.05	-48.52
C#CCCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+]1C(C)C	REAL250004881043	0	41	0.0	-41.03	325.07	3.80	-37.23
C#CCCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+]1C(C)C	REAL250004881043	1	41	0.0	-41.41	331.70	3.94	-37.47
C#CCCCS(=O)(=O)[N-]C(=O)C1CCCN1C(C)C	REAL250004881043	1	40	-1.0	-52.81	330.64	1.90	-50.91
C#CCCCS(=O)(=O)[N-]C(=O)C=CC1=CN=CC(F)=C1	REAL250004881044	0	32	-1.0	-48.84	308.35	2.94	-45.90
C#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1CC	REAL250004881045	0	36	-1.0	-48.03	314.31	2.02	-46.01
C#CCCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1C	REAL250004881046	0	38	-1.0	-51.89	331.15	5.18	-46.71
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC(OC)=NC=N1	REAL250004881047	0	31	-1.0	-50.74	297.90	-0.09	-50.83
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(OC)=N1	REAL250004881048	0	31	-1.0	-52.80	297.74	-1.87	-54.67
C#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CSCC(=O)N1	REAL250004881049	0	31	-1.0	-46.38	296.80	-0.20	-46.58
C#CCCCS(=O)(=O)[N-]C(=O)CC(C)(C)C(F)F	REAL250004881050	0	34	-1.0	-45.81	300.29	3.11	-42.70
C#CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)N1C	REAL250004881051	0	33	-1.0	-51.61	301.42	1.52	-50.09
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)O1	REAL250004881052	0	26	-1.0	-47.36	263.60	1.56	-45.80
C#CCCCS(=O)(=O)[N-]C(=O)C1CCCCC1F	REAL250004881053	0	35	-1.0	-53.20	304.50	3.76	-49.44
C#CCCCS(=O)(=O)[N-]C(=O)C1(C)C(C)(C)C1(C)C	REAL250004881054	0	41	-1.0	-52.97	331.30	4.24	-48.73
C#CCCCS(=O)(=O)[N-]C(=O)C1=NC=C(C)C=C1C	REAL250004881055	0	34	-1.0	-56.06	308.08	2.91	-53.15
C#CCCCS(=O)(=O)[N-]C(=O)C1(C)CC=CC1	REAL250004881056	0	33	-1.0	-50.50	292.27	3.44	-47.06
C#CCCCS(=O)(=O)[N-]C(=O)C1(C(C)C)COC1	REAL250004881057	0	36	-1.0	-51.48	304.74	1.41	-50.07
C#CCCCS(=O)(=O)[N-]C(=O)C1=C2C=COC2=CC=N1	REAL250004881058	0	31	-1.0	-59.13	295.80	1.95	-57.18
C#CCCCS(=O)(=O)[N-]C(=O)C12CCOC1CCCC2	REAL250004881059	0	40	-1.0	-52.60	323.93	3.04	-49.56
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)C=N1	REAL250004881060	0	34	-1.0	-57.89	309.31	2.85	-55.04
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN2CCCCC2=N1	REAL250004881061	0	36	-1.0	-61.86	320.33	3.56	-58.30
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1C	REAL250004881062	0	36	-1.0	-50.86	325.53	3.79	-47.07
C#CCCCS(=O)(=O)[N-]C(=O)CC1CCCOCC1	REAL250004881063	0	39	-1.0	-48.82	320.02	2.41	-46.41
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN(CC=C)N=C1	REAL250004881064	0	33	-1.0	-52.58	313.47	2.66	-49.92
C#CCCCS(=O)(=O)[N-]C(=O)C12CCC(C)(CC1)OC2	REAL250004881065	0	40	-1.0	-50.59	331.79	2.84	-47.75
C#CCCCS(=O)(=O)[N-]C(=O)C1(C)CCC(C)CC1	REAL250004881066	0	41	-1.0	-51.80	333.47	4.60	-47.20
C#CCCCS(=O)(=O)[N-]C(=O)CC1=CN(C)N=N1	REAL250004881067	0	31	-1.0	-62.43	293.15	0.68	-61.75
C#CCCCS(=O)(=O)[N-]C(=O)CCC1=CC(C)=NO1	REAL250004881068	0	34	-1.0	-47.87	315.45	3.10	-44.77
C#CCCCS(=O)(=O)[N-]C(=O)CC1C(C)(C)C1(C)C	REAL250004881069	0	41	-1.0	-51.54	340.04	4.78	-46.76
C#CCCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC(C)(C)C2	REAL250004881070	0	42	-1.0	-50.78	350.06	5.30	-45.48
C#CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C)CC(C)(C)C1	REAL250004881071	0	44	-1.0	-51.67	354.10	5.16	-46.51
C#CCCCS(=O)(=O)[N-]C(=O)C(CC(C)C)C(C)C	REAL250004881072	0	43	-1.0	-50.15	345.79	5.31	-44.84
C#CCCCS(=O)(=O)[N-]C(=O)C1C2CCC(C2)C1(C)C	REAL250004881073	0	42	-1.0	-52.59	331.52	4.82	-47.77
C#CCCCS(=O)(=O)[N-]C(=O)[C@H](C)N1C=NN=N1	REAL250004881074	0	30	-1.0	-42.00	283.40	0.75	-41.25
C#CCCCS(=O)(=O)[N-]C(=O)CCC(=O)NC	REAL250004881075	0	32	-1.0	-50.12	296.72	-0.54	-50.66
C#CCCCS(=O)(=O)[N-]C(=O)CC1(C(=C)F)CCC1	REAL250004881076	0	36	-1.0	-47.69	315.25	4.11	-43.58
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1F	REAL250004881077	0	30	-1.0	-51.93	300.09	4.00	-47.93
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(C(N)=O)=C1	REAL250004881078	0	32	-1.0	-56.94	306.85	-1.39	-58.33
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC(C(N)=O)=CC=N1	REAL250004881079	0	32	-1.0	-65.81	305.50	-1.57	-67.38
C#CCCCS(=O)(=O)[N-]C(=O)COC1(C)CCCC1	REAL250004881080	0	39	-1.0	-53.72	330.72	3.82	-49.90
C#CCCCS(=O)(=O)[N-]C(=O)CCC1CC(F)(F)C1	REAL250004881081	0	35	-1.0	-47.80	320.05	4.16	-43.64
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(F)=N1	REAL250004881082	0	31	-1.0	-54.31	297.36	2.23	-52.08
C#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004881083	0	34	-1.0	-51.14	298.99	1.98	-49.16
C#CCCCS(=O)(=O)[N-]C(=O)CCC1CC1(C)C	REAL250004881084	0	38	-1.0	-49.55	330.24	4.62	-44.93
C#CCCCS(=O)(=O)[N-]C(=O)C1CCOC(C)(C)C1	REAL250004881085	0	39	-1.0	-51.01	325.07	2.43	-48.58
C#CCCCS(=O)(=O)[N-]C(=O)CCCCC(F)(F)F	REAL250004881086	0	34	-1.0	-47.57	319.74	3.86	-43.71
C#CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](OC(F)F)C1	REAL250004881087	0	33	-1.0	-51.51	309.37	1.77	-49.74
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C(C)(C)C	REAL250004881088	0	38	-1.0	-49.41	323.20	4.49	-44.92
C#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C1CC1	REAL250004881089	0	39	-1.0	-52.67	328.50	5.01	-47.66
C#CCCCS(=O)(=O)[N-]C(=O)C1CCCC1OC	REAL250004881090	0	36	-1.0	-55.72	312.39	2.31	-53.41
C#CCCCS(=O)(=O)[N-]C(=O)C1CC2CCCC21	REAL250004881091	0	36	-1.0	-50.86	301.67	4.12	-46.74
C#CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C(=O)OC)C1	REAL250004881092	0	35	-1.0	-55.97	318.64	3.09	-52.88
C#CCCCS(=O)(=O)[N-]C(=O)C1=CSC(CC)=N1	REAL250004881093	0	31	-1.0	-56.20	303.88	1.84	-54.36
C#CCCCS(=O)(=O)[N-]C(=O)C1CCC2CC2CC1	REAL250004881094	0	39	-1.0	-50.55	322.69	4.94	-45.61
C#CCCCS(=O)(=O)[N-]C(=O)CC1CCC=CCC1	REAL250004881095	0	39	-1.0	-49.19	323.07	4.79	-44.40
C#CCCCS(=O)(=O)[N-]C(=O)C1=CCCOCC1	REAL250004881096	0	34	-1.0	-52.31	297.63	2.07	-50.24
C#CCCCS(=O)(=O)[N-]C(=O)C1=CCCC(C)(C)C1	REAL250004881097	0	39	-1.0	-53.64	326.39	4.70	-48.94
C#CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1	REAL250004881098	0	32	-1.0	-52.19	301.93	2.88	-49.31
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)O1	REAL250004881099	0	33	-1.0	-54.41	310.57	3.87	-50.54
C#CCCCS(=O)(=O)[N-]C(=O)CCC1(C)CC1	REAL250004881100	0	35	-1.0	-49.60	306.57	3.84	-45.76
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN=C2SCCN12	REAL250004881101	0	31	-1.0	-54.50	301.56	2.66	-51.84
C#CCCCS(=O)(=O)[N-]C(=O)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004881102	0	37	-1.0	-53.93	312.67	4.78	-49.15
C#CCCCS(=O)(=O)[N-]C(=O)C1CC2CC2CC1C	REAL250004881103	0	39	-1.0	-51.80	325.12	4.76	-47.04
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1CCC	REAL250004881104	0	38	-1.0	-53.07	330.50	5.63	-47.44
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN(C)C=CC1=O	REAL250004881105	0	32	-1.0	-70.11	299.60	3.05	-67.06
C#CCCCS(=O)(=O)[N-]C(=O)CC1=NOC(C2CC2)=C1	REAL250004881106	0	35	-1.0	-57.04	324.92	3.91	-53.13
C#CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004881107	0	33	-1.0	-52.89	307.05	4.64	-48.25
C#CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC(F)=C1	REAL250004881108	0	33	-1.0	-51.50	313.46	4.71	-46.79
C#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004881109	0	39	-1.0	-51.05	317.66	4.69	-46.36
C#CCCCS(=O)(=O)[N-]C(=O)CC1=CON=C1C	REAL250004881110	0	31	-1.0	-49.59	293.25	2.10	-47.49
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN2CCOCC2=C1	REAL250004881111	0	35	-1.0	-58.58	316.64	2.31	-56.27
C#CCCCS(=O)(=O)[N-]C(=O)CC1(OC)CC1	REAL250004881112	0	33	-1.0	-53.43	297.77	2.64	-50.79
C#CCCCS(=O)(=O)[N-]C(=O)CC1CCC2CC2C1	REAL250004881113	0	39	-1.0	-50.33	324.70	4.98	-45.35
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NS1	REAL250004881114	0	28	-1.0	-48.31	282.48	1.69	-46.62
C#CCCCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2C=N1	REAL250004881115	0	32	-1.0	-67.78	301.27	4.66	-63.12
C#CCCCS(=O)(=O)[N-]C(=O)CCOCCOCC	REAL250004881116	0	39	-1.0	-49.40	348.12	1.41	-47.99
C#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCCO1	REAL250004881117	0	37	-1.0	-55.30	325.68	2.90	-52.40
C#CCCCS(=O)(=O)[N-]C(=O)C1(C)CCNC(=O)C1	REAL250004881118	0	36	-1.0	-55.71	312.65	0.01	-55.70
C#CCCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=CS1	REAL250004881119	0	32	-1.0	-49.71	308.99	3.91	-45.80
C#CCCCS(=O)(=O)[N-]C(=O)C1CC=CCO1	REAL250004881120	0	31	-1.0	-53.43	283.18	2.29	-51.14
C#CCCCS(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004881121	0	32	-1.0	-52.25	291.55	3.30	-48.95
C#CCCCS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004881122	0	33	-1.0	-46.03	309.38	3.98	-42.05
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1CC1	REAL250004881123	0	36	-1.0	-55.08	318.53	5.55	-49.53
C#CCCCS(=O)(=O)[N-]C(=O)C=CC1=NC=CS1	REAL250004881124	0	29	-1.0	-51.07	294.68	2.00	-49.07
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C(C)=C1	REAL250004881125	0	36	-1.0	-54.05	324.20	3.60	-50.45
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(OC)SC=C1	REAL250004881126	0	30	-1.0	-59.79	295.81	2.78	-57.01
C#CCCCS(=O)(=O)[N-]C(=O)C1C(F)(F)C12CCC2	REAL250004881127	0	33	-1.0	-49.79	305.85	3.99	-45.80
C#CCCCS(=O)(=O)[N-]C(=O)CCCC(=C)C	REAL250004881128	0	35	-1.0	-49.31	314.53	3.92	-45.39
C#CCCCS(=O)(=O)[N-]C(=O)CCC(=O)N(C)C	REAL250004881129	0	35	-1.0	-50.20	314.49	1.42	-48.78
C#CCCCS(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-]	REAL250004881130	0	30	-1.0	-51.42	287.71	2.32	-49.10
C#CCCCS(=O)(=O)[N-]C(=O)[C@H](C)CC1CCCCC1	REAL250004881131	0	44	-1.0	-50.29	356.15	5.62	-44.67
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN(CCC)N=C1C	REAL250004881132	0	38	-1.0	-53.98	340.30	3.44	-50.54
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N(CCC)N=C1	REAL250004881133	0	38	-1.0	-52.69	338.83	3.35	-49.34
C#CCCCS(=O)(=O)[N-]C(=O)COCC(F)(F)F	REAL250004881134	0	29	-1.0	-52.21	291.26	1.82	-50.39
C#CCCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCCO1	REAL250004881135	0	39	-1.0	-47.92	325.41	2.55	-45.37
C#CCCCS(=O)(=O)[N-]C(=O)C(CC)C(C)C	REAL250004881136	0	37	-1.0	-48.36	307.52	4.27	-44.09
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1CC=C	REAL250004881137	0	36	-1.0	-53.67	322.44	5.44	-48.23
C#CCCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)C2(C)C	REAL250004881138	0	42	-1.0	-52.92	332.78	4.67	-48.25
C#CCCCS(=O)(=O)[N-]C(=O)C1(C2CCCO2)CCC1	REAL250004881139	0	40	-1.0	-55.53	333.51	4.25	-51.28
C#CCCCS(=O)(=O)[N-]C(=O)CN1C=C(C#N)C=N1	REAL250004881140	0	30	-1.0	-52.22	298.59	2.02	-50.20
C#CCCCS(=O)(=O)[N-]C(=O)C=C(C)C(C)C	REAL250004881141	0	35	-1.0	-51.05	304.80	3.64	-47.41
C#CCCCS(=O)(=O)[N-]C(=O)CCC1=CON=C1	REAL250004881142	0	31	-1.0	-48.07	293.50	2.33	-45.74
C#CCCCS(=O)(=O)[N-]C(=O)C1C2CCOCC21	REAL250004881143	0	34	-1.0	-52.18	300.94	2.06	-50.12
C#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=NC=C1	REAL250004881144	0	35	-1.0	-51.24	320.08	3.74	-47.50
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(CC)OC(C)=C1	REAL250004881145	0	35	-1.0	-53.70	318.87	3.81	-49.89
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(CC)=C1	REAL250004881146	0	35	-1.0	-53.00	318.87	3.82	-49.18
C#CCCCS(=O)(=O)[N-]C(=O)C(C)(C)C(F)(F)CC	REAL250004881147	0	37	-1.0	-57.10	320.48	3.66	-53.44
C#CCCCS(=O)(=O)[N-]C(=O)C1(F)CCOC1C	REAL250004881148	0	33	-1.0	-47.60	292.96	1.35	-46.25
C#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=NN(C)C=C1	REAL250004881149	0	36	-1.0	-59.59	329.89	3.26	-56.33
C#CCCCS(=O)(=O)[N-]C(=O)CCCC(C)(C)CC	REAL250004881150	0	43	-1.0	-49.31	349.56	4.89	-44.42
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(CCC)=C1	REAL250004881151	0	38	-1.0	-52.55	340.38	4.60	-47.95
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(CC)N=CO1	REAL250004881152	0	31	-1.0	-51.07	291.34	-0.54	-51.61
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C2CCC2)OC=N1	REAL250004881153	0	35	-1.0	-56.19	317.70	0.85	-55.34
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C)SC=N1	REAL250004881154	0	28	-1.0	-55.26	277.50	1.12	-54.14
C#CCCCS(=O)(=O)[N-]C(=O)C1(C)CC(C)(C)C1	REAL250004881155	0	38	-1.0	-51.79	319.51	3.86	-47.93
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)C=NN1C	REAL250004881156	0	38	-1.0	-50.87	333.05	3.69	-47.18
C#CCCCS(=O)(=O)[N-]C(=O)C1=CSC2=NC=CN12	REAL250004881157	0	29	-1.0	-47.79	290.08	3.32	-44.47
C#CCCCS(=O)(=O)[N-]C(=O)C(SC)C(C)C	REAL250004881158	0	35	-1.0	-48.86	317.48	3.41	-45.45
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C(N)=O)C=N1	REAL250004881159	0	31	-1.0	-48.12	302.40	-3.37	-51.49
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC(C)=C1	REAL250004881160	0	34	-1.0	-51.49	313.12	3.00	-48.49
C#CCCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(F)C=C1	REAL250004881161	0	35	-1.0	-48.30	320.45	4.71	-43.59
C#CCCCS(=O)(=O)[N-]C(=O)C1CCCC2=NC=NN21	REAL250004881162	0	35	-1.0	-54.17	312.27	3.72	-50.45
C#CCCCS(=O)(=O)[N-]C(=O)C1(C)CC(C)C1	REAL250004881163	0	35	-1.0	-51.13	299.04	3.30	-47.83
C#CCCCS(=O)(=O)[N-]C(=O)C1(COC)CCCO1	REAL250004881164	0	37	-1.0	-54.55	325.31	0.66	-53.89
C#CCCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)C2(C)C	REAL250004881165	0	42	-1.0	-52.92	332.78	4.67	-48.25
C#CCCCS(=O)(=O)[N-]C(=O)C1=CNC=C1CC	REAL250004881166	0	33	-1.0	-59.54	301.86	2.77	-56.77
C#CCCCS(=O)(=O)[N-]C(=O)C1(C#C)CCCC1	REAL250004881167	0	34	-1.0	-52.23	305.35	3.95	-48.28
C#CCCCS(=O)(=O)[N-]C(=O)C(C)(C)C1=NN(C)C=C1	REAL250004881168	0	38	-1.0	-54.97	336.78	2.94	-52.03
C#CCCCS(=O)(=O)[N-]C(=O)C1(C)CC(C#N)C1	REAL250004881169	0	33	-1.0	-62.75	298.92	3.09	-59.66
C#CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)N=C1	REAL250004881170	0	32	-1.0	-49.96	308.35	2.82	-47.14
C#CCCCS(=O)(=O)[N-]C(=O)C1(N2C=CN=N2)CC1	REAL250004881171	0	32	-1.0	-45.39	297.43	1.93	-43.46
C#CCCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)CC2	REAL250004881172	0	39	-1.0	-53.15	319.71	4.48	-48.67
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC2=NC=NN2C=C1	REAL250004881173	0	31	-1.0	-50.70	296.77	3.95	-46.75
C#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]2C[C@@H]1CO2	REAL250004881174	0	37	-1.0	-51.29	307.18	2.16	-49.13
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1Cl	REAL250004881175	0	32	-1.0	-54.30	308.68	4.69	-49.61
C#CCCCS(=O)(=O)[N-]C(=O)C(CC)CCOC	REAL250004881176	0	38	-1.0	-50.29	326.88	2.19	-48.10
C#CCCCS(=O)(=O)[N-]C(=O)CC1=CC=NN1C	REAL250004881177	0	32	-1.0	-50.86	297.38	1.64	-49.22
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CCF	REAL250004881178	0	32	-1.0	-47.05	302.08	2.68	-44.37
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(CC)SC=N1	REAL250004881179	0	31	-1.0	-55.63	298.97	1.88	-53.75
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN=C2SC=CN12	REAL250004881180	0	29	-1.0	-54.99	291.30	3.18	-51.81
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C)OCC1	REAL250004881181	0	31	-1.0	-51.16	281.77	1.78	-49.38
C#CCCCS(=O)(=O)[N-]C(=O)C1=NN(CCC)C=C1	REAL250004881182	0	35	-1.0	-60.11	321.40	2.82	-57.29
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C(C)CC	REAL250004881183	0	38	-1.0	-50.85	333.62	3.97	-46.88
C#CCCCS(=O)(=O)[N-]C(=O)[C@H](C)CC(F)(F)F	REAL250004881184	0	31	-1.0	-44.21	291.75	2.81	-41.40
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CN1CC	REAL250004881185	0	33	-1.0	-55.82	299.77	4.36	-51.46
C#CCCCS(=O)(=O)[N-]C(=O)C1(CC(F)F)CCC1	REAL250004881186	0	35	-1.0	-53.98	311.30	3.66	-50.32
C#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(F)F	REAL250004881187	0	33	-1.0	-45.24	302.09	3.87	-41.37
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCCC2)O1	REAL250004881188	0	36	-1.0	-55.34	320.69	4.13	-51.21
C#CCCCS(=O)(=O)[N-]C(=O)CN1CCNC(=O)C1	REAL250004881189	0	35	-1.0	-49.51	304.34	-2.93	-52.44
C#CCCCS(=O)(=O)[N-]C(=O)C1NC(=O)CC1C	REAL250004881190	0	33	-1.0	-50.72	299.91	-0.35	-51.07
C#CCCCS(=O)(=O)[N-]C(=O)C1CCC(=O)C(CC)C1	REAL250004881191	0	40	-1.0	-49.31	338.79	4.18	-45.13
C#CCCCS(=O)(=O)[N-]C(=O)C1(C#N)CC12CCC2	REAL250004881192	0	34	-1.0	-47.49	314.68	4.10	-43.39
C#CCCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCOC2	REAL250004881193	0	37	-1.0	-50.79	319.06	2.26	-48.53
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=N1	REAL250004881194	0	35	-1.0	-58.50	316.12	3.51	-54.99
C#CCCCS(=O)(=O)[N-]C(=O)C1=COC2=C1CCCC2	REAL250004881195	0	36	-1.0	-56.89	319.22	4.12	-52.77
C#CCCCS(=O)(=O)[N-]C(=O)C1CC(CC)(CC)C1	REAL250004881196	0	41	-1.0	-51.33	337.33	4.68	-46.65
C#CCCCS(=O)(=O)[N-]C(=O)CN1N=CN=N1	REAL250004881197	0	27	-1.0	-51.16	267.43	0.31	-50.85
C#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(C)C	REAL250004881198	0	39	-1.0	-52.01	325.31	4.72	-47.29
C#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=N1	REAL250004881199	0	35	-1.0	-58.02	320.38	3.67	-54.35
C#CCCCS(=O)(=O)[N-]C(=O)CCC=C(C)C	REAL250004881200	0	35	-1.0	-49.32	310.82	3.92	-45.40
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN=CC=C1OC	REAL250004881201	0	32	-1.0	-56.83	297.38	2.15	-54.68
C#CCCCS(=O)(=O)[N-]C(=O)CCCOC(C)=O	REAL250004881202	0	34	-1.0	-51.25	315.64	2.90	-48.35
C#CCCCS(=O)(=O)[N-]C(=O)CCC1=NC(C)=C(C)O1	REAL250004881203	0	37	-1.0	-51.30	337.09	1.07	-50.23
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN(C2COC2)N=N1	REAL250004881204	0	33	-1.0	-55.75	310.73	-1.11	-56.86
C#CCCCS(=O)(=O)[N-]C(=O)C1=NN(CCF)C=C1	REAL250004881205	0	32	-1.0	-57.94	306.49	2.20	-55.74
C#CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(F)N=C1	REAL250004881206	0	34	-1.0	-47.58	319.78	3.10	-44.48
C#CCCCS(=O)(=O)[N-]C(=O)C1(C)CCC(=O)C1	REAL250004881207	0	34	-1.0	-46.44	302.22	2.62	-43.82
C#CCCCS(=O)(=O)[N-]C(=O)CC(CC)CCC	REAL250004881208	0	40	-1.0	-49.88	333.10	4.51	-45.37
C#CCCCS(=O)(=O)[N-]C(=O)C1=COC2=C1CSC2	REAL250004881209	0	31	-1.0	-53.27	303.77	3.07	-50.20
C#CCCCS(=O)(=O)[N-]C(=O)C1C(F)(F)C12CC2	REAL250004881210	0	30	-1.0	-50.05	293.09	3.55	-46.50
C#CCCCS(=O)(=O)[N-]C(=O)CNC(=O)OCC=C	REAL250004881211	0	34	-1.0	-45.39	321.37	-0.26	-45.65
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(COC)C=CO1	REAL250004881212	0	33	-1.0	-52.38	309.41	1.26	-51.12
C#CCCCS(=O)(=O)[N-]C(=O)C1CC2C=CCC(C2)C1	REAL250004881213	0	40	-1.0	-48.31	304.89	5.80	-42.51
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN=CC(OC)=C1	REAL250004881214	0	32	-1.0	-51.86	299.28	1.02	-50.84
C#CCCCS(=O)(=O)[N-]C(=O)C[C@H]1COC(=O)N1	REAL250004881215	0	31	-1.0	-49.95	288.82	-1.52	-51.47
C#CCCCS(=O)(=O)[N-]C(=O)CCC1=NC(C)=CN1	REAL250004881216	0	35	-1.0	-51.83	319.83	2.21	-49.62
C#CCCCS(=O)(=O)[N-]C(=O)COC1CCCOC1	REAL250004881217	0	37	-1.0	-51.71	324.65	1.65	-50.06
C#CCCCS(=O)(=O)[N-]C(=O)C1CC(C)(C(C)(C)C)C1	REAL250004881218	0	44	-1.0	-51.60	350.78	4.91	-46.69
C#CCCCS(=O)(=O)[N-]C(=O)CCC1=NN(C)C(C)=C1	REAL250004881219	0	38	-1.0	-54.69	341.68	3.13	-51.56
C#CCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(F)=C1	REAL250004881220	0	29	-1.0	-52.37	285.07	1.15	-51.22
C#CCCCS(=O)(=O)[N-]C(=O)C1C(C)(C)C1(F)F	REAL250004881221	0	32	-1.0	-48.33	294.17	3.17	-45.16
C#CCCCS(=O)(=O)[N-]C(=O)[C@]12CCC[C@H]1CC(=O)C2	REAL250004881222	0	38	-1.0	-56.56	324.74	3.69	-52.87
C#CCCCS(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004881223	0	32	-1.0	-48.69	296.99	3.52	-45.17
C#CCCCS(=O)(=O)[N-]C(=O)C1=NC=C(Cl)C=N1	REAL250004881224	0	27	-1.0	-53.24	283.01	1.33	-51.91
C#CCCCS(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004881225	0	28	-1.0	-49.26	269.50	-2.24	-51.50
C#CCCCS(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004881226	0	28	-1.0	-49.32	269.52	-2.24	-51.56
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(CC)N(CC)N=C1	REAL250004881227	0	38	-1.0	-54.01	338.81	3.29	-50.72
C#CCCCS(=O)(=O)[N-]C(=O)CC(CC)C1CC1	REAL250004881228	0	38	-1.0	-48.69	322.59	4.53	-44.16
C#CCCCS(=O)(=O)[N-]C(=O)C(C)=CC1CC1	REAL250004881229	0	33	-1.0	-53.17	298.47	4.05	-49.12
C#CCCCS(=O)(=O)[N-]C(=O)C1CC2(CC(=O)N2)C1	REAL250004881230	0	34	-1.0	-51.55	309.87	-0.51	-52.06
C#CCCCS(=O)(=O)[N-]C(=O)C1CCC2=NN=NN2C1	REAL250004881231	0	34	-1.0	-44.47	307.19	1.16	-43.31
C#CCCCS(=O)(=O)[N-]C(=O)CCOC1CC1	REAL250004881232	0	33	-1.0	-47.45	303.00	1.96	-45.49
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1COC	REAL250004881233	0	33	-1.0	-52.27	307.55	0.29	-51.98
C#CCCCS(=O)(=O)[N-]C(=O)CN1N=NN=C1C1CC1	REAL250004881234	0	34	-1.0	-52.47	318.89	2.04	-50.43
C#CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=N1	REAL250004881235	0	31	-1.0	-51.48	299.41	2.95	-48.53
C#CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@](O)(C#N)C1	REAL250004881236	0	31	-1.0	-48.05	295.16	-0.68	-48.73
C#CCCCS(=O)(=O)[N-]C(=O)C1=CON=C1C1CCC1	REAL250004881237	0	35	-1.0	-50.06	318.79	3.52	-46.54
C#CCCCS(=O)(=O)[N-]C(=O)C(F)CC1CCCC1	REAL250004881238	0	38	-1.0	-48.76	328.99	4.56	-44.20
C#CCCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCCO2	REAL250004881239	0	37	-1.0	-54.28	319.75	2.47	-51.81
C#CCCCS(=O)(=O)[N-]C(=O)C1C[C@H]2CC(OC)[C@H]2C1	REAL250004881240	0	40	-1.0	-55.55	334.38	3.61	-51.94
C#CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC2=CC=CC=C21	REAL250004881241	0	36	-1.0	-51.67	319.51	5.18	-46.49
C#CCCCS(=O)(=O)[N-]C(=O)C1CCC2(CCC2)CC1	REAL250004881242	0	42	-1.0	-50.95	343.13	5.33	-45.62
C#CCCCS(=O)(=O)[N-]C(=O)C1(C)CC(F)C1	REAL250004881243	0	32	-1.0	-56.91	287.31	3.02	-53.89
C#CCCCS(=O)(=O)[N-]C(=O)C1(C)CCC(C)C1	REAL250004881244	0	38	-1.0	-52.23	320.08	4.17	-48.06
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(CC)OC=C1C	REAL250004881245	0	35	-1.0	-55.89	322.51	3.66	-52.23
C#CCCCS(=O)(=O)[N-]C(=O)C12CCCC1CCC2	REAL250004881246	0	39	-1.0	-54.18	320.67	4.61	-49.57
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC(OC)=C1	REAL250004881247	0	35	-1.0	-50.45	323.71	0.87	-49.58
C#CCCCS(=O)(=O)[N-]C(=O)CC(C)(C)CCOC	REAL250004881248	0	41	-1.0	-46.96	338.20	2.50	-44.46
C#CCCCS(=O)(=O)[N-]C(=O)C(C)SCC	REAL250004881249	0	32	-1.0	-51.88	300.09	3.04	-48.84
C#CCCCS(=O)(=O)[N-]C(=O)CC1COCCO1	REAL250004881250	0	34	-1.0	-53.58	302.11	1.04	-52.54
C#CCCCS(=O)(=O)[N-]C(=O)CC(C)(C)C(C)(F)F	REAL250004881251	0	37	-1.0	-46.38	314.05	3.51	-42.87
C#CCCCS(=O)(=O)[N-]C(=O)C1CC(C)(CC)C1	REAL250004881252	0	38	-1.0	-51.27	321.33	4.17	-47.10
C#CCCCS(=O)(=O)[N-]C(=O)CC(C)C(F)F	REAL250004881253	0	31	-1.0	-48.04	286.75	2.71	-45.33
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC=C1C	REAL250004881254	0	34	-1.0	-49.80	307.70	2.99	-46.81
C#CCCCS(=O)(=O)[N-]C(=O)C1CCCC2=CC=NN21	REAL250004881255	0	36	-1.0	-55.41	317.46	3.02	-52.39
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCC2=C1	REAL250004881256	0	35	-1.0	-53.26	315.27	3.63	-49.63
C#CCCCS(=O)(=O)[N-]C(=O)CC1OCCC1(C)C	REAL250004881257	0	39	-1.0	-54.82	328.78	3.05	-51.77
C#CCCCS(=O)(=O)[N-]C(=O)CCC1=NN=C(C)N1C	REAL250004881258	0	37	-1.0	-54.14	333.92	3.77	-50.37
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(CC)N=C1C	REAL250004881259	0	36	-1.0	-46.47	324.44	2.71	-43.76
C#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CO[C@@H]2CCCC[C@@H]21	REAL250004881260	0	40	-1.0	-52.72	327.37	2.81	-49.91
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC(C)=N1	REAL250004881261	0	33	-1.0	-52.28	309.10	2.01	-50.27
C#CCCCS(=O)(=O)[N-]C(=O)C1(C2CCCCO2)CC1	REAL250004881262	0	40	-1.0	-50.79	338.31	3.81	-46.98
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C)SN=C1	REAL250004881263	0	28	-1.0	-46.73	277.89	1.92	-44.81
C#CCCCS(=O)(=O)[N-]C(=O)C=CC1=CN=CC=N1	REAL250004881264	0	31	-1.0	-52.96	299.28	1.29	-51.67
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(F)C(F)=C1	REAL250004881265	0	28	-1.0	-42.26	282.43	1.75	-40.51
C#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC2=CC=CC=C21	REAL250004881266	0	36	-1.0	-52.39	316.86	5.45	-46.94
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCOC2=C1	REAL250004881268	0	34	-1.0	-57.63	310.58	3.40	-54.23
C#CCCCS(=O)(=O)[N-]C(=O)CC1C[C@@H]2COC[C@H]12	REAL250004881269	0	37	-1.0	-49.11	314.12	2.34	-46.77
C#CCCCS(=O)(=O)[N-]C(=O)CN1N=NC(C2CC2)=N1	REAL250004881270	0	34	-1.0	-53.20	320.88	1.69	-51.51
C#CCCCS(=O)(=O)[N-]C(=O)C1=NN(CC)C=N1	REAL250004881271	0	31	-1.0	-63.54	294.91	2.69	-60.85
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC#N	REAL250004881272	0	30	-1.0	-50.11	294.85	2.30	-47.81
C#CCCCS(=O)(=O)[N-]C(=O)C(F)CC(C)C	REAL250004881273	0	34	-1.0	-48.46	302.02	3.21	-45.25
C#CCCCS(=O)(=O)[N-]C(=O)CCC(=C)Cl	REAL250004881274	0	29	-1.0	-47.19	288.45	3.00	-44.19
C#CCCCS(=O)(=O)[N-]C(=O)C(C)CC1CCC1	REAL250004881275	0	38	-1.0	-50.53	323.75	4.50	-46.03
C#CCCCS(=O)(=O)[N-]C(=O)CCCC1CCC1	REAL250004881276	0	38	-1.0	-49.42	328.34	4.78	-44.64
C#CCCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004881277	0	38	0.0	-54.86	318.24	3.47	-51.39
C#CCCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004881277	1	38	0.0	-42.56	312.01	3.64	-38.92
C#CCCCS(=O)(=O)[N-]C(=O)C(C)CN1C=CN=C1	REAL250004881278	0	35	-1.0	-45.81	315.82	4.21	-41.60
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN=C2OC=CC2=C1	REAL250004881279	0	31	-1.0	-52.33	297.06	0.82	-51.51
C#CCCCS(=O)(=O)[N-]C(=O)CC(C)(C)CC=C	REAL250004881280	0	38	-1.0	-47.29	319.46	4.04	-43.25
C#CCCCS(=O)(=O)[N-]C(=O)CC(CC)OC	REAL250004881281	0	35	-1.0	-50.47	305.81	2.33	-48.14
C#CCCCS(=O)(=O)[N-]C(=O)CC(CC)C1CCC1	REAL250004881282	0	41	-1.0	-49.87	336.94	4.98	-44.89
C#CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1C	REAL250004881283	0	35	-1.0	-52.12	319.77	3.38	-48.74
C#CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1C	REAL250004881284	0	35	-1.0	-50.86	319.91	3.43	-47.43
C#CCCCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CS1	REAL250004881285	0	33	-1.0	-52.41	311.27	4.44	-47.97
C#CCCCS(=O)(=O)[N-]C(=O)C1CC2CCC(C2)C1	REAL250004881286	0	39	-1.0	-51.71	316.81	4.48	-47.23
C#CCCCS(=O)(=O)[N-]C(=O)C1CC(=O)C1(C)C	REAL250004881287	0	34	-1.0	-44.52	302.66	2.57	-41.95
C#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)C	REAL250004881288	0	35	-1.0	-51.74	309.47	3.92	-47.82
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(CCC)N=CO1	REAL250004881289	0	34	-1.0	-51.48	312.83	0.24	-51.24
C#CCCCS(=O)(=O)[N-]C(=O)C1=NC(C)=CC=C1C	REAL250004881290	0	34	-1.0	-56.65	308.23	2.87	-53.78
C#CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H](N2C=CN=N2)C1	REAL250004881291	0	35	-1.0	-54.70	316.03	1.85	-52.85
C#CCCCS(=O)(=O)[N-]C(=O)CC1(C=C)CCOCC1	REAL250004881292	0	40	-1.0	-46.92	325.22	2.48	-44.44
C#CCCCS(=O)(=O)[N-]C(=O)C1=C2C=CNC2=CN=C1	REAL250004881293	0	32	-1.0	-60.63	298.52	1.75	-58.88
C#CCCCS(=O)(=O)[N-]C(=O)C1(C)CCC(C)(C)CC1	REAL250004881294	0	44	-1.0	-52.37	346.61	4.91	-47.46
C#CCCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2	REAL250004881295	0	34	-1.0	-49.28	303.06	1.59	-47.69
C#CCCCS(=O)(=O)[N-]C(=O)C12CC(CO1)CCC2	REAL250004881296	0	37	-1.0	-54.27	309.32	2.27	-52.00
C#CCCCS(=O)(=O)[N-]C(=O)C12CC(C1)CO2	REAL250004881297	0	31	-1.0	-52.95	281.24	1.10	-51.85
C#CCCCS(=O)(=O)[N-]C(=O)C1(CC(C)=O)CCCC1	REAL250004881298	0	40	-1.0	-62.99	338.46	4.45	-58.54
C#CCCCS(=O)(=O)[N-]C(=O)C(C1CC1)C1CCCO1	REAL250004881299	0	40	-1.0	-49.16	338.10	3.76	-45.40
C#CCCCS(=O)(=O)[N-]C(=O)CC1CCCC(C#N)C1	REAL250004881300	0	39	-1.0	-60.41	333.41	4.37	-56.04
C#CCCCS(=O)(=O)[N-]C(=O)CCC1=NC=C(F)C=N1	REAL250004881301	0	33	-1.0	-49.57	314.93	2.20	-47.37
C#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004881302	0	33	-1.0	-50.25	291.10	3.58	-46.67
C#CCCCS(=O)(=O)[N-]C(=O)CC1CC(=O)C1	REAL250004881303	0	31	-1.0	-49.91	287.76	2.29	-47.62
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CN=NN21	REAL250004881304	0	31	-1.0	-59.52	294.82	2.20	-57.32
C#CCCCS(=O)(=O)[N-]C(=O)C1(CC#C)CCCC1	REAL250004881305	0	37	-1.0	-52.92	321.56	5.18	-47.74
C#CCCCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCCO1	REAL250004881306	0	33	-1.0	-47.65	303.85	1.50	-46.15
C#CCCCS(=O)(=O)[N-]C(=O)C1(N2C=NC=N2)CC1	REAL250004881307	0	32	-1.0	-47.04	300.80	4.22	-42.82
C#CCCCS(=O)(=O)[N-]C(=O)C=CC1=NC=CC=C1C	REAL250004881308	0	35	-1.0	-55.39	322.07	3.67	-51.72
C#CCCCS(=O)(=O)[N-]C(=O)C1=CSC=C1CC	REAL250004881309	0	32	-1.0	-52.67	303.26	3.78	-48.89
C#CCCCS(=O)(=O)[N-]C(=O)C1CC(C(C)C)C1	REAL250004881310	0	38	-1.0	-51.09	325.60	4.39	-46.70
C#CCCCS(=O)(=O)[N-]C(=O)C1=NNC(=O)C(C)=C1	REAL250004881311	0	31	-1.0	-45.96	295.25	-0.40	-46.36
C#CCCCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=N1	REAL250004881312	0	31	-1.0	-62.89	296.69	1.76	-61.13
C#CCCCS(=O)(=O)[N-]C(=O)CC1CCC(C)C(C)C1	REAL250004881313	0	44	-1.0	-49.97	344.56	5.12	-44.85
C#CCCCS(=O)(=O)[N-]C(=O)CC1=CN=CN=C1	REAL250004881314	0	30	-1.0	-48.50	286.75	2.14	-46.36
C#CCCCS(=O)(=O)[N-]C(=O)C(C)(C)CC#N	REAL250004881315	0	32	-1.0	-43.00	294.58	2.55	-40.45
C#CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004881316	0	33	-1.0	-52.89	307.05	4.64	-48.25
C#CCCCS(=O)(=O)[N-]C(=O)C1(C(=O)OC)CC1C	REAL250004881317	0	35	-1.0	-49.84	316.12	3.43	-46.41
C#CCCCS(=O)(=O)[N-]C(=O)C1=CSC2=CN=CN21	REAL250004881318	0	29	-1.0	-46.55	290.01	3.85	-42.70
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)N=C1C	REAL250004881319	0	32	-1.0	-45.15	306.92	2.66	-42.49
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C(C)(C)C)O1	REAL250004881320	0	37	-1.0	-53.50	335.60	1.21	-52.29
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C1	REAL250004881321	0	34	-1.0	-53.87	314.03	5.21	-48.66
C#CCCCS(=O)(=O)[N-]C(=O)C1(COC)CC=CCC1	REAL250004881322	0	40	-1.0	-54.17	340.16	3.05	-51.12
C#CCCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)CO2	REAL250004881323	0	34	-1.0	-52.95	303.02	1.63	-51.32
C#CCCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CCCO1	REAL250004881324	0	37	-1.0	-52.04	319.99	3.20	-48.84
C#CCCCS(=O)(=O)[N-]C(=O)C1CC(C)(F)C1	REAL250004881325	0	32	-1.0	-47.32	291.33	3.12	-44.20
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN=CN(C)C1=O	REAL250004881326	0	31	-1.0	-65.35	292.90	2.38	-62.97
C#CCCCS(=O)(=O)[N-]C(=O)C(CCC=C)CC(C)C	REAL250004881327	0	44	-1.0	-50.51	362.39	5.55	-44.96
C#CCCCS(=O)(=O)[N-]C(=O)C(CC=C)CC(C)C	REAL250004881328	0	41	-1.0	-49.13	343.58	5.54	-43.59
C#CCCCS(=O)(=O)[N-]C(=O)C1CCC(C)O1	REAL250004881329	0	33	-1.0	-54.70	294.50	2.40	-52.30
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN=C2N=CC=CN12	REAL250004881330	0	31	-1.0	-57.85	294.85	4.71	-53.14
C#CCCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2C	REAL250004881331	0	37	-1.0	-48.92	319.07	2.61	-46.31
C#CCCCS(=O)(=O)[N-]C(=O)C12COC(C=CC1)C2	REAL250004881332	0	35	-1.0	-49.71	304.17	2.01	-47.70
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C2CCC2)ON=C1	REAL250004881333	0	35	-1.0	-48.20	318.22	3.80	-44.40
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C#C)=C1	REAL250004881334	0	31	-1.0	-56.22	302.00	4.74	-51.48
C#CCCCS(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=C(F)C=C1	REAL250004881335	0	35	-1.0	-48.30	320.45	4.71	-43.59
C#CCCCS(=O)(=O)[N-]C(=O)C12COC(C1)CCC2	REAL250004881336	0	37	-1.0	-50.38	308.41	2.08	-48.30
C#CCCCS(=O)(=O)[N-]C(=O)C12CCC(CO1)C2	REAL250004881337	0	34	-1.0	-53.80	297.46	1.67	-52.13
C#CCCCS(=O)(=O)[N-]C(=O)C12CCC(C)(C1)OC2	REAL250004881338	0	37	-1.0	-50.35	318.80	2.18	-48.17
C#CCCCS(=O)(=O)[N-]C(=O)C1CC2(CC2F)C1	REAL250004881339	0	33	-1.0	-50.59	302.56	3.88	-46.71
C#CCCCS(=O)(=O)[N-]C(=O)C1=NN2CC(F)CC2=C1	REAL250004881340	0	33	-1.0	-64.16	308.91	2.13	-62.03
C#CCCCS(=O)(=O)[N-]C(=O)C1(C#N)CC1(C)C	REAL250004881341	0	33	-1.0	-46.46	303.02	3.29	-43.17
C#CCCCS(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=CC(C)=C1	REAL250004881343	0	38	-1.0	-51.67	335.46	5.31	-46.36
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(OC)C=C1C	REAL250004881344	0	35	-1.0	-48.20	318.09	0.91	-47.29
C#CCCCS(=O)(=O)[N-]C(=O)C[C@@H]1CC=CCC1	REAL250004881345	0	36	-1.0	-50.08	308.97	4.30	-45.78
C#CCCCS(=O)(=O)[N-]C(=O)C1(C#N)CC2C=CC1C2	REAL250004881346	0	35	-1.0	-47.86	313.36	3.87	-43.99
C#CCCCS(=O)(=O)[N-]C(=O)C=CCOCCOC	REAL250004881347	0	37	-1.0	-55.43	339.53	1.03	-54.40
C#CCCCS(=O)(=O)[N-]C(=O)C1CC=C(C)CC1	REAL250004881348	0	36	-1.0	-50.37	311.97	4.21	-46.16
C#CCCCS(=O)(=O)[N-]C(=O)C[C@@H](CC)C(C)C	REAL250004881349	0	40	-1.0	-49.51	325.48	4.12	-45.39
C#CCCCS(=O)(=O)[N-]C(=O)CC1=C(C)C=CS1	REAL250004881350	0	32	-1.0	-49.99	306.52	3.82	-46.17
C#CCCCS(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004881351	0	33	-1.0	-50.81	290.71	3.83	-46.98
C#CCCCS(=O)(=O)[N-]C(=O)C(CC)N1C=NC=N1	REAL250004881352	0	34	-1.0	-45.27	309.03	3.93	-41.34
C#CCCCS(=O)(=O)[N-]C(=O)CN1N=C(C)C(C)=C1C	REAL250004881353	0	38	-1.0	-55.66	338.72	3.18	-52.48
C#CCCCS(=O)(=O)[N-]C(=O)C1(CC#C)CCOC1	REAL250004881354	0	35	-1.0	-49.48	312.16	2.53	-46.95
C#CCCCS(=O)(=O)[N-]C(=O)C=CC1CCCO1	REAL250004881355	0	34	-1.0	-53.45	307.28	2.02	-51.43
C#CCCCS(=O)(=O)[N-]C(=O)C=CC=CCC	REAL250004881356	0	33	-1.0	-51.85	306.96	3.96	-47.89
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN2N=CC=C2C=C1	REAL250004881357	0	32	-1.0	-52.76	301.89	3.32	-49.44
C#CCCCS(=O)(=O)[N-]C(=O)C1CCCC2=NN=CN21	REAL250004881358	0	35	-1.0	-49.47	309.10	4.40	-45.07
C#CCCCS(=O)(=O)[N-]C(=O)C1CCC(=O)N1CC	REAL250004881359	0	36	-1.0	-50.88	319.45	2.07	-48.81
C#CCCCS(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004881360	0	33	-1.0	-50.12	293.15	3.66	-46.46
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=NC2=C1CCC2	REAL250004881361	0	35	-1.0	-52.54	312.58	3.59	-48.95
C#CCCCS(=O)(=O)[N-]C(=O)C(OC)C1=CC=CN=C1	REAL250004881362	0	35	-1.0	-55.23	324.12	2.39	-52.84
C#CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC(=O)N1	REAL250004881363	0	35	-1.0	-50.54	323.16	1.72	-48.82
C#CCCCS(=O)(=O)[N-]C(=O)C1=CSC(C)=C1CC	REAL250004881364	0	35	-1.0	-53.64	322.94	4.50	-49.14
C#CCCCS(=O)(=O)[N-]C(=O)C1CCOC(=O)CC1	REAL250004881365	0	35	-1.0	-52.31	307.26	2.91	-49.40
C#CCCCS(=O)(=O)[N-]C(=O)CCCCCF	REAL250004881366	0	34	-1.0	-50.25	308.20	3.61	-46.64
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N(CC)N=N1	REAL250004881367	0	34	-1.0	-54.78	312.51	1.10	-53.68
C#CCCCS(=O)(=O)[N-]C(=O)C1CC(=O)CO1	REAL250004881368	0	29	-1.0	-51.26	275.98	0.68	-50.58
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)C(C)=C1	REAL250004881369	0	35	-1.0	-48.62	320.55	2.99	-45.63
C#CCCCS(=O)(=O)[N-]C(=O)CN1N=NN=C1C	REAL250004881370	0	30	-1.0	-51.83	288.00	0.56	-51.27
C#CCCCS(=O)(=O)[N-]C(=O)CC1CC(C(F)F)C1	REAL250004881371	0	35	-1.0	-49.47	318.85	4.11	-45.36
C#CCCCS(=O)(=O)[N-]C(=O)CC1=CN=NN1C	REAL250004881372	0	31	-1.0	-50.96	291.50	0.45	-50.51
C#CCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004881373	0	30	-1.0	-54.37	282.69	3.24	-51.13
C#CCCCS(=O)(=O)[N-]C(=O)C1=NC=C(F)C=N1	REAL250004881374	0	27	-1.0	-53.06	272.65	0.91	-52.15
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC1CC1	REAL250004881375	0	36	-1.0	-49.95	318.95	4.30	-45.65
C#CCCCS(=O)(=O)[N-]C(=O)C1CCOCC1(C)C	REAL250004881376	0	39	-1.0	-48.45	317.94	2.21	-46.24
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=NN=CN21	REAL250004881377	0	31	-1.0	-49.52	292.10	4.84	-44.68
C#CCCCS(=O)(=O)[N-]C(=O)C1CCC(F)(F)CO1	REAL250004881378	0	33	-1.0	-52.87	303.48	2.59	-50.28
C#CCCCS(=O)(=O)[N-]C(=O)CN1N=NC(C)=N1	REAL250004881379	0	30	-1.0	-52.37	289.42	0.18	-52.19
C#CCCCS(=O)(=O)[N-]C(=O)C12CCC(C)(CC1)CO2	REAL250004881380	0	40	-1.0	-54.05	331.91	2.90	-51.15
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2C=COC2=C1	REAL250004881381	0	32	-1.0	-56.32	301.93	3.89	-52.43
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)NC1=O	REAL250004881382	0	35	-1.0	-67.18	316.82	1.94	-65.24
C#CCCCS(=O)(=O)[N-]C(=O)C1=NN(CC)C(C)=C1	REAL250004881383	0	35	-1.0	-61.22	319.74	2.56	-58.66
C#CCCCS(=O)(=O)[N-]C(=O)CC1CC2CC2C1	REAL250004881384	0	36	-1.0	-50.46	309.00	4.43	-46.03
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CN1CCC	REAL250004881385	0	36	-1.0	-55.79	321.26	5.12	-50.67
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN2N=NC=C2C=C1	REAL250004881386	0	31	-1.0	-51.39	296.58	2.04	-49.35
C#CCCCS(=O)(=O)[N-]C(=O)CCNC1=CN=CN=C1	REAL250004881387	0	35	-1.0	-48.41	322.03	1.12	-47.29
C#CCCCS(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C1	REAL250004881388	0	39	-1.0	-50.50	333.79	5.06	-45.44
C#CCCCS(=O)(=O)[N-]C(=O)C1CCC2=CC=NN2C1	REAL250004881389	0	36	-1.0	-49.03	318.59	2.69	-46.34
C#CCCCS(=O)(=O)[N-]C(=O)COC1=CN(C)N=C1	REAL250004881390	0	33	-1.0	-54.04	310.84	1.70	-52.34
C#CCCCS(=O)(=O)[N-]C(=O)C1(C=C)CCC1	REAL250004881391	0	33	-1.0	-52.30	292.18	3.73	-48.57
C#CCCCS(=O)(=O)[N-]C(=O)C12CCC(C1)OC2	REAL250004881392	0	34	-1.0	-49.91	297.16	1.56	-48.35
C#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C(C)C	REAL250004881393	0	41	-1.0	-51.83	336.22	4.71	-47.12
C#CCCCS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H](C)C2	REAL250004881394	0	33	-1.0	-52.88	295.74	3.75	-49.13
C#CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1	REAL250004881395	0	32	-1.0	-50.74	302.09	2.91	-47.83
C#CCCCS(=O)(=O)[N-]C(=O)C1CC(=O)CC12CCC2	REAL250004881396	0	38	-1.0	-47.79	324.79	3.77	-44.02
C#CCCCS(=O)(=O)[N-]C(=O)C1CC2=CC=CN=C2C1	REAL250004881397	0	35	-1.0	-53.62	314.09	3.43	-50.19
C#CCCCS(=O)(=O)[N-]C(=O)C1COC(=O)O1	REAL250004881398	0	27	-1.0	-51.22	265.72	1.47	-49.75
C#CCCCS(=O)(=O)[N-]C(=O)C(C)C1CCOC1	REAL250004881399	0	36	-1.0	-47.73	309.71	1.76	-45.97
C#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004881400	0	33	-1.0	-51.19	290.12	3.68	-47.51
C#CCCCS(=O)(=O)[N-]C(=O)C1COC2COCC21	REAL250004881401	0	35	-1.0	-46.25	304.52	-0.22	-46.47
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=N1	REAL250004881402	0	31	-1.0	-57.30	292.08	2.32	-54.98
C#CCCCS(=O)(=O)[N-]C(=O)CC1OCCC1C	REAL250004881403	0	36	-1.0	-54.52	313.75	2.69	-51.83
C#CCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(C)=C1	REAL250004881404	0	32	-1.0	-61.06	297.93	1.69	-59.37
C#CCCCS(=O)(=O)[N-]C(=O)C1CC2(CC(=C)C2)C1	REAL250004881405	0	37	-1.0	-50.31	326.26	4.82	-45.49
C#CCCCS(=O)(=O)[N-]C(=O)C1CCC2C1C2(F)F	REAL250004881406	0	33	-1.0	-54.39	295.95	3.62	-50.77
C#CCCCS(=O)(=O)[N-]C(=O)CC12CCC(CC1)C2	REAL250004881407	0	39	-1.0	-50.93	320.67	4.65	-46.28
C#CCCCS(=O)(=O)[N-]C(=O)CCCOCCC	REAL250004881408	0	38	-1.0	-50.78	335.64	2.75	-48.03
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=N1	REAL250004881409	0	30	-1.0	-49.03	291.51	2.92	-46.11
C#CCCCS(=O)(=O)[N-]C(=O)CC(C)C(C)C(C)C	REAL250004881410	0	43	-1.0	-49.49	342.28	4.60	-44.89
C#CCCCS(=O)(=O)[N-]C(=O)C1CC2(CC(OC)C2)C1	REAL250004881411	0	40	-1.0	-50.31	346.14	3.26	-47.05
C#CCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](OC)C2	REAL250004881412	0	34	-1.0	-56.78	309.47	2.12	-54.66
C#CCCCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)OC1	REAL250004881413	0	39	-1.0	-49.05	325.04	2.46	-46.59
C#CCCCS(=O)(=O)[N-]C(=O)C1(C)CC1C(F)(F)F	REAL250004881414	0	32	-1.0	-46.67	299.90	3.47	-43.20
C#CCCCS(=O)(=O)[N-]C(=O)C1CCCCC12CCC2	REAL250004881415	0	42	-1.0	-50.36	331.11	5.20	-45.16
C#CCCCS(=O)(=O)[N-]C(=O)C12COC(C)(C1)CCC2	REAL250004881416	0	40	-1.0	-50.64	329.80	2.73	-47.91
C#CCCCS(=O)(=O)[N-]C(=O)C12CCCC1C2(F)F	REAL250004881417	0	33	-1.0	-51.56	303.88	3.84	-47.72
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CO1	REAL250004881418	0	33	-1.0	-56.21	304.85	3.56	-52.65
C#CCCCS(=O)(=O)[N-]C(=O)CC1(C)CCCO1	REAL250004881419	0	36	-1.0	-50.23	304.35	2.71	-47.52
C#CCCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(OC)=N1	REAL250004881420	0	35	-1.0	-56.37	322.76	1.11	-55.26
C#CCCCS(=O)(=O)[N-]C(=O)C1C2C3CC1C(=O)C32	REAL250004881421	0	33	-1.0	-59.87	298.67	3.23	-56.64
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CN2N=NC=C12	REAL250004881422	0	31	-1.0	-52.12	294.71	2.27	-49.85
C#CCCCS(=O)(=O)[N-]C(=O)CC1CC2(CC2)C1	REAL250004881423	0	36	-1.0	-50.28	317.38	4.60	-45.68
C#CCCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=NN1C	REAL250004881424	0	35	-1.0	-51.74	320.05	2.24	-49.50
C#CCCCS(=O)(=O)[N-]C(=O)C(C)CC(C)CC	REAL250004881425	0	40	-1.0	-50.33	332.66	4.36	-45.97
C#CCCCS(=O)(=O)[N-]C(=O)C12CCC(F)(CC1)C2	REAL250004881426	0	36	-1.0	-50.44	312.31	4.00	-46.44
C#CCCCS(=O)(=O)[N-]C(=O)CC(C)CC(F)(F)F	REAL250004881427	0	34	-1.0	-49.06	309.79	3.47	-45.59
C#CCCCS(=O)(=O)[N-]C(=O)C1CC12CC(C)(C)C2	REAL250004881428	0	39	-1.0	-52.31	335.53	4.96	-47.35
C#CCCCS(=O)(=O)[N-]C(=O)C1CCCC12CCC2	REAL250004881429	0	39	-1.0	-52.87	324.74	4.65	-48.22
C#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004881430	0	26	-1.0	-48.75	260.63	2.09	-46.66
C#CCCCS(=O)(=O)[N-]C(=O)C1CC2=NN=C(C)N2C1	REAL250004881431	0	35	-1.0	-47.34	315.96	3.56	-43.78
C#CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004881432	0	26	-1.0	-48.74	260.62	2.09	-46.65
C#CCCCS(=O)(=O)[N-]C(=O)CC12CC(C)(C1)OC2	REAL250004881433	0	37	-1.0	-51.67	319.80	2.30	-49.37
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN=C2C=CC=CN12	REAL250004881434	0	32	-1.0	-58.30	299.13	4.14	-54.16
C#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCCC[C@H]12	REAL250004881435	0	42	-1.0	-52.68	334.54	5.07	-47.61
C#CCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](C)C2	REAL250004881436	0	33	-1.0	-53.46	297.06	3.80	-49.66
C#CCCCS(=O)(=O)[N-]C(=O)CCC12CCC(CC1)C2	REAL250004881437	0	42	-1.0	-49.57	342.80	5.35	-44.22
C#CCCCS(=O)(=O)[N-]C(=O)CC12CC(C1)C(=O)NC2	REAL250004881438	0	37	-1.0	-49.67	320.42	0.60	-49.07
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)C(C#N)=C1	REAL250004881439	0	32	-1.0	-46.62	309.92	2.62	-44.00
C#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1	REAL250004881440	0	29	-1.0	-56.51	275.48	2.37	-54.14
C#CCCCS(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004881441	0	32	-1.0	-49.03	289.55	3.21	-45.82
C#CCCCS(=O)(=O)[N-]C(=O)C(F)C1CCOC1	REAL250004881442	0	33	-1.0	-46.57	294.06	1.19	-45.38
C#CCCCS(=O)(=O)[N-]C(=O)C1CCC(C)(CC)O1	REAL250004881443	0	39	-1.0	-55.44	331.72	3.71	-51.73
C#CCCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)CO1	REAL250004881444	0	37	-1.0	-55.08	319.88	3.38	-51.70
C#CCCCS(=O)(=O)[N-]C(=O)C1CC2(CC(F)C2)C1	REAL250004881445	0	36	-1.0	-52.40	319.29	4.38	-48.02
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC2=CN=NN2C=C1	REAL250004881446	0	31	-1.0	-48.33	296.16	2.12	-46.21
C#CCCCS(=O)(=O)[N-]C(=O)C12CC(C1)OC2	REAL250004881447	0	31	-1.0	-49.03	281.39	0.94	-48.09
C#CCCCS(=O)(=O)[N-]C(=O)CC1CC2(CCC2)CO1	REAL250004881448	0	40	-1.0	-54.33	340.55	3.79	-50.54
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(CCF)C=C1	REAL250004881449	0	35	-1.0	-53.48	324.22	5.13	-48.35
C#CCCCS(=O)(=O)[N-]C(=O)C1CC2=CSC=C2C1	REAL250004881450	0	33	-1.0	-49.12	309.55	4.14	-44.98
C#CCCCS(=O)(=O)[N-]C(=O)C1CCCC(C)(C)CC1	REAL250004881451	0	44	-1.0	-50.41	337.41	4.88	-45.53
C#CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(C)C)CC1	REAL250004881452	0	44	-1.0	-51.69	348.65	5.22	-46.47
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC(OC)=CN=N1	REAL250004881453	0	31	-1.0	-53.63	295.39	-0.17	-53.80
C#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)(F)F	REAL250004881454	0	32	-1.0	-49.48	301.10	3.48	-46.00
C#CCCCS(=O)(=O)[N-]C(=O)C1CNC(=O)CC1C	REAL250004881455	0	36	-1.0	-47.15	314.47	0.18	-46.97
C#CCCCS(=O)(=O)[N-]C(=O)C1(F)C(C)(C)C1(C)C	REAL250004881456	0	38	-1.0	-51.08	323.37	4.20	-46.88
C#CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCO[C@H]1C	REAL250004881457	0	33	-1.0	-52.55	289.63	1.07	-51.48
C#CCCCS(=O)(=O)[N-]C(=O)CC1COC(C)(C)C1	REAL250004881458	0	39	-1.0	-50.20	332.88	2.68	-47.52
C#CCCCS(=O)(=O)[N-]C(=O)C1CCCCC(=O)C1	REAL250004881459	0	37	-1.0	-50.74	316.78	3.35	-47.39
C#CCCCS(=O)(=O)[N-]C(=O)C1CC(C#N)(OC)C1	REAL250004881460	0	34	-1.0	-46.55	314.96	1.47	-45.08
C=C(C)CCC(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891527	0	34	-1.0	-43.98	314.65	2.68	-41.30
CC(C(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1)=C1CC1	REAL250004891528	0	32	-1.0	-47.62	303.57	3.01	-44.61
N#CC1=CC=CC(NS(=O)(=O)[N-]C(=O)C2CC(F)C2)=C1	REAL250004891529	0	31	-1.0	-42.33	291.50	2.05	-40.28
CCC(F)C(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891530	0	30	-1.0	-43.64	286.67	1.49	-42.15
N#CC1=CC=CC(NS(=O)(=O)[N-]C(=O)CCC(N)=O)=C1	REAL250004891531	0	31	-1.0	-45.02	296.38	-2.49	-47.51
N#CC1=CC=CC(NS(=O)(=O)[N-]C(=O)C2CC2F)=C1	REAL250004891532	0	28	-1.0	-41.15	276.02	1.56	-39.59
N#CC1=CC=CC(NS(=O)(=O)[N-]C(=O)C=CC2CC2)=C1	REAL250004891533	0	32	-1.0	-46.33	304.26	2.88	-43.45
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891534	0	31	-1.0	-46.09	290.59	2.14	-43.95
CCSCC(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891535	0	31	-1.0	-45.66	303.23	2.00	-43.66
CO[C@H](C)C(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891536	0	31	-1.0	-47.15	291.64	0.76	-46.39
C[C@H]1C(C(=O)[N-]S(=O)(=O)NC2=CC=CC(C#N)=C2)[C@H]1C	REAL250004891537	0	34	-1.0	-46.19	309.78	2.53	-43.66
C#CCOCC(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891538	0	30	-1.0	-48.92	299.06	1.56	-47.36
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891539	0	30	-1.0	-46.73	291.72	2.38	-44.35
N#CC1=CC=CC(NS(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)=C1	REAL250004891540	0	29	-1.0	-44.74	283.61	-2.61	-47.35
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1CCOCC1	REAL250004891541	0	34	-1.0	-48.19	291.06	0.41	-47.78
O=C(CC1CCCCC1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891542	0	39	-1.0	-48.04	317.70	3.55	-44.49
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1CC2CCC1C2	REAL250004891543	0	37	-1.0	-49.98	303.88	3.12	-46.86
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1=CC=C(F)C=C1	REAL250004891544	0	30	-1.0	-46.12	281.87	2.75	-43.37
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1=CC=CN=C1	REAL250004891545	0	29	-1.0	-48.84	270.44	0.90	-47.94
O=C(CC1=CC=CS1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891546	0	30	-1.0	-47.20	288.07	2.38	-44.82
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1=CC=CO1	REAL250004891547	0	27	-1.0	-51.53	257.90	0.57	-50.96
CC1=C(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)SC=C1	REAL250004891548	0	30	-1.0	-49.90	283.56	2.28	-47.62
CC1=CC=C(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)S1	REAL250004891549	0	30	-1.0	-50.97	288.47	2.40	-48.57
O=C(C=CC1=CC=CO1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891550	0	31	-1.0	-51.26	290.43	1.98	-49.28
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1=CC=CC=C1F	REAL250004891551	0	30	-1.0	-55.66	280.02	2.76	-52.90
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1=CC=CC=C1	REAL250004891552	0	30	-1.0	-51.83	275.47	2.68	-49.15
CC(C)CC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891553	0	32	-1.0	-46.82	276.05	1.66	-45.16
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1CCCCC1	REAL250004891554	0	36	-1.0	-48.45	300.02	2.83	-45.62
CCCCCC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891555	0	35	-1.0	-47.03	302.33	2.61	-44.42
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1=CSC=C1	REAL250004891556	0	27	-1.0	-50.83	266.63	1.54	-49.29
CC1=C(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)C=CO1	REAL250004891557	0	30	-1.0	-50.47	276.21	1.37	-49.10
O=C(CC1C=CCC1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891558	0	34	-1.0	-49.20	293.21	2.82	-46.38
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1=COC=C1	REAL250004891559	0	27	-1.0	-51.45	258.22	0.57	-50.88
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1CCC1	REAL250004891560	0	30	-1.0	-48.50	264.56	1.57	-46.93
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1CCCC1	REAL250004891561	0	33	-1.0	-48.47	280.91	2.16	-46.31
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891562	0	33	-1.0	-50.91	291.49	3.36	-47.55
O=C(CCC1CCCC1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891563	0	39	-1.0	-47.42	323.53	3.67	-43.75
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1=CC=CC(F)=C1	REAL250004891564	0	30	-1.0	-49.66	281.88	2.75	-46.91
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1=CC=CS1	REAL250004891565	0	27	-1.0	-50.08	266.67	1.60	-48.48
CC(C)(C)CC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891566	0	35	-1.0	-45.82	291.03	2.17	-43.65
CC1=C(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)C=NN1C	REAL250004891567	0	33	-1.0	-51.05	295.42	0.84	-50.21
CC1=CC=CC(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)=N1	REAL250004891568	0	32	-1.0	-55.42	292.93	1.39	-54.03
CC1=CC=CC(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)=C1	REAL250004891569	0	33	-1.0	-52.43	296.87	3.35	-49.08
CCOCC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891570	0	30	-1.0	-49.43	272.41	0.63	-48.80
CC(C)=CC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891571	0	30	-1.0	-49.26	266.99	1.59	-47.67
CC(C)CCC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891572	0	35	-1.0	-47.18	298.39	2.35	-44.83
CN1C=C(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)C=N1	REAL250004891573	0	30	-1.0	-50.50	279.89	0.35	-50.15
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1CC=CCC1	REAL250004891574	0	34	-1.0	-47.86	291.84	2.72	-45.14
CC1=CC(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)=C(C)O1	REAL250004891575	0	33	-1.0	-50.90	298.12	2.20	-48.70
N#CCSCC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891576	0	28	-1.0	-50.10	281.71	1.35	-48.75
CN1C=CC=C1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891577	0	31	-1.0	-46.33	278.30	3.09	-43.24
COC(=O)NCC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891578	0	31	-1.0	-43.75	287.33	-2.62	-46.37
CSC(C)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891579	0	30	-1.0	-49.15	279.34	1.28	-47.87
CCSCCC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891580	0	33	-1.0	-45.16	304.03	2.41	-42.75
CCC1=CC=C(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)O1	REAL250004891581	0	33	-1.0	-52.08	301.29	2.19	-49.89
CCC1=NNC(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)=C1	REAL250004891582	0	33	-1.0	-45.51	300.00	0.29	-45.22
O=C(CCC1CCCO1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891583	0	37	-1.0	-49.09	315.75	1.38	-47.71
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1COCCO1	REAL250004891584	0	32	-1.0	-48.54	282.97	-0.33	-48.87
CC(F)(F)CCC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891585	0	32	-1.0	-45.49	291.95	1.97	-43.52
COCCCC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891586	0	33	-1.0	-48.66	293.00	0.12	-48.54
CCOC(C)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891587	0	33	-1.0	-50.09	292.63	1.32	-48.77
CCOCCCC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891588	0	36	-1.0	-48.66	314.86	1.09	-47.57
CC(C)OCCC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891589	0	36	-1.0	-45.52	313.63	1.07	-44.45
CC1=CNC=C1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891590	0	31	-1.0	-56.24	280.82	1.15	-55.09
O=C(COCC1CC1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891591	0	34	-1.0	-49.97	304.08	2.21	-47.76
CC1=CC=C(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)C=C1	REAL250004891592	0	33	-1.0	-51.89	296.87	3.36	-48.53
O=C(CC1CCCC1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891593	0	36	-1.0	-48.00	301.03	2.92	-45.08
O=C(CC1=CSC=C1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891594	0	30	-1.0	-46.78	287.85	2.21	-44.57
CC1CC1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891595	0	30	-1.0	-49.14	269.72	1.74	-47.40
CCCCC(CC)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891596	0	41	-1.0	-43.80	337.73	4.47	-39.33
CCC(CC)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891597	0	35	-1.0	-43.89	294.74	2.93	-40.96
CCCCCCC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891598	0	38	-1.0	-46.89	323.82	3.39	-43.50
CC(=O)NCCC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891599	0	33	-1.0	-54.34	298.64	-1.40	-55.74
O=C(CC1CCCO1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891600	0	34	-1.0	-53.02	293.95	1.36	-51.66
CCOC1CC1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891601	0	34	-1.0	-47.06	303.94	0.97	-46.09
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891602	0	31	-1.0	-43.24	281.88	1.33	-41.91
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891603	0	33	-1.0	-45.90	297.07	-1.20	-47.10
CC1=CC=C(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)O1	REAL250004891604	0	30	-1.0	-52.25	279.80	1.40	-50.85
C=CCSCC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891605	0	31	-1.0	-48.21	295.17	2.17	-46.04
CC1=C(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)OC=C1	REAL250004891606	0	30	-1.0	-51.94	275.79	1.25	-50.69
CC1=CC=C(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)N1C	REAL250004891607	0	34	-1.0	-46.80	298.15	3.56	-43.24
O=C(CCC1=CC=CO1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891608	0	33	-1.0	-47.30	299.99	2.19	-45.11
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891609	0	32	-1.0	-46.59	296.57	1.43	-45.16
O=C(COC1CCCC1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891610	0	37	-1.0	-50.35	317.10	2.70	-47.65
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891611	0	36	-1.0	-45.67	317.36	-0.39	-46.06
O=C(CCN1C=CC=N1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891612	0	33	-1.0	-46.96	300.24	1.24	-45.72
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891613	0	33	-1.0	-55.99	294.87	0.34	-55.65
CC(C)SCC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891614	0	33	-1.0	-48.52	300.63	2.24	-46.28
CSCC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891615	0	27	-1.0	-48.04	260.90	0.72	-47.32
CCC(C)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891616	0	32	-1.0	-47.67	276.50	1.59	-46.08
CSCCC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891617	0	30	-1.0	-45.09	282.57	1.52	-43.57
CC(C)(C)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891618	0	32	-1.0	-47.87	278.26	1.48	-46.39
CCCCC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891619	0	32	-1.0	-47.08	280.83	1.83	-45.25
CCCCCCCC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891620	0	41	-1.0	-46.82	345.32	4.17	-42.65
O=C(CC1CC1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891621	0	30	-1.0	-47.52	268.77	1.83	-45.69
CCCSCC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891622	0	33	-1.0	-48.01	303.86	2.41	-45.60
CC(=CC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1)C1CC1	REAL250004891623	0	34	-1.0	-49.25	295.43	3.04	-46.21
O=C(C=C1CCCC1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891624	0	34	-1.0	-50.80	293.26	2.90	-47.90
COC(C)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891625	0	30	-1.0	-49.59	270.54	0.41	-49.18
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)=C1	REAL250004891626	0	33	-1.0	-42.11	295.23	1.98	-40.13
CCOC(CC)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891627	0	36	-1.0	-49.23	313.66	2.20	-47.03
CCCC(C)=CC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891628	0	36	-1.0	-48.95	310.34	3.15	-45.80
CS(=O)(=O)CC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891629	0	29	-1.0	-62.17	279.36	-2.67	-64.84
CC(OCC1CC1)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891630	0	37	-1.0	-50.59	324.30	2.90	-47.69
COC(C)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891631	0	30	-1.0	-49.59	270.54	0.41	-49.18
CC(CC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1)C1CC1	REAL250004891632	0	36	-1.0	-46.88	305.72	3.11	-43.77
CC(C)OCC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891633	0	33	-1.0	-49.72	292.68	1.37	-48.35
C=CCCOCC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891634	0	34	-1.0	-49.08	306.72	2.00	-47.08
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1CNC(=O)C1	REAL250004891635	0	31	-1.0	-44.20	278.39	-2.13	-46.33
CCCOCC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891636	0	33	-1.0	-49.40	293.91	1.43	-47.97
COCCCCC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891637	0	36	-1.0	-46.64	314.50	0.90	-45.74
C=CCCOC(C)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891638	0	37	-1.0	-49.91	326.94	2.68	-47.23
CC1=NC=C(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)S1	REAL250004891639	0	29	-1.0	-49.26	283.58	0.45	-48.81
CCC(OC)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891640	0	33	-1.0	-48.60	292.11	1.20	-47.40
CN1N=CC=C1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891641	0	30	-1.0	-41.30	273.18	1.39	-39.91
CN1C=C(CC(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)C=N1	REAL250004891642	0	33	-1.0	-50.54	300.68	1.06	-49.48
CCC(C)(C)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891643	0	35	-1.0	-48.69	292.49	1.97	-46.72
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1CCCCCC1	REAL250004891644	0	39	-1.0	-48.28	310.81	3.24	-45.04
COC(C)CC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891645	0	33	-1.0	-49.05	290.64	0.91	-48.14
CC1(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)CCOCC1	REAL250004891646	0	37	-1.0	-47.33	304.87	0.83	-46.50
CCCC(C)CC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891647	0	38	-1.0	-46.83	315.79	3.08	-43.75
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891648	0	41	-1.0	-47.16	333.07	3.57	-43.59
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1CCCOC1	REAL250004891649	0	34	-1.0	-46.25	291.02	0.43	-45.82
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1=CSC=N1	REAL250004891650	0	26	-1.0	-53.90	261.19	-0.51	-54.41
CCC=C(C)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891651	0	33	-1.0	-50.05	288.84	2.48	-47.57
CC1=C(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)N=CO1	REAL250004891652	0	29	-1.0	-52.70	272.31	-2.06	-54.76
CC1(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)CCCC1	REAL250004891653	0	36	-1.0	-49.42	300.22	2.68	-46.74
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1=COC=N1	REAL250004891654	0	26	-1.0	-52.61	252.74	-2.91	-55.52
O=C(CC1=CCCCC1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891655	0	37	-1.0	-48.37	313.73	3.49	-44.88
CC(C)(C)CCCC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891656	0	41	-1.0	-47.38	336.06	3.52	-43.86
CCC(CC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1)C(C)C	REAL250004891657	0	41	-1.0	-47.63	321.27	3.20	-44.43
COCC(C)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891658	0	33	-1.0	-45.30	291.21	0.05	-45.25
C=CCOCC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891659	0	31	-1.0	-49.72	285.31	1.21	-48.51
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891660	0	33	-1.0	-51.44	298.02	0.97	-50.47
CCN1C=C(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)C=N1	REAL250004891661	0	33	-1.0	-50.47	301.39	1.24	-49.23
CCCCOCC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891662	0	36	-1.0	-49.29	315.40	2.21	-47.08
O=C(CC1CCOCC1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891663	0	37	-1.0	-46.80	308.74	1.16	-45.64
CSCC(C)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891664	0	33	-1.0	-45.27	300.97	2.08	-43.19
C=CCCC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891665	0	30	-1.0	-46.74	272.14	1.61	-45.13
CC1CCCC(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)C1	REAL250004891666	0	39	-1.0	-48.71	320.85	3.44	-45.27
O=C(CCC1CC1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891667	0	33	-1.0	-47.08	290.96	2.62	-44.46
CC(C)C(C)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891668	0	35	-1.0	-47.22	292.40	2.14	-45.08
CC(C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1)C(C)(C)C	REAL250004891669	0	38	-1.0	-46.42	304.30	2.51	-43.91
COC(C)(C)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891670	0	33	-1.0	-50.86	284.28	0.81	-50.05
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1CC2CCC1O2	REAL250004891671	0	35	-1.0	-52.72	295.91	0.72	-52.00
CCCC(C)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891672	0	35	-1.0	-47.81	298.00	2.34	-45.47
CC1=C(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)N=NN1C	REAL250004891673	0	32	-1.0	-53.73	291.41	-0.62	-54.35
CC(C)(C)CCC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891674	0	38	-1.0	-47.40	314.56	2.74	-44.66
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1CC=CC1	REAL250004891675	0	31	-1.0	-47.83	273.39	2.06	-45.77
CCC1=C(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)N=CO1	REAL250004891676	0	32	-1.0	-53.20	292.21	-1.31	-54.51
O=C(CC1CCOC1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891677	0	34	-1.0	-47.30	292.07	0.34	-46.96
CC1CCC(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)CC1	REAL250004891678	0	39	-1.0	-49.19	314.31	3.28	-45.91
CC(C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1)C1=CC=CO1	REAL250004891679	0	33	-1.0	-50.43	298.70	2.46	-47.97
O=C(CC1CCC1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891680	0	33	-1.0	-47.91	285.76	2.35	-45.56
CCC(C)(C)CC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891681	0	38	-1.0	-45.95	305.25	2.66	-43.29
CCC=CC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891682	0	30	-1.0	-49.24	272.51	1.66	-47.58
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891683	0	32	-1.0	-48.35	286.69	1.58	-46.77
CC(C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1)C1CCCC1	REAL250004891684	0	39	-1.0	-48.79	319.74	3.46	-45.33
CCC1(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)CC1	REAL250004891685	0	33	-1.0	-49.99	289.06	2.59	-47.40
CC1=CSC=C1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891686	0	30	-1.0	-50.04	283.52	2.23	-47.81
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)O1	REAL250004891687	0	33	-1.0	-52.83	297.71	2.08	-50.75
O=C(CCC1CCC1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891688	0	36	-1.0	-47.37	307.56	3.13	-44.24
C=CCOCCCC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891689	0	37	-1.0	-48.78	327.76	1.66	-47.12
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1=COCC1	REAL250004891690	0	29	-1.0	-49.48	265.59	0.16	-49.32
O=C(CCC(F)(F)F)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891691	0	29	-1.0	-42.27	277.46	1.45	-40.82
CC(C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1)C1CC1	REAL250004891692	0	33	-1.0	-47.42	288.33	2.41	-45.01
O=C(CCC1=COC=C1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891693	0	33	-1.0	-48.18	299.98	2.03	-46.15
CC(C)CC(C)(C)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891694	0	41	-1.0	-47.80	326.34	3.30	-44.50
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891695	0	32	-1.0	-54.28	287.36	1.46	-52.82
CCC1(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)CCC1	REAL250004891696	0	36	-1.0	-50.33	301.58	2.58	-47.75
CC1(C)C(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)C1(C)C	REAL250004891697	0	39	-1.0	-49.41	320.42	3.39	-46.02
CCOCCC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891698	0	33	-1.0	-45.19	293.36	0.32	-44.87
O=C(CCC1CCOC1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891699	0	37	-1.0	-48.47	313.28	1.07	-47.40
CC1(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)CCC1	REAL250004891700	0	33	-1.0	-49.51	283.75	2.13	-47.38
C=CCCCC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891701	0	33	-1.0	-47.04	293.64	2.39	-44.65
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1CC12CCCC2	REAL250004891702	0	37	-1.0	-50.57	313.67	3.48	-47.09
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1CC(F)(F)C1	REAL250004891703	0	30	-1.0	-43.10	277.81	1.74	-41.36
CCCC1(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)CC1	REAL250004891704	0	36	-1.0	-50.63	312.25	3.02	-47.61
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891705	0	41	-1.0	-50.39	324.36	2.92	-47.47
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1=CCCC1	REAL250004891706	0	31	-1.0	-50.85	275.87	2.18	-48.67
CN1C=CC(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)=C1	REAL250004891707	0	31	-1.0	-56.44	284.64	2.19	-54.25
O=C(C=C1CCC1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891708	0	31	-1.0	-50.80	277.00	2.29	-48.51
O=C(CC1CCCCO1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891709	0	37	-1.0	-51.24	311.94	2.22	-49.02
CC1(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)CCCO1	REAL250004891710	0	34	-1.0	-50.80	292.55	0.44	-50.36
CCC1(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)COC1	REAL250004891711	0	34	-1.0	-49.34	293.05	0.20	-49.14
COCC(C)CC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891712	0	36	-1.0	-48.04	309.00	0.77	-47.27
O=C(CC1=CC=CN=C1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891713	0	32	-1.0	-48.23	292.69	1.48	-46.75
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1CCNC(=O)C1	REAL250004891714	0	34	-1.0	-48.17	296.85	-1.16	-49.33
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891715	0	32	-1.0	-48.29	286.73	1.54	-46.75
CCC1(C)CC1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891716	0	36	-1.0	-48.82	302.04	2.93	-45.89
CC=C(C)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891717	0	30	-1.0	-50.23	268.26	1.66	-48.57
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1CC12CCC2	REAL250004891718	0	34	-1.0	-49.82	295.68	3.01	-46.81
CCC(CC)CC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891719	0	38	-1.0	-47.60	308.42	2.83	-44.77
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1=CN=CC(F)=C1	REAL250004891720	0	29	-1.0	-44.29	276.86	0.96	-43.33
CCCC1(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)CCC1	REAL250004891721	0	39	-1.0	-50.97	322.50	3.36	-47.61
CCC(=CC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1)CC	REAL250004891722	0	36	-1.0	-48.83	307.60	3.09	-45.74
CC1=CN=CC(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)=C1	REAL250004891723	0	32	-1.0	-49.11	291.89	1.54	-47.57
CC1CCC(CC(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)C1	REAL250004891724	0	39	-1.0	-47.70	321.18	3.55	-44.15
CC1CCC(=CC(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)C1	REAL250004891725	0	37	-1.0	-50.43	314.12	3.53	-46.90
CC(C)C1(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)CC1	REAL250004891726	0	36	-1.0	-49.34	306.90	3.63	-45.71
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1CCSC1	REAL250004891727	0	31	-1.0	-43.68	280.68	1.88	-41.80
O=C(CCC1=NN=CN1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891728	0	32	-1.0	-51.02	293.25	1.48	-49.54
O=C(CCC1=NNC=N1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891728	1	32	-1.0	-52.91	293.87	1.09	-51.82
CC1CC(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)C1	REAL250004891729	0	33	-1.0	-48.69	285.58	2.22	-46.47
CC1(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)CC1	REAL250004891730	0	30	-1.0	-48.94	268.07	1.74	-47.20
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)=C1	REAL250004891731	0	33	-1.0	-53.12	300.92	2.06	-51.06
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891732	0	37	-1.0	-46.67	322.03	3.79	-42.88
CSC=CC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891733	0	28	-1.0	-48.27	273.49	1.21	-47.06
CCC1CCC(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)O1	REAL250004891734	0	37	-1.0	-52.28	316.09	2.43	-49.85
CCC1(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)CCCC1	REAL250004891735	0	39	-1.0	-47.87	309.42	4.22	-43.65
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C(C1CC1)C1CC1	REAL250004891736	0	37	-1.0	-47.13	316.01	4.30	-42.83
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891737	0	33	-1.0	-48.69	284.97	2.28	-46.41
CC1=CC=C(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)N=C1	REAL250004891738	0	32	-1.0	-54.65	292.77	1.42	-53.23
CC1=CC=C(CC(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)O1	REAL250004891739	0	33	-1.0	-50.35	300.53	2.23	-48.12
CCCC(C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1)C(C)C	REAL250004891740	0	41	-1.0	-47.58	329.16	3.95	-43.63
CCCC(CCC)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891741	0	41	-1.0	-44.46	337.78	4.48	-39.98
COCC(C)(C)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891742	0	36	-1.0	-45.79	309.86	0.68	-45.11
O=C(CC1=CC=CO1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891743	0	30	-1.0	-49.27	278.61	1.40	-47.87
CSC(C)CC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891744	0	33	-1.0	-49.33	298.39	2.08	-47.25
COCCC1(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)CC1	REAL250004891745	0	37	-1.0	-49.62	324.42	1.32	-48.30
CCC(SC)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891746	0	33	-1.0	-45.79	295.31	1.99	-43.80
CC1(OCC(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)CCC1	REAL250004891747	0	37	-1.0	-50.86	315.02	2.44	-48.42
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1CCCCO1	REAL250004891748	0	34	-1.0	-51.13	292.09	1.67	-49.46
CC1=C(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)CCC1	REAL250004891749	0	34	-1.0	-51.14	294.13	2.89	-48.25
CCC(C)OCC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891750	0	36	-1.0	-50.10	313.45	2.18	-47.92
CC1(C)CC1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891751	0	33	-1.0	-48.66	284.95	2.28	-46.38
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C12CCC(CC1)C2	REAL250004891752	0	37	-1.0	-50.74	306.37	3.08	-47.66
CC1(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)COC1	REAL250004891753	0	31	-1.0	-50.11	274.53	-0.62	-50.73
CC1CCCC1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891754	0	36	-1.0	-49.09	297.01	2.65	-46.44
CC(C)(C)OCC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891755	0	36	-1.0	-50.29	306.71	1.76	-48.53
C#CCCCCC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891756	0	34	-1.0	-47.15	308.11	3.13	-44.02
COCC1(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)CC1	REAL250004891757	0	34	-1.0	-51.81	289.45	1.40	-50.41
CC1=C(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)OC=N1	REAL250004891758	0	29	-1.0	-48.89	270.57	-2.11	-51.00
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)O1	REAL250004891759	0	32	-1.0	-49.62	292.57	-1.37	-50.99
CC(Cl)(Cl)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891760	0	26	-1.0	-41.33	269.66	1.44	-39.89
CC(C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1)=C1CCCC1	REAL250004891761	0	37	-1.0	-51.59	310.35	3.64	-47.95
C#CCOCCC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891762	0	32	-1.0	-46.17	299.14	0.87	-45.30
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891763	0	41	-1.0	-46.63	323.31	3.45	-43.18
CC1CC(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)CCO1	REAL250004891764	0	37	-1.0	-47.46	306.14	1.08	-46.38
CC1CCC(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)C1	REAL250004891765	0	36	-1.0	-48.60	302.54	2.79	-45.81
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1=CC=[N+]([O-])C=C1	REAL250004891766	0	30	-1.0	-47.00	282.88	1.29	-45.71
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1=CN=CN=C1	REAL250004891767	0	28	-1.0	-43.91	265.38	0.69	-43.22
CCC(C)(CC)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891768	0	38	-1.0	-49.55	308.42	2.45	-47.10
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1CC12CCOC2	REAL250004891769	0	35	-1.0	-48.69	301.72	1.05	-47.64
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1=CCOCC1	REAL250004891770	0	32	-1.0	-49.51	282.54	0.48	-49.03
COC(=O)C1(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)CC1	REAL250004891771	0	33	-1.0	-46.74	300.90	2.00	-44.74
CC#CCCCC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891772	0	34	-1.0	-49.55	308.44	3.31	-46.24
CC1(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)CCOC1	REAL250004891773	0	34	-1.0	-45.63	291.43	0.06	-45.57
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1C=CCCC1	REAL250004891774	0	34	-1.0	-48.60	291.49	2.72	-45.88
O=C(CN1CCOCC1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891775	0	36	-1.0	-47.24	304.34	-1.73	-48.97
COC1(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)CCC1	REAL250004891776	0	34	-1.0	-48.37	293.23	0.37	-48.00
CC(=O)NCC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891777	0	30	-1.0	-45.35	276.21	-2.02	-47.37
CC1=NSC=C1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891778	0	29	-1.0	-43.99	277.58	0.87	-43.12
CN1CCOCC1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891779	0	36	-1.0	-47.52	304.52	-2.03	-49.55
CC1(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)CCCOC1	REAL250004891780	0	37	-1.0	-51.10	306.08	0.96	-50.14
C#CCCCCCC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891781	0	37	-1.0	-48.65	329.61	3.91	-44.74
CC1(C)CCC(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)C1	REAL250004891782	0	39	-1.0	-48.64	322.05	3.32	-45.32
COC(C)CCC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891783	0	36	-1.0	-48.36	312.54	0.90	-47.46
CCC(C)C(C)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891784	0	38	-1.0	-47.74	310.58	2.77	-44.97
CN1C(=O)CC[C@H]1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891785	0	34	-1.0	-48.35	298.89	0.28	-48.07
C=CCC1(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)CCC1	REAL250004891786	0	37	-1.0	-48.51	312.99	3.80	-44.71
COC1(CC(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)CCC1	REAL250004891787	0	37	-1.0	-50.82	311.07	1.21	-49.61
CC1OCCCC1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891788	0	37	-1.0	-45.74	307.89	1.14	-44.60
C#CCCCC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891789	0	31	-1.0	-48.59	286.61	2.35	-46.24
CC1(CC(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)CC1	REAL250004891790	0	33	-1.0	-47.37	288.78	2.33	-45.04
CCC(C)CC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891791	0	35	-1.0	-46.95	294.28	2.32	-44.63
CC1(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)CCCCC1	REAL250004891792	0	39	-1.0	-49.30	313.38	3.16	-46.14
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891793	0	30	-1.0	-49.14	269.73	1.74	-47.40
O=C(C=CC1=CC=CN1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891794	0	32	-1.0	-51.77	292.89	1.69	-50.08
CC(=O)N1CC(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)C1	REAL250004891795	0	34	-1.0	-48.72	305.33	0.13	-48.59
CC1=CC(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)=CO1	REAL250004891796	0	30	-1.0	-51.56	280.11	1.40	-50.16
O=C(CC1=NNC=C1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891797	0	30	-1.0	-54.82	276.92	-0.28	-55.10
CC(C)C1(C)CC1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891798	0	39	-1.0	-48.95	316.71	3.36	-45.59
CC1CC(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)CO1	REAL250004891799	0	34	-1.0	-48.21	293.01	0.40	-47.81
CC(C)C(F)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891800	0	32	-1.0	-47.43	285.08	1.59	-45.84
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891801	0	33	-1.0	-46.89	294.92	1.37	-45.52
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1=CCCCCC1	REAL250004891802	0	37	-1.0	-51.16	306.45	3.49	-47.67
O=C(CC1=COC=C1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891803	0	30	-1.0	-48.68	278.58	1.23	-47.45
O=C(CCN1C=CN=N1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891804	0	32	-1.0	-46.61	294.06	0.02	-46.59
COC(C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1)C(C)C	REAL250004891805	0	36	-1.0	-44.18	306.31	2.71	-41.47
CN1CCC(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)C1=O	REAL250004891806	0	34	-1.0	-54.65	298.44	0.24	-54.41
CC1(C)CCCC1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891807	0	39	-1.0	-49.74	316.56	3.16	-46.58
CC1(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)CNC(=O)C1	REAL250004891808	0	34	-1.0	-51.37	297.83	-1.60	-52.97
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1(F)CCCC1	REAL250004891809	0	33	-1.0	-47.53	287.82	2.19	-45.34
CCC1=NC(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)=CO1	REAL250004891810	0	32	-1.0	-52.40	296.21	-1.41	-53.81
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891811	0	30	-1.0	-49.11	269.72	1.74	-47.37
O=C(CC1C=CCCC1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891812	0	37	-1.0	-49.51	310.00	3.45	-46.06
CC(=O)CCCC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891813	0	34	-1.0	-55.92	303.92	1.75	-54.17
CC1CCCC1CC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891814	0	39	-1.0	-48.24	315.44	3.33	-44.91
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1=CC=NC=N1	REAL250004891815	0	28	-1.0	-48.84	266.31	0.58	-48.26
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1CCC(F)C1	REAL250004891816	0	33	-1.0	-46.16	287.91	2.26	-43.90
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1(F)CCC1	REAL250004891817	0	30	-1.0	-47.23	270.99	1.60	-45.63
CCOCC1(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)CC1	REAL250004891818	0	37	-1.0	-51.66	320.76	2.48	-49.18
CC1CC(C)C(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)O1	REAL250004891819	0	37	-1.0	-52.25	306.67	2.82	-49.43
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891820	0	41	-1.0	-49.70	329.92	3.21	-46.49
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)[C@H]1C[C@@H]1C(F)F	REAL250004891821	0	30	-1.0	-48.07	280.99	1.96	-46.11
CCCCC(C)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891822	0	38	-1.0	-47.76	319.50	3.12	-44.64
CN1N=NC=C1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891823	0	29	-1.0	-43.20	270.52	-1.10	-44.30
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1CCCOCC1	REAL250004891824	0	37	-1.0	-48.66	303.63	1.08	-47.58
COC(C)(C)CC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891825	0	36	-1.0	-50.31	300.38	1.56	-48.75
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1=NC=CS1	REAL250004891826	0	26	-1.0	-50.33	261.92	-0.39	-50.72
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891827	0	33	-1.0	-39.83	290.31	1.79	-38.04
CCC(C)(OC)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891828	0	36	-1.0	-47.49	299.70	0.51	-46.98
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1)[NH+](C)C	REAL250004891829	0	41	0.0	-41.45	322.39	2.82	-38.63
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1)N(C)C	REAL250004891829	1	40	-1.0	-45.67	317.61	0.55	-45.12
CCC1=C(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)C=CO1	REAL250004891830	0	33	-1.0	-51.03	297.71	2.15	-48.88
O=C(CC1CCCOC1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891831	0	37	-1.0	-49.12	308.69	1.18	-47.94
CC1=C(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)C=CN1C	REAL250004891832	0	34	-1.0	-56.75	300.67	2.69	-54.06
CC1COCCC1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891833	0	37	-1.0	-48.01	307.68	0.98	-47.03
CC1=CC(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)=NS1	REAL250004891834	0	29	-1.0	-52.82	282.42	0.84	-51.98
O=C(CCC(F)F)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891835	0	29	-1.0	-46.35	271.99	1.32	-45.03
CC=C(CC)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891836	0	33	-1.0	-50.44	287.72	2.31	-48.13
O=C(CC1OCCO1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891837	0	32	-1.0	-49.97	284.96	-0.21	-50.18
COC(C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1)C1CC1	REAL250004891838	0	34	-1.0	-49.80	302.95	1.92	-47.88
CC1=CC(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)=CC=N1	REAL250004891839	0	32	-1.0	-47.80	292.25	1.51	-46.29
CC(C)(C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1)C(F)F	REAL250004891840	0	32	-1.0	-44.26	287.89	1.67	-42.59
COC1(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)CCCC1	REAL250004891841	0	37	-1.0	-48.80	307.45	1.09	-47.71
O=C(C[C@H]1CCOC1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891842	0	34	-1.0	-47.63	292.34	0.41	-47.22
CSC1(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)CC1	REAL250004891843	0	31	-1.0	-47.77	296.62	1.91	-45.86
CCC(C)CCC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891844	0	38	-1.0	-47.19	316.63	3.00	-44.19
CCC1OCCC1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891845	0	37	-1.0	-48.75	309.37	1.07	-47.68
CN1C(=O)CCC1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891846	0	34	-1.0	-48.30	297.41	0.30	-48.00
CC1(C)CC(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)C1	REAL250004891847	0	36	-1.0	-48.74	298.96	2.53	-46.21
CC1=CC(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)=CS1	REAL250004891848	0	30	-1.0	-51.46	288.49	2.35	-49.11
CC1=COC(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)=C1C	REAL250004891849	0	33	-1.0	-52.23	297.15	1.94	-50.29
O=C(COC(F)F)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891850	0	27	-1.0	-47.56	262.15	0.03	-47.53
COCC1(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)CCC1	REAL250004891851	0	37	-1.0	-51.69	314.38	1.71	-49.98
CN1N=CC(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)=N1	REAL250004891852	0	29	-1.0	-50.03	274.23	-1.29	-51.32
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891853	0	33	-1.0	-52.81	302.08	2.01	-50.80
CC1(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)CC=CCC1	REAL250004891854	0	37	-1.0	-48.24	308.22	3.07	-45.17
CC1=C(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)C=CS1	REAL250004891855	0	30	-1.0	-49.84	283.58	2.31	-47.53
O=C(CC1CCC2CC21)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891856	0	37	-1.0	-47.69	309.46	3.60	-44.09
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891857	0	33	-1.0	-49.23	291.15	2.51	-46.72
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1CC1(F)F	REAL250004891858	0	27	-1.0	-46.78	261.37	1.22	-45.56
CC(C)(C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1)C1CCC1	REAL250004891859	0	39	-1.0	-49.65	317.00	3.17	-46.48
O=C(CSC(F)F)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891860	0	27	-1.0	-46.20	274.05	1.12	-45.08
CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891861	0	39	-1.0	-49.26	331.90	3.83	-45.43
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891862	0	35	-1.0	-49.38	305.33	0.91	-48.47
CC(C)CCCC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891863	0	38	-1.0	-47.18	319.90	3.12	-44.06
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1=NSC=C1	REAL250004891864	0	26	-1.0	-52.37	260.47	0.03	-52.34
CCC1CCCC1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891865	0	39	-1.0	-50.08	317.13	3.34	-46.74
C#CCOC(C)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891866	0	32	-1.0	-51.95	298.41	1.87	-50.08
CCC(C)=CC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891867	0	33	-1.0	-49.03	288.84	2.37	-46.66
O=C(C=CC1CCOC1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891868	0	35	-1.0	-50.17	307.52	0.98	-49.19
CC1CCCC1(C)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891869	0	39	-1.0	-48.87	313.07	3.68	-45.19
C=CC(C)(C)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891870	0	33	-1.0	-47.59	287.02	1.88	-45.71
O=C(CSC1CC1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891871	0	31	-1.0	-48.34	292.94	2.42	-45.92
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)[C@H]1C[C@@H]1C1CC1	REAL250004891872	0	34	-1.0	-49.49	302.04	3.32	-46.17
CCN1N=CC(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)=N1	REAL250004891873	0	32	-1.0	-50.25	296.04	-0.46	-50.71
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891874	0	36	-1.0	-48.24	307.42	2.57	-45.67
CCC1CC1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891875	0	33	-1.0	-48.62	285.68	2.51	-46.11
CC(C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1)C(C)(F)F	REAL250004891876	0	32	-1.0	-52.71	285.93	1.73	-50.98
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891877	0	32	-1.0	-43.25	290.94	-0.05	-43.30
N#CCCCC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891878	0	30	-1.0	-50.83	280.18	1.57	-49.26
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C(F)=C1CCCC1	REAL250004891879	0	34	-1.0	-48.63	299.29	2.96	-45.67
N#CC1(CC(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)CC1	REAL250004891880	0	31	-1.0	-55.34	285.83	1.91	-53.43
CC1=CSC(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)=C1	REAL250004891881	0	30	-1.0	-50.32	288.28	2.27	-48.05
CCCC(OC)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891882	0	36	-1.0	-48.70	313.60	1.98	-46.72
CN1C=CC(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)=N1	REAL250004891883	0	30	-1.0	-58.26	279.34	0.33	-57.93
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891884	0	36	-1.0	-49.16	312.64	3.28	-45.88
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1=CN=CS1	REAL250004891885	0	26	-1.0	-48.38	261.63	-0.26	-48.64
COC(C)(C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1)C1CC1	REAL250004891886	0	37	-1.0	-50.39	311.41	1.23	-49.16
CC1=NC(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)=C(C)O1	REAL250004891887	0	32	-1.0	-53.12	292.71	-1.35	-54.47
O=C(CCCC1CC1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891888	0	36	-1.0	-47.18	312.46	3.40	-43.78
CC(C)(CC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1)C1CC1	REAL250004891889	0	39	-1.0	-45.66	314.73	3.43	-42.23
CC1CC1CC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891890	0	33	-1.0	-47.73	290.17	2.50	-45.23
CN1C=C(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)N=N1	REAL250004891891	0	29	-1.0	-52.79	274.84	-1.15	-53.94
CN1C=NC=C1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891892	0	30	-1.0	-44.61	273.33	2.66	-41.95
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891893	0	34	-1.0	-46.91	301.72	2.57	-44.34
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1(F)CCOC1	REAL250004891894	0	31	-1.0	-45.72	278.04	-0.41	-46.13
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1(CCF)CC1	REAL250004891895	0	33	-1.0	-48.41	295.74	2.56	-45.85
CC(C)(C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1)C1CC1	REAL250004891896	0	36	-1.0	-49.16	301.81	2.73	-46.43
CC1(CC(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)CCCC1	REAL250004891897	0	39	-1.0	-47.03	315.55	3.38	-43.65
N#CCCCCCC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891898	0	36	-1.0	-52.30	323.18	3.13	-49.17
CCOC1CC(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)C1	REAL250004891899	0	37	-1.0	-50.91	319.85	1.51	-49.40
CC1CC=C(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)CC1	REAL250004891900	0	37	-1.0	-50.46	312.07	3.51	-46.95
CC1=CC=C(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)N=N1	REAL250004891901	0	31	-1.0	-53.30	288.00	0.29	-53.01
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004891902	0	35	-1.0	-52.67	295.97	0.73	-51.94
CC(C)CCCCC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891903	0	41	-1.0	-46.89	341.39	3.90	-42.99
CC1(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)CCCCO1	REAL250004891904	0	37	-1.0	-48.43	304.13	1.17	-47.26
CC(C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1)C1CCC1	REAL250004891905	0	36	-1.0	-48.19	304.70	2.94	-45.25
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891906	0	33	-1.0	-58.60	297.80	1.01	-57.59
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891907	0	41	-1.0	-43.99	333.28	4.29	-39.70
CC1=C(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)N(C)N=C1	REAL250004891908	0	33	-1.0	-41.70	291.52	2.03	-39.67
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004891909	0	29	-1.0	-43.44	277.32	1.43	-42.01
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1CC2C=CC1C2	REAL250004891910	0	35	-1.0	-49.26	296.28	3.03	-46.23
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1CCC2CC2C1	REAL250004891911	0	37	-1.0	-48.25	306.82	3.46	-44.79
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1CC12CC2	REAL250004891912	0	31	-1.0	-49.58	280.81	2.54	-47.04
CC1(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)CC1(F)F	REAL250004891913	0	30	-1.0	-47.73	278.96	1.94	-45.79
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C(F)=C1CCC1	REAL250004891914	0	31	-1.0	-49.07	283.33	2.36	-46.71
CC1CCCCC1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891915	0	39	-1.0	-48.05	316.19	3.39	-44.66
CC1(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)CC1F	REAL250004891916	0	30	-1.0	-44.67	274.26	1.81	-42.86
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891917	0	36	-1.0	-47.29	303.44	2.43	-44.86
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1CC2(CCC2)C1	REAL250004891918	0	37	-1.0	-48.73	313.44	3.42	-45.31
CCN1C=CC(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)=N1	REAL250004891919	0	33	-1.0	-58.51	300.65	1.19	-57.32
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1(F)CC1	REAL250004891920	0	27	-1.0	-46.96	255.03	1.11	-45.85
O=C(C=CC1CCCC1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891921	0	37	-1.0	-49.51	316.76	3.55	-45.96
COC1(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)CC1	REAL250004891922	0	31	-1.0	-47.11	278.48	0.29	-46.82
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1CCC(=O)C1	REAL250004891923	0	32	-1.0	-45.72	284.87	1.27	-44.45
COCC1(CC(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)CC1	REAL250004891924	0	37	-1.0	-48.04	321.56	1.39	-46.65
CN1C=CC(CC(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)=N1	REAL250004891925	0	33	-1.0	-56.91	299.89	1.04	-55.87
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1(CF)CCC1	REAL250004891926	0	33	-1.0	-44.56	288.15	2.18	-42.38
COC1=CC=C(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)O1	REAL250004891927	0	31	-1.0	-49.02	290.89	1.04	-47.98
N#CCCCCC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891928	0	33	-1.0	-48.00	301.68	2.35	-45.65
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1(CF)CC1	REAL250004891929	0	30	-1.0	-51.88	272.24	2.14	-49.74
C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)CC1	REAL250004891930	0	39	-1.0	-48.31	320.85	3.44	-44.87
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)[C@@H]1C[C@H]1C1CCC1	REAL250004891931	0	37	-1.0	-49.92	318.03	3.81	-46.11
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)[C@]12C[C@H]1COC2	REAL250004891932	0	32	-1.0	-50.43	284.67	0.26	-50.17
CCCC(C)(C)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891933	0	38	-1.0	-48.85	313.99	2.73	-46.12
CC(=CC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1)C(C)(C)C	REAL250004891934	0	39	-1.0	-49.50	321.84	3.25	-46.25
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1CC2CC2C1	REAL250004891935	0	34	-1.0	-48.04	290.34	2.83	-45.21
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1CCCC2CC21	REAL250004891936	0	37	-1.0	-48.80	307.09	3.39	-45.41
CC1=C(CC(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)OC=C1	REAL250004891937	0	33	-1.0	-49.93	299.14	2.04	-47.89
CC1(C)CCC1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891938	0	36	-1.0	-48.33	300.32	2.66	-45.67
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891939	0	37	-1.0	-52.81	305.90	2.48	-50.33
O=C(COCC(F)F)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891940	0	30	-1.0	-54.89	285.42	0.94	-53.95
CCCC=CC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891941	0	33	-1.0	-49.13	294.01	2.44	-46.69
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1=NC=CC=C1F	REAL250004891942	0	29	-1.0	-58.32	275.88	0.86	-57.46
CC1=COC=C1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891943	0	30	-1.0	-51.37	277.06	1.26	-50.11
COCC(OC)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891944	0	34	-1.0	-47.92	301.28	-0.17	-48.09
COC1CC(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)C1	REAL250004891945	0	34	-1.0	-47.96	297.95	0.56	-47.40
CCOC(C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1)C1CC1	REAL250004891946	0	37	-1.0	-51.04	320.13	2.89	-48.15
CC(CF)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891947	0	29	-1.0	-42.75	264.17	1.06	-41.69
O=C(CC1=CSC=N1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891948	0	29	-1.0	-52.29	281.34	0.45	-51.84
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)[C@@H]1COC(=O)N1	REAL250004891949	0	29	-1.0	-46.67	270.22	-3.11	-49.78
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891950	0	33	-1.0	-47.77	299.76	2.84	-44.93
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891950	1	34	0.0	-44.90	302.15	3.32	-41.58
CCOC1(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)CCC1	REAL250004891951	0	37	-1.0	-48.62	314.14	1.51	-47.11
COC(C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1)C1CCC1	REAL250004891952	0	37	-1.0	-50.77	314.28	2.60	-48.17
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)[C@H]1[C@@H]2COC[C@@H]21	REAL250004891953	0	32	-1.0	-48.64	283.97	0.46	-48.18
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)[C@H]1C[C@H]2C[C@H]2C1	REAL250004891954	0	34	-1.0	-48.44	292.28	2.91	-45.53
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1CC2(CC2)C1	REAL250004891955	0	34	-1.0	-48.33	296.92	2.96	-45.37
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891956	0	33	-1.0	-51.13	299.83	1.19	-49.94
CC(C)[C@H](NC=O)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891957	0	36	-1.0	-46.08	305.44	-0.72	-46.80
CC1=NOC=C1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891958	0	29	-1.0	-45.27	271.97	0.63	-44.64
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891959	0	32	-1.0	-45.53	293.44	1.36	-44.17
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891960	0	36	-1.0	-45.53	310.71	-0.57	-46.10
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)[C@H]1CCC(=O)O1	REAL250004891961	0	30	-1.0	-48.88	276.15	1.56	-47.32
CN1C(=O)OCC1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891962	0	32	-1.0	-46.64	290.00	-0.47	-47.11
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C12CC1CCCC2	REAL250004891963	0	37	-1.0	-50.97	307.44	3.39	-47.58
CCOC(C)(C)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891964	0	36	-1.0	-51.21	306.13	1.74	-49.47
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1CC(C2CC2)C1	REAL250004891965	0	37	-1.0	-49.81	316.60	3.72	-46.09
CC1C(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)C1C1CC1	REAL250004891966	0	37	-1.0	-48.95	315.56	3.86	-45.09
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1CCCC12CC2	REAL250004891967	0	37	-1.0	-50.34	311.51	3.34	-47.00
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891968	0	36	-1.0	-45.41	309.55	2.03	-43.38
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1=CC=CN=N1	REAL250004891969	0	28	-1.0	-53.01	266.36	-0.32	-53.33
CC1CC(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)C(C)O1	REAL250004891970	0	37	-1.0	-46.46	310.08	1.01	-45.45
COCC=CC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891971	0	31	-1.0	-50.19	284.77	-0.06	-50.25
N#CC1=CC(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)=CO1	REAL250004891972	0	28	-1.0	-43.98	279.01	1.10	-42.88
CC1=CON=C1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891973	0	29	-1.0	-53.89	271.19	0.48	-53.41
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891974	0	37	-1.0	-49.90	317.45	3.77	-46.13
CN1N=NC(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)=N1	REAL250004891975	0	28	-1.0	-51.38	269.15	-1.74	-53.12
CC1=NC=C(CC(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)O1	REAL250004891976	0	32	-1.0	-50.29	295.27	-1.13	-51.42
CC1=COC(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)=C1	REAL250004891977	0	30	-1.0	-51.71	279.80	1.26	-50.45
O=C(CC1CCNC1=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891978	0	34	-1.0	-61.77	296.84	-0.07	-61.84
CN1C(=O)NCC1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891979	0	33	-1.0	-49.03	293.77	-1.92	-50.95
CC1=C(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)NC=N1	REAL250004891980	0	30	-1.0	-48.92	274.61	0.63	-48.29
CCCC(CC)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891981	0	38	-1.0	-43.94	316.23	3.69	-40.25
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1C2(CC2)C12CC2	REAL250004891982	0	35	-1.0	-51.26	313.31	4.02	-47.24
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1CCC=CCC1	REAL250004891983	0	37	-1.0	-47.76	306.04	3.33	-44.43
C[C@@]1(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)CCC(=O)N1	REAL250004891984	0	34	-1.0	-47.22	298.98	-1.20	-48.42
O=C(C[C@@H]1C[C@H]1C1CC1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891985	0	37	-1.0	-47.87	322.36	4.09	-43.78
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891986	0	36	-1.0	-45.36	299.68	2.57	-42.79
O=C(COC1CC1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891987	0	31	-1.0	-50.33	282.77	1.42	-48.91
CC1COC(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)C1	REAL250004891988	0	34	-1.0	-51.23	294.40	1.47	-49.76
C=C1CCC(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)CC1	REAL250004891989	0	37	-1.0	-47.80	312.37	3.28	-44.52
CC(C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1)C1CCCO1	REAL250004891990	0	37	-1.0	-49.34	306.20	2.15	-47.19
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1(C2CC2)CCC1	REAL250004891991	0	37	-1.0	-49.51	307.90	3.51	-46.00
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1(C2CC2)CC1	REAL250004891992	0	34	-1.0	-49.15	292.10	3.28	-45.87
COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891993	0	33	-1.0	-58.37	300.70	2.16	-56.21
C[C@@H]1CC=CC[C@H]1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891994	0	37	-1.0	-49.05	310.05	3.23	-45.82
C#CCSCC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891995	0	29	-1.0	-49.23	288.14	2.13	-47.10
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1=NC=CC=N1	REAL250004891996	0	28	-1.0	-57.76	266.94	-0.03	-57.79
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1C2CCC(=O)C21	REAL250004891997	0	33	-1.0	-48.47	286.60	1.83	-46.64
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891998	0	37	-1.0	-47.60	323.49	1.80	-45.80
O=C(CC1=CON=C1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891999	0	29	-1.0	-46.73	272.82	0.67	-46.06
O=C(CCN1C=NN=N1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892000	0	31	-1.0	-45.40	288.78	0.43	-44.97
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)[C@]12C[C@H]1CCC2	REAL250004892001	0	34	-1.0	-51.10	293.72	2.85	-48.25
O=C(CC1CC=CCC1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892002	0	37	-1.0	-48.13	309.80	3.46	-44.67
CC1(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)C=CCC1	REAL250004892003	0	34	-1.0	-48.26	293.29	2.57	-45.69
CCCCC1(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)CC1	REAL250004892004	0	39	-1.0	-50.99	333.75	3.80	-47.19
CC1=CC(CC(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)=NO1	REAL250004892005	0	32	-1.0	-54.97	294.00	1.46	-53.51
CC1=NOC(CC(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)=C1	REAL250004892006	0	32	-1.0	-48.71	294.77	1.46	-47.25
C=CC(CC)CC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892007	0	36	-1.0	-46.33	307.71	2.84	-43.49
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892008	0	37	-1.0	-46.08	315.16	1.19	-44.89
CN1C(=O)CC[C@@H]1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892009	0	34	-1.0	-48.05	297.40	0.31	-47.74
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1=CC=C(F)O1	REAL250004892010	0	27	-1.0	-45.84	264.34	0.69	-45.15
CC1(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)CC=CC1	REAL250004892011	0	34	-1.0	-48.20	293.01	2.58	-45.62
CC(C)C1(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)COC1	REAL250004892012	0	37	-1.0	-49.96	305.49	0.57	-49.39
CN1C=C(CC(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)N=N1	REAL250004892013	0	32	-1.0	-60.12	293.88	-0.18	-60.30
C[C@@H](C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1)N1C=NN=N1	REAL250004892014	0	31	-1.0	-39.68	284.14	-0.06	-39.74
CNC(=O)CCC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892015	0	33	-1.0	-48.53	297.44	-1.40	-49.93
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004892016	0	35	-1.0	-49.14	299.88	1.13	-48.01
CC1(C)CC1CCC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892017	0	39	-1.0	-47.36	330.96	3.76	-43.60
COC1CCCC1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892018	0	37	-1.0	-53.76	313.19	1.37	-52.39
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1CC2CCCC21	REAL250004892019	0	37	-1.0	-48.93	302.40	3.30	-45.63
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1=CCCOCC1	REAL250004892020	0	35	-1.0	-49.51	298.39	1.21	-48.30
CC1(CCC(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)CC1	REAL250004892021	0	36	-1.0	-47.27	307.31	2.98	-44.29
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1CCC1F	REAL250004892022	0	30	-1.0	-52.41	268.52	1.67	-50.74
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892023	0	32	-1.0	-47.50	293.99	1.23	-46.27
COC1(CC(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)CC1	REAL250004892024	0	34	-1.0	-50.01	299.34	0.58	-49.43
CC1=NSC(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)=C1	REAL250004892025	0	29	-1.0	-45.76	283.21	0.81	-44.95
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)[C@@H]1C[C@H]1CF	REAL250004892026	0	30	-1.0	-49.33	276.33	1.87	-47.46
CC(C)(CF)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892027	0	32	-1.0	-42.93	283.26	1.57	-41.36
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1CC=CCO1	REAL250004892028	0	32	-1.0	-50.55	283.91	1.55	-49.00
O=C(CC1CC(F)C1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892029	0	33	-1.0	-46.25	292.31	2.44	-43.81
C=C(C)CCCC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892030	0	36	-1.0	-47.11	315.28	3.07	-44.04
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892031	0	28	-1.0	-43.78	269.37	1.49	-42.29
CN(C)C(=O)CCC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892032	0	36	-1.0	-48.59	315.22	0.56	-48.03
O=C(CCC[N+](=O)[O-])[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892033	0	31	-1.0	-49.21	288.43	1.46	-47.75
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892034	0	28	-1.0	-55.93	265.38	1.36	-54.57
C=C(C)CCC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892035	0	33	-1.0	-46.77	293.75	2.28	-44.49
CCC(C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1)C(C)C	REAL250004892036	0	38	-1.0	-47.52	307.66	3.17	-44.35
CC(=CC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1)C(C)C	REAL250004892037	0	36	-1.0	-49.07	305.39	2.84	-46.23
O=C(CCC1=CON=C1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892038	0	32	-1.0	-46.27	294.22	1.47	-44.80
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1C2CCOCC21	REAL250004892039	0	35	-1.0	-50.09	301.67	1.20	-48.89
CC(C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1)=C1CC1	REAL250004892040	0	31	-1.0	-50.65	282.75	2.61	-48.04
CCC1=C(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)OC=N1	REAL250004892041	0	32	-1.0	-49.18	292.06	-1.38	-50.56
CC1=C(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)N=CS1	REAL250004892042	0	29	-1.0	-53.62	278.24	0.29	-53.33
CC1(C)CC(C)(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)C1	REAL250004892043	0	39	-1.0	-50.00	320.24	3.00	-47.00
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1CC(F)C1	REAL250004892044	0	30	-1.0	-44.73	270.65	1.66	-43.07
CCC(F)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892045	0	29	-1.0	-46.08	265.80	1.09	-44.99
CC1CC(C)(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)C1	REAL250004892046	0	36	-1.0	-49.74	298.57	2.54	-47.20
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892047	0	34	-1.0	-56.76	302.59	1.91	-54.85
C#CC1(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)CCCC1	REAL250004892048	0	35	-1.0	-50.01	306.04	3.09	-46.92
CC1(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)CC(C#N)C1	REAL250004892049	0	34	-1.0	-45.90	299.62	2.19	-43.71
CN1N=CC=C1CC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892050	0	33	-1.0	-48.60	298.12	0.78	-47.82
CC1=C(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)CCO1	REAL250004892051	0	32	-1.0	-49.00	282.49	0.96	-48.04
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892052	0	34	-1.0	-52.63	299.65	3.57	-49.06
NC(=O)CCC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892053	0	30	-1.0	-48.14	275.51	-2.88	-51.02
CC1CC(=O)NC1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892054	0	34	-1.0	-48.21	298.47	-1.29	-49.50
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1CC1F	REAL250004892055	0	27	-1.0	-52.54	254.57	1.13	-51.41
O=C(CN1N=CN=N1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892056	0	28	-1.0	-48.42	268.18	-0.55	-48.97
CC(C)=CCCC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892057	0	36	-1.0	-47.23	311.51	3.05	-44.18
CC1(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)CCC(=O)C1	REAL250004892058	0	35	-1.0	-52.29	302.55	1.80	-50.49
CCCC(CC)CC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892059	0	41	-1.0	-47.90	333.81	3.69	-44.21
O=C(C=CC1CC1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892060	0	31	-1.0	-49.50	283.40	2.48	-47.02
O=C(C[C@H]1COC(=O)N1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892061	0	32	-1.0	-48.64	289.57	-2.39	-51.03
CN1N=C(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)C=C1F	REAL250004892062	0	30	-1.0	-50.28	285.81	0.27	-50.01
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C(F)CC1CC1	REAL250004892063	0	33	-1.0	-46.17	297.71	2.65	-43.52
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1COC(=O)N1	REAL250004892064	0	29	-1.0	-46.54	270.24	-3.12	-49.66
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)[C@H]1COC(=O)N1	REAL250004892065	0	29	-1.0	-46.53	270.24	-3.11	-49.64
CCC(CC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1)C1CC1	REAL250004892066	0	39	-1.0	-47.17	323.53	3.68	-43.49
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892067	0	34	-1.0	-50.47	299.20	3.19	-47.28
O=C(CCOC1CC1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892068	0	34	-1.0	-45.41	303.73	1.10	-44.31
N#C[C@@]1(O)C[C@H](C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)C1	REAL250004892069	0	32	-1.0	-46.10	295.87	-1.54	-47.64
CC1(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)CC(F)C1	REAL250004892070	0	33	-1.0	-45.89	287.66	2.14	-43.75
CC1CCC(C)(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)C1	REAL250004892071	0	39	-1.0	-49.68	321.22	3.30	-46.38
CCSC(C)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892072	0	33	-1.0	-49.42	300.81	2.18	-47.24
CCC1(C)CC(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)C1	REAL250004892073	0	39	-1.0	-49.06	322.06	3.31	-45.75
CC(CC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1)C(F)F	REAL250004892074	0	32	-1.0	-45.12	287.00	1.88	-43.24
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892075	0	30	-1.0	-49.14	269.73	1.74	-47.40
CC1=C(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)C=NS1	REAL250004892076	0	29	-1.0	-44.42	278.61	1.08	-43.34
CCN1C=NC(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)=N1	REAL250004892077	0	32	-1.0	-60.95	295.65	1.80	-59.15
CC(C)CC(F)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892078	0	35	-1.0	-46.23	304.50	2.37	-43.86
C=C(Cl)CCC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892079	0	30	-1.0	-45.30	289.16	2.14	-43.16
CC(CC1CCC1)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892080	0	39	-1.0	-48.16	321.98	3.55	-44.61
O=C(CCCC1CCC1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892081	0	39	-1.0	-47.35	329.06	3.91	-43.44
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)C1	REAL250004892082	0	39	0.0	-42.58	312.74	2.81	-39.77
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)C1	REAL250004892082	1	39	0.0	-53.74	318.97	2.61	-51.13
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892083	0	39	-1.0	-45.70	320.18	3.27	-42.43
CCC(CC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1)OC	REAL250004892084	0	36	-1.0	-48.53	306.53	1.56	-46.97
CC1(C)C(=O)CC1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892085	0	35	-1.0	-43.21	305.74	1.64	-41.57
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892086	0	36	-1.0	-49.45	310.20	3.06	-46.39
CC12CC(C(=O)[N-]S(=O)(=O)NC3=CC=CC=C3)(C1)CO2	REAL250004892087	0	35	-1.0	-46.97	303.80	0.72	-46.25
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C12CC(C1)CO2	REAL250004892088	0	32	-1.0	-51.52	281.98	0.23	-51.29
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)[C@@H]1CC=CCC1	REAL250004892089	0	34	-1.0	-47.82	291.85	2.72	-45.10
O=C(CC1CC(=O)C1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892090	0	32	-1.0	-48.02	288.47	1.43	-46.59
CC(C)C1CC(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)C1	REAL250004892091	0	39	-1.0	-48.89	326.34	3.53	-45.36
O=C(CC1=CN=CN=C1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892092	0	31	-1.0	-46.52	287.48	1.28	-45.24
CC(C)(CC#N)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892093	0	33	-1.0	-41.06	295.30	1.68	-39.38
CC12CC(C(=O)[N-]S(=O)(=O)NC3=CC=CC=C3)(C1)OC2	REAL250004892094	0	35	-1.0	-51.17	303.76	0.76	-50.41
CC1(F)CC(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)C1	REAL250004892095	0	33	-1.0	-45.44	292.01	2.26	-43.18
CCSCC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892096	0	30	-1.0	-48.33	282.36	1.61	-46.72
CC1CCC(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)O1	REAL250004892097	0	34	-1.0	-51.74	295.24	1.67	-50.07
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C12CCC(CO1)C2	REAL250004892098	0	35	-1.0	-51.95	298.20	0.80	-51.15
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1CC2(CC2F)C1	REAL250004892099	0	34	-1.0	-48.50	303.30	3.02	-45.48
CC1(C)CC1(C#N)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892100	0	34	-1.0	-45.62	303.71	2.48	-43.14
O=C(C[C@@H]1CC=CCC1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892101	0	37	-1.0	-48.09	309.69	3.47	-44.62
CC1=CCC(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)CC1	REAL250004892102	0	37	-1.0	-48.01	312.71	3.34	-44.67
CC[C@H](CC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1)C(C)C	REAL250004892103	0	41	-1.0	-47.62	321.29	3.20	-44.42
O=C(CC12CC(C1)C2)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892104	0	34	-1.0	-48.78	291.45	3.00	-45.78
O=C(C=CC1CCCO1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892105	0	35	-1.0	-50.96	308.00	1.16	-49.80
CCC=CC=CC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892106	0	34	-1.0	-49.54	307.68	3.09	-46.45
O=C(CC1CC=CC1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892107	0	34	-1.0	-48.04	293.88	2.81	-45.23
O=C(CCCCCF)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892108	0	35	-1.0	-48.16	308.92	2.75	-45.41
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1CC(=O)CO1	REAL250004892109	0	30	-1.0	-46.99	276.93	-0.07	-47.06
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892110	0	31	-1.0	-49.35	288.71	-0.31	-49.66
CN1N=NC=C1CC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892111	0	32	-1.0	-48.74	292.24	-0.41	-49.15
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)[C@]12C[C@H]1[C@H](F)C2	REAL250004892112	0	31	-1.0	-51.86	283.39	2.35	-49.51
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1=NC=C(F)C=N1	REAL250004892113	0	28	-1.0	-50.56	273.37	0.04	-50.52
CC1=NN(CC(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)N=N1	REAL250004892114	0	31	-1.0	-49.53	290.14	-0.69	-50.22
O=C(CC1CC2CC2C1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892115	0	37	-1.0	-48.07	311.37	3.67	-44.40
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1=CCCOC1	REAL250004892116	0	32	-1.0	-49.24	282.54	0.49	-48.75
C=CC1(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)CCC1	REAL250004892117	0	34	-1.0	-50.17	292.88	2.87	-47.30
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C12CCC(C1)OC2	REAL250004892118	0	35	-1.0	-47.58	297.90	0.69	-46.89
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)NC3=CC=CC=C3)C[C@H]12	REAL250004892119	0	34	-1.0	-50.50	296.45	2.87	-47.63
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1COC(=O)O1	REAL250004892120	0	28	-1.0	-48.00	266.46	0.72	-47.28
CC(C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1)C1CCOC1	REAL250004892121	0	37	-1.0	-45.76	310.44	0.93	-44.83
CO[C@H](C)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892122	0	30	-1.0	-49.68	270.79	0.37	-49.31
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004892123	0	34	-1.0	-49.76	286.81	2.73	-47.03
CC1=CC=NC(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)=C1	REAL250004892124	0	32	-1.0	-55.06	292.82	1.44	-53.62
CC1CCOC1CC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892125	0	37	-1.0	-52.86	308.29	1.72	-51.14
CC1=CC(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)=NN1C	REAL250004892126	0	33	-1.0	-58.92	298.65	0.81	-58.11
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)NC3=CC=CC=C3)C[C@@H]12	REAL250004892127	0	35	-1.0	-54.10	310.17	1.24	-52.86
CC1(CC(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)CCCO1	REAL250004892128	0	37	-1.0	-52.07	308.99	2.07	-50.00
O=C(CC1CC2(CC2)C1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892129	0	37	-1.0	-48.11	318.12	3.74	-44.37
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892130	0	41	-1.0	-47.97	333.38	3.50	-44.47
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)[C@@H]1CC1(F)F	REAL250004892131	0	27	-1.0	-47.31	259.82	1.27	-46.04
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)[C@H]1CC1(F)F	REAL250004892132	0	27	-1.0	-47.15	259.84	1.27	-45.88
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)NC3=CC=CC=C3)C[C@@H]12	REAL250004892133	0	34	-1.0	-51.06	297.82	2.91	-48.15
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)[C@@H]1CCC(=O)O1	REAL250004892134	0	30	-1.0	-53.87	276.19	1.56	-52.31
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C(F)C1CCC1	REAL250004892135	0	33	-1.0	-46.53	288.54	2.33	-44.20
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C12CC(C1)OC2	REAL250004892136	0	32	-1.0	-46.80	282.06	0.08	-46.72
C[C@H]1C(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)[C@H]1C	REAL250004892137	0	33	-1.0	-47.96	278.02	2.28	-45.68
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892138	0	34	-1.0	-50.26	289.74	0.14	-50.12
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)[C@@H]1C[C@@H]1C(F)F	REAL250004892139	0	30	-1.0	-53.99	271.51	2.00	-51.99
N#CC1(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)CC(=O)C1	REAL250004892140	0	30	-1.0	-41.30	286.69	0.81	-40.49
CC(C)(C#N)CCC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892141	0	36	-1.0	-48.88	313.85	2.35	-46.53
O=C(CC1CCC(=O)C1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892142	0	35	-1.0	-50.79	304.42	2.02	-48.77
CC1(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)C=CCCC1	REAL250004892143	0	37	-1.0	-49.39	308.01	3.12	-46.27
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1(C2CCC2)CC1	REAL250004892144	0	37	-1.0	-51.06	310.24	3.59	-47.47
CC(C)(F)CCC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892145	0	35	-1.0	-46.91	303.37	2.37	-44.54
O=C(CN1C=NC=N1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892146	0	29	-1.0	-52.54	272.82	2.15	-50.39
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)C1	REAL250004892147	0	39	0.0	-56.04	323.15	2.74	-53.30
C#CCOCC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892148	0	29	-1.0	-51.24	278.19	1.17	-50.07
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892149	0	29	-1.0	-50.47	271.27	2.22	-48.25
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)[C@H]1CC(=O)N1	REAL250004892150	0	28	-1.0	-46.86	262.31	-3.36	-50.22
O=C([N-]S(=O)(=O)NC1=CC=CC=C1)C1C2C3CC1CC32	REAL250004892151	0	35	-1.0	-50.73	295.42	3.22	-47.51
O=C(C=CC1CCC1)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004892152	0	34	-1.0	-49.46	299.83	3.00	-46.46
CC1=CC(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)=CN1C	REAL250004892153	0	34	-1.0	-58.39	303.82	2.67	-55.72
CC1=NC=C(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)O1	REAL250004892154	0	29	-1.0	-48.99	274.59	-1.97	-50.96
O=C([N-]S(=O)(=O)NC1=CC=C(Cl)C=C1)C1CC1	REAL250004892155	0	27	-1.0	-44.96	265.07	1.59	-43.37
CC(C)CC(=O)[N-]S(=O)(=O)NC1=CC=C(Cl)C=C1	REAL250004892156	0	32	-1.0	-43.29	292.79	2.18	-41.11
O=C([N-]S(=O)(=O)NC1=CC=C(Cl)C=C1)C1CCC1	REAL250004892157	0	30	-1.0	-44.91	281.30	2.09	-42.82
CCOCC(=O)[N-]S(=O)(=O)NC1=CC=C(Cl)C=C1	REAL250004892158	0	30	-1.0	-46.01	289.14	1.15	-44.86
CC(C)=CC(=O)[N-]S(=O)(=O)NC1=CC=C(Cl)C=C1	REAL250004892159	0	30	-1.0	-45.54	284.06	2.12	-43.42
CC1CC1C(=O)[N-]S(=O)(=O)NC1=CC=C(Cl)C=C1	REAL250004892160	0	30	-1.0	-45.46	286.48	2.26	-43.20
CSCC(=O)[N-]S(=O)(=O)NC1=CC=C(Cl)C=C1	REAL250004892161	0	27	-1.0	-44.57	277.63	1.24	-43.33
CCC(C)C(=O)[N-]S(=O)(=O)NC1=CC=C(Cl)C=C1	REAL250004892162	0	32	-1.0	-44.17	293.24	2.11	-42.06
CC(C)(C)C(=O)[N-]S(=O)(=O)NC1=CC=C(Cl)C=C1	REAL250004892163	0	32	-1.0	-44.41	295.00	2.00	-42.41
CC(C)C(=O)[N-]S(=O)(=O)NC1=CC=C(Cl)C=C1	REAL250004892164	0	29	-1.0	-43.66	275.11	1.47	-42.19
CCCCC(=O)[N-]S(=O)(=O)NC1=CC=C(Cl)C=C1	REAL250004892165	0	32	-1.0	-43.57	297.56	2.35	-41.22
CCCC(=O)[N-]S(=O)(=O)NC1=CC=C(Cl)C=C1	REAL250004892166	0	29	-1.0	-43.42	276.06	1.57	-41.85
O=C(CC1CC1)[N-]S(=O)(=O)NC1=CC=C(Cl)C=C1	REAL250004892167	0	30	-1.0	-43.99	285.48	2.35	-41.64
COC(C)C(=O)[N-]S(=O)(=O)NC1=CC=C(Cl)C=C1	REAL250004892168	0	30	-1.0	-46.21	287.51	0.89	-45.32
COC(C)C(=O)[N-]S(=O)(=O)NC1=CC=C(Cl)C=C1	REAL250004892169	0	30	-1.0	-46.21	287.51	0.89	-45.32
C=CCCC(=O)[N-]S(=O)(=O)NC1=CC=C(Cl)C=C1	REAL250004892170	0	30	-1.0	-43.22	288.88	2.13	-41.09
CCC=CC(=O)[N-]S(=O)(=O)NC1=CC=C(Cl)C=C1	REAL250004892171	0	30	-1.0	-45.66	289.24	2.19	-43.47
CC=C(C)C(=O)[N-]S(=O)(=O)NC1=CC=C(Cl)C=C1	REAL250004892172	0	30	-1.0	-46.61	285.00	2.19	-44.42
CC1(C(=O)[N-]S(=O)(=O)NC2=CC=C(Cl)C=C2)CC1	REAL250004892173	0	30	-1.0	-45.43	284.13	2.24	-43.19
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)NC1=CC=C(Cl)C=C1	REAL250004892174	0	30	-1.0	-45.44	286.48	2.26	-43.18
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)NC1=CC=C(Cl)C=C1	REAL250004892175	0	30	-1.0	-45.48	286.48	2.26	-43.22
CCC(=O)[N-]S(=O)(=O)NC1=CC=C(Cl)C=C1	REAL250004892176	0	26	-1.0	-43.22	254.57	0.81	-42.41
O=C([N-]S(=O)(=O)NC1=CC=C(Cl)C=C1)C1(F)CC1	REAL250004892177	0	27	-1.0	-43.38	271.77	1.64	-41.74
CC(CF)C(=O)[N-]S(=O)(=O)NC1=CC=C(Cl)C=C1	REAL250004892178	0	29	-1.0	-39.40	281.09	1.59	-37.81
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)NC1=CC=C(Cl)C=C1	REAL250004892179	0	28	-1.0	-40.45	286.08	2.01	-38.44
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)NC1=CC=C(Cl)C=C1	REAL250004892180	0	28	-1.0	-52.44	282.08	1.89	-50.55
CCC(F)C(=O)[N-]S(=O)(=O)NC1=CC=C(Cl)C=C1	REAL250004892181	0	29	-1.0	-42.60	282.53	1.61	-40.99
O=C([N-]S(=O)(=O)NC1=CC=C(Cl)C=C1)C1CC1F	REAL250004892182	0	27	-1.0	-48.91	271.31	1.65	-47.26
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)NC1=CC=C(Cl)C=C1	REAL250004892183	0	30	-1.0	-45.44	286.48	2.26	-43.18
CO[C@H](C)C(=O)[N-]S(=O)(=O)NC1=CC=C(Cl)C=C1	REAL250004892184	0	30	-1.0	-46.23	287.53	0.89	-45.34
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)NC1=CC=C(Cl)C=C1	REAL250004892185	0	29	-1.0	-46.92	287.97	2.75	-44.17
O=C([N-]S(=O)(=O)NC1=CC=C(F)C=C1)C1=CC=CN=C1	REAL250004892186	0	29	-1.0	-45.28	276.88	0.98	-44.30
O=C([N-]S(=O)(=O)NC1=CC=C(F)C=C1)C1=CC=CO1	REAL250004892187	0	27	-1.0	-47.72	264.33	0.64	-47.08
O=C([N-]S(=O)(=O)NC1=CC=C(F)C=C1)C1CC1	REAL250004892188	0	27	-1.0	-44.89	254.76	1.14	-43.75
O=C([N-]S(=O)(=O)NC1=CC=C(F)C=C1)C1=CC=CC=C1	REAL250004892189	0	30	-1.0	-48.02	281.92	2.75	-45.27
CC(C)CC(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892190	0	32	-1.0	-43.18	282.48	1.72	-41.46
CCCCCC(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892191	0	35	-1.0	-43.44	308.75	2.68	-40.76
CC1=C(C(=O)[N-]S(=O)(=O)NC2=CC=C(F)C=C2)C=CO1	REAL250004892192	0	30	-1.0	-46.74	282.62	1.44	-45.30
O=C(CC1C=CCC1)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892193	0	34	-1.0	-45.42	299.64	2.89	-42.53
O=C([N-]S(=O)(=O)NC1=CC=C(F)C=C1)C1=COC=C1	REAL250004892194	0	27	-1.0	-47.96	264.65	0.64	-47.32
O=C([N-]S(=O)(=O)NC1=CC=C(F)C=C1)C1CCC1	REAL250004892195	0	30	-1.0	-44.77	270.99	1.64	-43.13
O=C([N-]S(=O)(=O)NC1=CC=C(F)C=C1)C1CCCC1	REAL250004892196	0	33	-1.0	-44.57	288.05	2.23	-42.34
CC(C)(C)CC(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892197	0	35	-1.0	-42.14	297.45	2.24	-39.90
CCOCC(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892198	0	30	-1.0	-45.98	278.83	0.70	-45.28
CC(C)=CC(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892199	0	30	-1.0	-45.48	273.58	1.67	-43.81
CC(C)CCC(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892200	0	35	-1.0	-43.56	304.82	2.42	-41.14
CN1C=C(C(=O)[N-]S(=O)(=O)NC2=CC=C(F)C=C2)C=N1	REAL250004892201	0	30	-1.0	-47.00	286.32	0.42	-46.58
O=C([N-]S(=O)(=O)NC1=CC=C(F)C=C1)C1CC=CCC1	REAL250004892202	0	34	-1.0	-44.14	298.28	2.78	-41.36
CN1C=CC=C1C(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892203	0	31	-1.0	-48.04	283.59	2.93	-45.11
CSC(C)C(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892204	0	30	-1.0	-45.58	285.87	1.36	-44.22
COCCCC(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892205	0	33	-1.0	-45.15	299.43	0.19	-44.96
CCOC(C)C(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892206	0	33	-1.0	-46.50	299.06	1.39	-45.11
CC1=CNC=C1C(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892207	0	31	-1.0	-52.41	287.23	1.22	-51.19
CC1CC1C(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892208	0	30	-1.0	-45.36	276.17	1.81	-43.55
CCC(CC)C(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892209	0	35	-1.0	-43.45	299.06	2.89	-40.56
CC1=CC=C(C(=O)[N-]S(=O)(=O)NC2=CC=C(F)C=C2)O1	REAL250004892210	0	30	-1.0	-48.33	286.21	1.47	-46.86
CC1=C(C(=O)[N-]S(=O)(=O)NC2=CC=C(F)C=C2)OC=C1	REAL250004892211	0	30	-1.0	-48.01	282.22	1.32	-46.69
CSCC(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892212	0	27	-1.0	-44.57	267.32	0.78	-43.79
CCC(C)C(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892213	0	32	-1.0	-43.99	282.93	1.65	-42.34
CSCCC(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892214	0	30	-1.0	-41.59	288.99	1.59	-40.00
CC(C)(C)C(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892215	0	32	-1.0	-44.29	284.69	1.55	-42.74
CC(C)C(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892216	0	29	-1.0	-43.68	264.80	1.02	-42.66
CCCCC(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892217	0	32	-1.0	-43.47	287.25	1.90	-41.57
CCCC(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892218	0	29	-1.0	-43.46	265.76	1.12	-42.34
O=C(CC1CC1)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892219	0	30	-1.0	-43.84	275.17	1.89	-41.95
CC(=CC(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1)C1CC1	REAL250004892220	0	34	-1.0	-45.44	301.87	3.11	-42.33
O=C(C=C1CCCC1)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892221	0	34	-1.0	-46.95	299.67	2.96	-43.99
COC(C)C(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892222	0	30	-1.0	-46.10	277.20	0.44	-45.66
COC(C)C(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892223	0	30	-1.0	-46.10	277.20	0.44	-45.66
CC(C)OCC(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892224	0	33	-1.0	-46.24	299.11	1.44	-44.80
CCCOCC(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892225	0	33	-1.0	-45.88	300.33	1.50	-44.38
CCC(OC)C(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892226	0	33	-1.0	-45.00	298.21	1.31	-43.69
CN1N=CC=C1C(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892227	0	30	-1.0	-42.91	278.14	0.79	-42.12
CCC(C)(C)C(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892228	0	35	-1.0	-45.03	298.91	2.04	-42.99
COC(C)CC(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892229	0	33	-1.0	-45.39	297.07	0.98	-44.41
CCC=C(C)C(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892230	0	33	-1.0	-46.34	294.65	2.48	-43.86
CC1=C(C(=O)[N-]S(=O)(=O)NC2=CC=C(F)C=C2)N=CO1	REAL250004892231	0	29	-1.0	-48.86	278.74	-1.99	-50.85
O=C([N-]S(=O)(=O)NC1=CC=C(F)C=C1)C1=COC=N1	REAL250004892232	0	26	-1.0	-48.81	259.17	-2.84	-51.65
COCC(C)C(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892233	0	33	-1.0	-41.92	297.64	0.11	-41.81
C=CCOCC(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892234	0	31	-1.0	-46.25	291.74	1.27	-44.98
C=CCCC(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892235	0	30	-1.0	-43.12	278.57	1.68	-41.44
O=C(CCC1CC1)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892236	0	33	-1.0	-43.49	297.39	2.69	-40.80
CC(C)C(C)C(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892237	0	35	-1.0	-43.53	298.83	2.21	-41.32
COC(C)(C)C(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892238	0	33	-1.0	-47.38	290.70	0.88	-46.50
CCCC(C)C(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892239	0	35	-1.0	-44.24	304.43	2.41	-41.83
O=C([N-]S(=O)(=O)NC1=CC=C(F)C=C1)C1CC=CC1	REAL250004892240	0	31	-1.0	-44.13	279.77	2.13	-42.00
O=C(CC1CCC1)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892241	0	33	-1.0	-44.17	292.19	2.42	-41.75
CCC=CC(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892242	0	30	-1.0	-45.55	278.93	1.73	-43.82
CCC1(C(=O)[N-]S(=O)(=O)NC2=CC=C(F)C=C2)CC1	REAL250004892243	0	33	-1.0	-46.09	295.49	2.66	-43.43
O=C([N-]S(=O)(=O)NC1=CC=C(F)C=C1)C1=COCC1	REAL250004892244	0	29	-1.0	-45.81	272.04	0.23	-45.58
CC(C(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1)C1CC1	REAL250004892245	0	33	-1.0	-44.59	294.09	2.45	-42.14
CCOCCC(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892246	0	33	-1.0	-41.85	299.78	0.39	-41.46
CC1(C(=O)[N-]S(=O)(=O)NC2=CC=C(F)C=C2)CCC1	REAL250004892247	0	33	-1.0	-45.58	289.26	2.17	-43.41
C=CCCCC(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892248	0	33	-1.0	-43.49	300.07	2.46	-41.03
O=C([N-]S(=O)(=O)NC1=CC=C(F)C=C1)C1=CCCC1	REAL250004892249	0	31	-1.0	-46.99	282.33	2.25	-44.74
CN1C=CC(C(=O)[N-]S(=O)(=O)NC2=CC=C(F)C=C2)=C1	REAL250004892250	0	31	-1.0	-52.44	291.09	2.25	-50.19
O=C(C=C1CCC1)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892251	0	31	-1.0	-46.93	283.41	2.36	-44.57
CC=C(C)C(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892252	0	30	-1.0	-46.46	274.69	1.73	-44.73
O=C([N-]S(=O)(=O)NC1=CC=C(F)C=C1)C1CC12CCC2	REAL250004892253	0	34	-1.0	-45.96	302.11	3.08	-42.88
CC1CC(C(=O)[N-]S(=O)(=O)NC2=CC=C(F)C=C2)C1	REAL250004892254	0	33	-1.0	-44.95	292.00	2.29	-42.66
CC1(C(=O)[N-]S(=O)(=O)NC2=CC=C(F)C=C2)CC1	REAL250004892255	0	30	-1.0	-45.27	273.82	1.78	-43.49
CSC=CC(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892256	0	28	-1.0	-44.58	279.91	1.28	-43.30
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892257	0	33	-1.0	-44.81	291.38	2.35	-42.46
O=C(CC1=CC=CO1)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892258	0	30	-1.0	-45.76	285.04	1.47	-44.29
CC1=C(C(=O)[N-]S(=O)(=O)NC2=CC=C(F)C=C2)CCC1	REAL250004892259	0	34	-1.0	-47.21	300.56	2.96	-44.25
CC1(C)CC1C(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892260	0	33	-1.0	-44.81	291.38	2.35	-42.46
CC1(C(=O)[N-]S(=O)(=O)NC2=CC=C(F)C=C2)COC1	REAL250004892261	0	31	-1.0	-41.51	281.52	-0.52	-42.03
C#CCCCCC(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892262	0	34	-1.0	-43.57	314.53	3.20	-40.37
CC1=C(C(=O)[N-]S(=O)(=O)NC2=CC=C(F)C=C2)OC=N1	REAL250004892263	0	29	-1.0	-45.33	277.00	-2.04	-47.37
O=C([N-]S(=O)(=O)NC1=CC=C(F)C=C1)C1=CN=CN=C1	REAL250004892264	0	28	-1.0	-40.75	271.82	0.76	-39.99
CC#CCCCC(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892265	0	34	-1.0	-46.01	314.86	3.38	-42.63
O=C([N-]S(=O)(=O)NC1=CC=C(F)C=C1)C1C=CCCC1	REAL250004892266	0	34	-1.0	-44.77	297.92	2.79	-41.98
CC(=O)NCC(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892267	0	30	-1.0	-42.13	282.94	-1.96	-44.09
C#CCCCC(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892268	0	31	-1.0	-45.04	293.03	2.42	-42.62
CC1(CC(=O)[N-]S(=O)(=O)NC2=CC=C(F)C=C2)CC1	REAL250004892269	0	33	-1.0	-43.67	295.21	2.40	-41.27
CCC(C)CC(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892270	0	35	-1.0	-43.26	300.71	2.39	-40.87
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892271	0	30	-1.0	-45.36	276.17	1.81	-43.55
CC1=CC(C(=O)[N-]S(=O)(=O)NC2=CC=C(F)C=C2)=CO1	REAL250004892272	0	30	-1.0	-48.05	286.56	1.47	-46.58
O=C(CC1=NNC=C1)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892273	0	30	-1.0	-51.11	283.35	-0.21	-51.32
CC(C)C(F)C(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892274	0	32	-1.0	-41.77	286.74	1.76	-40.01
O=C(CC1=COC=C1)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892275	0	30	-1.0	-45.14	285.03	1.30	-43.84
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892276	0	30	-1.0	-45.36	276.17	1.81	-43.55
O=C([N-]S(=O)(=O)NC1=CC=C(F)C=C1)C1=CC=NC=N1	REAL250004892277	0	28	-1.0	-45.20	272.71	0.66	-44.54
O=C([N-]S(=O)(=O)NC1=CC=C(F)C=C1)C1(F)CCC1	REAL250004892278	0	30	-1.0	-43.48	277.43	1.68	-41.80
CN1N=NC=C1C(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892279	0	29	-1.0	-40.27	276.96	-1.03	-41.30
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892280	0	33	-1.0	-36.71	296.74	1.86	-34.85
O=C(CCC(F)F)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892281	0	29	-1.0	-42.87	278.42	1.39	-41.48
CC=C(CC)C(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892282	0	33	-1.0	-44.64	292.76	2.53	-42.11
O=C(COC(F)F)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892283	0	27	-1.0	-44.24	268.58	0.09	-44.15
CN1N=CC(C(=O)[N-]S(=O)(=O)NC2=CC=C(F)C=C2)=N1	REAL250004892284	0	29	-1.0	-46.50	280.62	-1.23	-47.73
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892285	0	33	-1.0	-45.51	297.57	2.57	-42.94
O=C([N-]S(=O)(=O)NC1=CC=C(F)C=C1)C1CC1(F)F	REAL250004892286	0	27	-1.0	-43.45	267.79	1.29	-42.16
CCC(C)=CC(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892287	0	33	-1.0	-45.23	295.27	2.44	-42.79
C=CC(C)(C)C(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892288	0	33	-1.0	-44.06	293.45	1.95	-42.11
O=C([N-]S(=O)(=O)NC1=CC=C(F)C=C1)[C@H]1C[C@@H]1C1CC1	REAL250004892289	0	34	-1.0	-45.69	308.50	3.38	-42.31
CCC1CC1C(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892290	0	33	-1.0	-45.47	297.58	2.57	-42.90
N#CCCCC(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892291	0	30	-1.0	-47.45	286.61	1.64	-45.81
N#CC1(CC(=O)[N-]S(=O)(=O)NC2=CC=C(F)C=C2)CC1	REAL250004892292	0	31	-1.0	-51.75	292.26	1.98	-49.77
CN1C=CC(C(=O)[N-]S(=O)(=O)NC2=CC=C(F)C=C2)=N1	REAL250004892293	0	30	-1.0	-54.21	285.73	0.41	-53.80
CC1CC1CC(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892294	0	33	-1.0	-44.10	296.60	2.57	-41.53
CN1C=C(C(=O)[N-]S(=O)(=O)NC2=CC=C(F)C=C2)N=N1	REAL250004892295	0	29	-1.0	-49.23	281.23	-1.07	-50.30
CN1C=NC=C1C(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892296	0	30	-1.0	-40.75	279.84	2.76	-37.99
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892297	0	34	-1.0	-43.33	308.15	2.63	-40.70
O=C([N-]S(=O)(=O)NC1=CC=C(F)C=C1)C1CC12CC2	REAL250004892298	0	31	-1.0	-45.77	287.24	2.61	-43.16
CC1(C(=O)[N-]S(=O)(=O)NC2=CC=C(F)C=C2)CC1F	REAL250004892299	0	30	-1.0	-41.21	280.70	1.88	-39.33
O=C([N-]S(=O)(=O)NC1=CC=C(F)C=C1)C1(F)CC1	REAL250004892300	0	27	-1.0	-43.38	261.46	1.19	-42.19
COC1(C(=O)[N-]S(=O)(=O)NC2=CC=C(F)C=C2)CC1	REAL250004892301	0	31	-1.0	-43.49	284.89	0.36	-43.13
N#CCCCCC(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892302	0	33	-1.0	-44.57	308.11	2.42	-42.15
O=C([N-]S(=O)(=O)NC1=CC=C(F)C=C1)C1(CF)CC1	REAL250004892303	0	30	-1.0	-47.94	278.68	2.21	-45.73
O=C([N-]S(=O)(=O)NC1=CC=C(F)C=C1)C1CC2CC2C1	REAL250004892304	0	34	-1.0	-44.81	298.52	2.97	-41.84
CCCC=CC(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892305	0	33	-1.0	-45.35	300.43	2.51	-42.84
CC1=COC=C1C(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892306	0	30	-1.0	-47.79	283.47	1.32	-46.47
CC(CF)C(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892307	0	29	-1.0	-39.50	270.78	1.14	-38.36
O=C([N-]S(=O)(=O)NC1=CC=C(F)C=C1)[C@H]1C[C@H]2C[C@H]2C1	REAL250004892308	0	34	-1.0	-44.76	298.73	2.97	-41.79
O=C([N-]S(=O)(=O)NC1=CC=C(F)C=C1)C1CC2(CC2)C1	REAL250004892309	0	34	-1.0	-44.60	303.33	3.03	-41.57
CC1=NOC=C1C(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892310	0	29	-1.0	-42.12	278.39	0.70	-41.42
O=C([N-]S(=O)(=O)NC1=CC=C(F)C=C1)C1=CC=CN=N1	REAL250004892311	0	28	-1.0	-49.29	272.79	-0.25	-49.54
COCC=CC(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892312	0	31	-1.0	-46.55	291.20	0.01	-46.54
CC1=CON=C1C(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892313	0	29	-1.0	-50.03	277.59	0.56	-49.47
CC1=COC(C(=O)[N-]S(=O)(=O)NC2=CC=C(F)C=C2)=C1	REAL250004892314	0	30	-1.0	-47.92	286.19	1.34	-46.58
CC1=C(C(=O)[N-]S(=O)(=O)NC2=CC=C(F)C=C2)NC=N1	REAL250004892315	0	30	-1.0	-45.60	281.04	0.70	-44.90
O=C(COC1CC1)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892316	0	31	-1.0	-46.85	289.22	1.48	-45.37
O=C([N-]S(=O)(=O)NC1=CC=C(F)C=C1)C1(C2CC2)CC1	REAL250004892317	0	34	-1.0	-45.43	298.54	3.33	-42.10
O=C([N-]S(=O)(=O)NC1=CC=C(F)C=C1)C1=NC=CC=N1	REAL250004892318	0	28	-1.0	-53.93	273.34	0.04	-53.89
O=C(CC1=CON=C1)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892319	0	29	-1.0	-43.50	279.27	0.74	-42.76
O=C([N-]S(=O)(=O)NC1=CC=C(F)C=C1)[C@]12C[C@H]1CCC2	REAL250004892320	0	34	-1.0	-47.17	300.13	2.92	-44.25
CC1(C(=O)[N-]S(=O)(=O)NC2=CC=C(F)C=C2)C=CCC1	REAL250004892321	0	34	-1.0	-45.32	299.67	2.66	-42.66
CC1(C(=O)[N-]S(=O)(=O)NC2=CC=C(F)C=C2)CC=CC1	REAL250004892322	0	34	-1.0	-44.55	299.44	2.65	-41.90
O=C([N-]S(=O)(=O)NC1=CC=C(F)C=C1)C1CCC1F	REAL250004892323	0	30	-1.0	-44.07	277.64	1.73	-42.34
O=C([N-]S(=O)(=O)NC1=CC=C(F)C=C1)[C@@H]1C[C@H]1CF	REAL250004892324	0	30	-1.0	-47.46	282.82	1.95	-45.51
CC(C)(CF)C(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892325	0	32	-1.0	-39.62	289.69	1.63	-37.99
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892326	0	28	-1.0	-40.46	275.77	1.56	-38.90
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892327	0	28	-1.0	-52.36	271.77	1.44	-50.92
C=C(C)CCC(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892328	0	33	-1.0	-43.20	300.18	2.34	-40.86
CC(C(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1)=C1CC1	REAL250004892329	0	31	-1.0	-46.95	289.17	2.68	-44.27
O=C([N-]S(=O)(=O)NC1=CC=C(F)C=C1)C1CC(F)C1	REAL250004892330	0	30	-1.0	-42.08	277.62	1.74	-40.34
CCC(F)C(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892331	0	29	-1.0	-42.58	272.23	1.16	-41.42
NC(=O)CCC(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892332	0	30	-1.0	-44.69	281.94	-2.82	-47.51
O=C([N-]S(=O)(=O)NC1=CC=C(F)C=C1)C1CC1F	REAL250004892333	0	27	-1.0	-48.90	261.00	1.20	-47.70
O=C(C=CC1CC1)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892334	0	31	-1.0	-45.79	289.84	2.54	-43.25
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892335	0	34	-1.0	-46.68	305.63	3.26	-43.42
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892336	0	30	-1.0	-45.36	276.17	1.81	-43.55
O=C([N-]S(=O)(=O)NC1=CC=C(F)C=C1)[C@@H]1CC=CCC1	REAL250004892337	0	34	-1.0	-44.16	298.26	2.79	-41.37
CC(C)(CC#N)C(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892338	0	33	-1.0	-37.96	301.72	1.74	-36.22
CCSCC(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892339	0	30	-1.0	-44.86	288.79	1.68	-43.18
O=C(CC12CC(C1)C2)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892340	0	34	-1.0	-44.99	297.88	3.07	-41.92
CCC=CC=CC(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892341	0	34	-1.0	-45.79	314.11	3.16	-42.63
O=C(CC1CC=CC1)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892342	0	34	-1.0	-44.39	300.32	2.88	-41.51
C=CC1(C(=O)[N-]S(=O)(=O)NC2=CC=C(F)C=C2)CCC1	REAL250004892343	0	34	-1.0	-46.29	299.34	2.94	-43.35
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)NC3=CC=C(F)C=C3)C[C@H]12	REAL250004892344	0	34	-1.0	-46.60	302.89	2.94	-43.66
CO[C@H](C)C(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892345	0	30	-1.0	-46.13	277.22	0.44	-45.69
O=C([N-]S(=O)(=O)NC1=CC=C(F)C=C1)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004892346	0	34	-1.0	-45.19	297.46	2.89	-42.30
O=C([N-]S(=O)(=O)NC1=CC=C(F)C=C1)[C@@H]1CC1(F)F	REAL250004892347	0	27	-1.0	-43.91	266.28	1.33	-42.58
O=C([N-]S(=O)(=O)NC1=CC=C(F)C=C1)[C@H]1CC1(F)F	REAL250004892348	0	27	-1.0	-43.90	266.28	1.34	-42.56
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)NC3=CC=C(F)C=C3)C[C@@H]12	REAL250004892349	0	34	-1.0	-47.21	304.24	2.97	-44.24
C[C@H]1C(C(=O)[N-]S(=O)(=O)NC2=CC=C(F)C=C2)[C@H]1C	REAL250004892350	0	33	-1.0	-46.16	295.66	2.45	-43.71
O=C(CN1C=NC=N1)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892351	0	29	-1.0	-49.20	279.25	2.22	-46.98
C#CCOCC(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892352	0	29	-1.0	-47.81	284.62	1.23	-46.58
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892353	0	29	-1.0	-46.80	277.66	2.30	-44.50
O=C([N-]S(=O)(=O)NC1=CC=C(F)C=C1)[C@H]1CC(=O)N1	REAL250004892354	0	28	-1.0	-43.82	268.73	-3.29	-47.11
O=C(C=CC1CCC1)[N-]S(=O)(=O)NC1=CC=C(F)C=C1	REAL250004892355	0	34	-1.0	-45.73	306.27	3.07	-42.66
CC1=NC=C(C(=O)[N-]S(=O)(=O)NC2=CC=C(F)C=C2)O1	REAL250004892356	0	29	-1.0	-45.45	281.00	-1.90	-47.35
CCOC1=CC=C(NS(=O)(=O)[N-]C(=O)C2CC2)C=C1	REAL250004892357	0	34	-1.0	-47.78	299.75	1.29	-46.49
CCOC1=CC=C(NS(=O)(=O)[N-]C(=O)C2CCC2)C=C1	REAL250004892358	0	37	-1.0	-47.79	315.94	1.79	-46.00
CCOC1=CC=C(NS(=O)(=O)[N-]C(=O)C=C(C)C)C=C1	REAL250004892359	0	37	-1.0	-48.50	318.70	1.82	-46.68
CCOC1=CC=C(NS(=O)(=O)[N-]C(=O)C2CC2C)C=C1	REAL250004892360	0	37	-1.0	-48.30	321.10	1.96	-46.34
CCOC1=CC=C(NS(=O)(=O)[N-]C(C)=O)C=C1	REAL250004892361	0	30	-1.0	-45.70	268.90	-0.31	-46.01
CCOC1=CC=C(NS(=O)(=O)[N-]C(=O)C(C)C)C=C1	REAL250004892362	0	36	-1.0	-46.49	309.76	1.17	-45.32
CCCC(=O)[N-]S(=O)(=O)NC1=CC=C(OCC)C=C1	REAL250004892363	0	36	-1.0	-46.23	310.71	1.27	-44.96
CCOC1=CC=C(NS(=O)(=O)[N-]C(=O)CC2CC2)C=C1	REAL250004892364	0	37	-1.0	-46.80	320.14	2.04	-44.76
C=CCCC(=O)[N-]S(=O)(=O)NC1=CC=C(OCC)C=C1	REAL250004892365	0	37	-1.0	-45.93	323.52	1.83	-44.10
CCC=CC(=O)[N-]S(=O)(=O)NC1=CC=C(OCC)C=C1	REAL250004892366	0	37	-1.0	-48.41	323.88	1.89	-46.52
CC=C(C)C(=O)[N-]S(=O)(=O)NC1=CC=C(OCC)C=C1	REAL250004892367	0	37	-1.0	-49.43	319.64	1.89	-47.54
CCOC1=CC=C(NS(=O)(=O)[N-]C(=O)C2(C)CC2)C=C1	REAL250004892368	0	37	-1.0	-48.29	319.43	1.96	-46.33
CCOC1=CC=C(NS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004892369	0	37	-1.0	-48.31	321.13	1.96	-46.35
CCOC1=CC=C(NS(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)C=C1	REAL250004892370	0	37	-1.0	-48.90	321.10	1.96	-46.94
CCOC1=CC=C(NS(=O)(=O)[N-]C(=O)CC)C=C1	REAL250004892371	0	33	-1.0	-45.95	289.21	0.50	-45.45
CCOC1=CC=C(NS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004892372	0	37	-1.0	-48.31	321.13	1.96	-46.35
CC1CC2=CC(S(=O)(=O)[N-]C(=O)C3CC3)=CC=C2O1	REAL250004892373	0	33	-1.0	-50.63	292.33	2.25	-48.38
CC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL250004892374	0	38	-1.0	-48.29	320.18	2.84	-45.45
CC1CC2=CC(S(=O)(=O)[N-]C(=O)C3CCC3)=CC=C2O1	REAL250004892375	0	36	-1.0	-50.45	308.55	2.73	-47.72
CCOCC(=O)[N-]S(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL250004892376	0	36	-1.0	-50.89	316.53	1.81	-49.08
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL250004892377	0	36	-1.0	-50.87	311.44	2.78	-48.09
CC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL250004892378	0	36	-1.0	-51.05	313.71	2.89	-48.16
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL250004892379	0	38	-1.0	-49.30	320.63	2.77	-46.53
CC(=O)[N-]S(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL250004892380	0	29	-1.0	-47.76	261.67	0.65	-47.11
CC1CC2=CC(S(=O)(=O)[N-]C(=O)C(C)(C)C)=CC=C2O1	REAL250004892381	0	38	-1.0	-49.54	322.39	2.66	-46.88
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL250004892382	0	35	-1.0	-48.75	302.50	2.13	-46.62
CCCCC(=O)[N-]S(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL250004892383	0	38	-1.0	-48.49	324.95	3.01	-45.48
CCCC(=O)[N-]S(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL250004892384	0	35	-1.0	-48.40	303.45	2.23	-46.17
CC1CC2=CC(S(=O)(=O)[N-]C(=O)CC3CC3)=CC=C2O1	REAL250004892385	0	36	-1.0	-49.44	312.75	2.98	-46.46
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL250004892386	0	36	-1.0	-51.10	314.90	1.55	-49.55
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL250004892387	0	36	-1.0	-51.10	314.90	1.55	-49.55
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL250004892388	0	36	-1.0	-48.08	316.26	2.79	-45.29
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL250004892389	0	36	-1.0	-50.79	316.63	2.83	-47.96
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL250004892390	0	36	-1.0	-51.96	312.39	2.83	-49.13
CC1CC2=CC(S(=O)(=O)[N-]C(=O)C3(C)CC3)=CC=C2O1	REAL250004892391	0	36	-1.0	-51.22	312.04	2.89	-48.33
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL250004892392	0	36	-1.0	-51.14	313.73	2.92	-48.22
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL250004892393	0	36	-1.0	-51.18	313.72	2.92	-48.26
CCC(=O)[N-]S(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL250004892394	0	32	-1.0	-48.14	281.95	1.47	-46.67
CC1CC2=CC(S(=O)(=O)[N-]C(=O)C3(F)CC3)=CC=C2O1	REAL250004892395	0	33	-1.0	-48.89	299.01	2.27	-46.62
CC1CC2=CC(S(=O)(=O)[N-]C(=O)C3CC3F)=CC=C2O1	REAL250004892396	0	33	-1.0	-46.11	299.13	2.32	-43.79
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL250004892397	0	36	-1.0	-51.14	313.73	2.92	-48.22
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL250004892398	0	36	-1.0	-51.62	314.77	1.52	-50.10
COC1=CC(F)=C(S(=O)(=O)[N-]C(=O)C2CC2)C=C1F	REAL250004892399	0	29	-1.0	-49.28	276.60	1.07	-48.21
COC1=CC(F)=C(S(=O)(=O)[N-]C(C)=O)C=C1F	REAL250004892400	0	25	-1.0	-47.19	245.79	-0.52	-47.71
COC1=CC(F)=C(S(=O)(=O)[N-]C(=O)C(C)C)C=C1F	REAL250004892401	0	31	-1.0	-47.96	286.63	0.96	-47.00
CCCC(=O)[N-]S(=O)(=O)C1=CC(F)=C(OC)C=C1F	REAL250004892402	0	31	-1.0	-47.63	287.58	1.06	-46.57
CCC(=O)[N-]S(=O)(=O)C1=CC(F)=C(OC)C=C1F	REAL250004892403	0	28	-1.0	-47.39	266.08	0.30	-47.09
O=C([N-]S(=O)(=O)C1=CNC2=CC=CC=C12)C1=CC=CO1	REAL250004892404	0	29	-1.0	-60.58	278.70	1.12	-59.46
O=C([N-]S(=O)(=O)C1=CNC2=CC=CC=C12)C1CC1	REAL250004892405	0	29	-1.0	-57.26	269.16	1.61	-55.65
CC(C)CC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004892406	0	34	-1.0	-55.19	296.87	2.20	-52.99
CCCCCC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004892407	0	37	-1.0	-55.52	323.14	3.15	-52.37
O=C([N-]S(=O)(=O)C1=CNC2=CC=CC=C12)C1=COC=C1	REAL250004892408	0	29	-1.0	-60.07	279.01	1.11	-58.96
O=C([N-]S(=O)(=O)C1=CNC2=CC=CC=C12)C1CCC1	REAL250004892409	0	32	-1.0	-57.07	285.36	2.11	-54.96
O=C([N-]S(=O)(=O)C1=CNC2=CC=CC=C12)C1CCCC1	REAL250004892410	0	35	-1.0	-56.88	303.01	2.71	-54.17
CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004892411	0	37	-1.0	-54.07	311.84	2.71	-51.36
CCOCC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004892412	0	32	-1.0	-57.86	293.22	1.17	-56.69
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004892413	0	32	-1.0	-57.95	288.34	2.13	-55.82
CC(C)CCC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004892414	0	37	-1.0	-55.74	319.21	2.89	-52.85
CSC(C)C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C21	REAL250004892415	0	32	-1.0	-57.51	300.15	1.83	-55.68
COCCCC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004892416	0	35	-1.0	-57.03	313.81	0.66	-56.37
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C21	REAL250004892417	0	35	-1.0	-58.54	313.44	1.86	-56.68
CC1CC1C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004892418	0	32	-1.0	-57.81	290.54	2.28	-55.53
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004892419	0	37	-1.0	-55.01	313.45	3.36	-51.65
CSCC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004892420	0	29	-1.0	-56.39	281.70	1.25	-55.14
CCC(C)C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004892421	0	34	-1.0	-56.15	297.31	2.12	-54.03
CSCCC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004892422	0	32	-1.0	-53.49	303.38	2.06	-51.43
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C21	REAL250004892423	0	34	-1.0	-56.28	299.07	2.02	-54.26
CC(C)C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C21	REAL250004892424	0	31	-1.0	-55.55	279.19	1.49	-54.06
CCCCC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004892425	0	34	-1.0	-55.59	301.64	2.37	-53.22
CCCC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004892426	0	31	-1.0	-55.34	280.14	1.59	-53.75
O=C(CC1CC1)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004892427	0	32	-1.0	-55.96	289.58	2.36	-53.60
COC(C)C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C21	REAL250004892428	0	32	-1.0	-57.94	291.58	0.92	-57.02
COC(C)C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C21	REAL250004892429	0	32	-1.0	-57.94	291.58	0.92	-57.02
CC(C)OCC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C21	REAL250004892430	0	35	-1.0	-58.24	313.49	1.91	-56.33
CCCOCC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004892431	0	35	-1.0	-57.83	314.72	1.97	-55.86
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C21	REAL250004892432	0	35	-1.0	-57.98	312.66	1.76	-56.22
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004892433	0	37	-1.0	-57.13	313.30	2.51	-54.62
COC(C)CC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C21	REAL250004892434	0	35	-1.0	-57.28	311.45	1.45	-55.83
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004892435	0	35	-1.0	-58.90	309.65	3.01	-55.89
O=C([N-]S(=O)(=O)C1=CNC2=CC=CC=C12)C1=COC=N1	REAL250004892436	0	28	-1.0	-61.83	273.53	-2.37	-64.20
COCC(C)C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C21	REAL250004892437	0	35	-1.0	-53.80	312.02	0.58	-53.22
C=CCOCC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004892438	0	33	-1.0	-58.12	306.12	1.75	-56.37
C=CCCC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004892439	0	32	-1.0	-55.24	292.95	2.15	-53.09
O=C(CCC1CC1)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004892440	0	35	-1.0	-55.60	311.75	3.16	-52.44
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C21	REAL250004892441	0	37	-1.0	-55.57	313.21	2.68	-52.89
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C21	REAL250004892442	0	35	-1.0	-59.12	305.09	1.35	-57.77
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004892443	0	37	-1.0	-56.34	318.81	2.88	-53.46
O=C([N-]S(=O)(=O)C1=CNC2=CC=CC=C12)C1CC=CC1	REAL250004892444	0	33	-1.0	-56.39	294.22	2.61	-53.78
O=C(CC1CCC1)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004892445	0	35	-1.0	-56.44	306.54	2.89	-53.55
CCC=CC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004892446	0	32	-1.0	-58.15	293.32	2.19	-55.96
CCC1(C(=O)[N-]S(=O)(=O)C2=CNC3=CC=CC=C23)CC1	REAL250004892447	0	35	-1.0	-58.76	311.55	2.78	-55.98
O=C([N-]S(=O)(=O)C1=CNC2=CC=CC=C12)C1=COCC1	REAL250004892448	0	31	-1.0	-57.98	286.40	0.70	-57.28
CC(C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C21)C1CC1	REAL250004892449	0	35	-1.0	-56.71	308.49	2.92	-53.79
CCOCCC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004892450	0	35	-1.0	-53.67	314.17	0.86	-52.81
CC1(C(=O)[N-]S(=O)(=O)C2=CNC3=CC=CC=C23)CCC1	REAL250004892451	0	35	-1.0	-57.87	304.00	2.63	-55.24
C=CCCCC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004892452	0	35	-1.0	-55.51	314.45	2.93	-52.58
O=C([N-]S(=O)(=O)C1=CNC2=CC=CC=C12)C1=CCCC1	REAL250004892453	0	33	-1.0	-59.79	296.68	2.71	-57.08
O=C(C=C1CCC1)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004892454	0	33	-1.0	-59.79	297.82	2.83	-56.96
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004892455	0	32	-1.0	-58.97	289.07	2.19	-56.78
CC1CC(C(=O)[N-]S(=O)(=O)C2=CNC3=CC=CC=C23)C1	REAL250004892456	0	35	-1.0	-56.99	305.11	2.71	-54.28
CC1(C(=O)[N-]S(=O)(=O)C2=CNC3=CC=CC=C23)CC1	REAL250004892457	0	32	-1.0	-57.53	288.86	2.28	-55.25
CSC=CC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004892458	0	30	-1.0	-57.16	294.30	1.75	-55.41
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C21	REAL250004892459	0	35	-1.0	-57.29	305.76	2.82	-54.47
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C21	REAL250004892460	0	35	-1.0	-57.27	305.76	2.82	-54.45
COCC1(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=NN2C)CC1	REAL250004896968	0	33	-1.0	-48.95	305.10	0.16	-48.79
CC1=C(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=NN2C)OC=N1	REAL250004896969	0	28	-1.0	-46.03	276.72	-3.44	-49.47
CC1CCC(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=NN2C)C1	REAL250004896971	0	35	-1.0	-45.36	307.67	1.45	-43.91
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004896972	0	27	-1.0	-41.32	271.54	-0.64	-41.96
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896973	0	37	-1.0	-46.18	314.60	1.11	-45.07
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1=CCOCC1	REAL250004896974	0	31	-1.0	-46.34	288.70	-0.85	-47.19
CC#CCCCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896975	0	33	-1.0	-46.33	314.53	1.98	-44.35
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1(C)CCOC1	REAL250004896976	0	33	-1.0	-42.57	297.57	-1.27	-43.84
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004896977	0	33	-1.0	-45.33	297.64	1.39	-43.94
COC1(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=NN2C)CCC1	REAL250004896978	0	33	-1.0	-45.41	299.92	-0.93	-46.34
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896979	0	29	-1.0	-42.76	282.39	-3.36	-46.12
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896980	0	37	-1.0	-44.13	316.60	1.44	-42.69
C#CCCCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896981	0	30	-1.0	-45.42	292.72	1.02	-44.40
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)CC1(C)CC1	REAL250004896982	0	32	-1.0	-44.04	295.00	0.97	-43.07
CCC(C)CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896983	0	34	-1.0	-43.72	300.46	0.99	-42.73
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896984	0	29	-1.0	-45.84	275.91	0.41	-45.43
CC1=CC(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=NN2C)=CO1	REAL250004896985	0	29	-1.0	-48.35	286.27	0.06	-48.29
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004896986	0	29	-1.0	-52.04	283.07	-1.61	-53.65
CC1CC(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=NN2C)CO1	REAL250004896987	0	33	-1.0	-42.82	298.91	-0.96	-43.78
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896988	0	31	-1.0	-44.66	291.26	0.25	-44.41
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004896989	0	29	-1.0	-45.66	284.74	-0.10	-45.76
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896990	0	29	-1.0	-45.82	275.88	0.41	-45.41
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896991	0	33	-1.0	-52.63	310.15	0.42	-52.21
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004896992	0	27	-1.0	-46.03	272.44	-0.73	-46.76
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004896993	0	29	-1.0	-44.57	277.18	0.27	-44.30
CCCCC(C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896994	0	37	-1.0	-44.55	325.72	1.78	-42.77
CN1N=NC=C1C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896995	0	28	-1.0	-40.23	275.58	-1.91	-42.14
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1=NC=CS1	REAL250004896996	0	25	-1.0	-47.37	268.04	-1.71	-49.08
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C#N	REAL250004896997	0	32	-1.0	-37.42	296.47	0.46	-36.96
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004896998	0	28	-1.0	-43.73	278.15	-0.01	-43.74
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896999	0	32	-1.0	-47.40	295.39	1.01	-46.39
COC(C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C)C1CC1	REAL250004897000	0	33	-1.0	-45.92	306.77	0.76	-45.16
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCOC1	REAL250004897001	0	33	-1.0	-44.42	298.33	-0.99	-45.41
CCC(C)CCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004897002	0	37	-1.0	-44.00	322.81	1.67	-42.33
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1CC(C)(C)C1	REAL250004897003	0	35	-1.0	-45.35	311.01	1.34	-44.01
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)COC(F)F	REAL250004897004	0	26	-1.0	-44.68	268.31	-1.31	-45.99
CN1N=CC(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=NN2C)=N1	REAL250004897005	0	28	-1.0	-47.12	280.38	-2.62	-49.74
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004897006	0	32	-1.0	-45.70	296.23	1.23	-44.47
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004897007	0	26	-1.0	-43.20	267.48	-0.10	-43.30
CC(C)CCCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004897008	0	37	-1.0	-43.98	326.05	1.79	-42.19
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1=NSC=C1	REAL250004897009	0	25	-1.0	-49.11	266.58	-1.30	-50.41
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004897010	0	31	-1.0	-48.99	304.59	0.53	-48.46
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004897011	0	32	-1.0	-45.74	295.15	1.03	-44.71
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004897012	0	32	-1.0	-44.85	293.19	0.54	-44.31
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004897013	0	33	-1.0	-45.77	307.15	2.04	-43.73
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004897014	0	35	-1.0	-45.18	313.61	1.24	-43.94
CCC1CC1C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004897015	0	32	-1.0	-45.32	291.83	1.18	-44.14
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)CCCC#N	REAL250004897016	0	29	-1.0	-47.69	286.35	0.23	-47.46
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)CC1(C#N)CC1	REAL250004897017	0	30	-1.0	-51.50	291.98	0.58	-50.92
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=NN2C)=N1	REAL250004897018	0	29	-1.0	-54.78	285.46	-0.99	-55.77
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004897019	0	35	-1.0	-45.82	318.79	1.95	-43.87
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1=CN=CS1	REAL250004897020	0	25	-1.0	-45.41	267.74	-1.59	-47.00
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)CCCC1CC1	REAL250004897021	0	35	-1.0	-44.04	318.61	2.06	-41.98
CC1CC1CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004897022	0	32	-1.0	-44.38	294.25	1.12	-43.26
CN1C=C(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=NN2C)N=N1	REAL250004897023	0	28	-1.0	-49.99	280.97	-2.47	-52.46
CN1C=NC=C1C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004897024	0	29	-1.0	-47.31	280.77	0.86	-46.45
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004897025	0	33	-1.0	-43.91	307.85	1.24	-42.67
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C(C)(C)C1CC1	REAL250004897026	0	35	-1.0	-45.80	307.93	1.41	-44.39
CC(C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C)C1CCC1	REAL250004897027	0	35	-1.0	-45.00	310.84	1.60	-43.40
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004897028	0	28	-1.0	-41.42	283.42	0.10	-41.32
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004897029	0	30	-1.0	-46.42	286.96	1.20	-45.22
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C(F)=C1CCC1	REAL250004897030	0	30	-1.0	-46.05	289.47	1.03	-45.02
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004897031	0	29	-1.0	-41.58	280.42	0.48	-41.10
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004897032	0	35	-1.0	-44.43	309.54	1.10	-43.33
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004897033	0	26	-1.0	-44.25	261.18	-0.22	-44.47
COC1(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=NN2C)CC1	REAL250004897034	0	30	-1.0	-45.72	286.69	-1.37	-47.09
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1CCC(=O)C1	REAL250004897035	0	31	-1.0	-42.58	291.03	-0.04	-42.62
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)CCCCC#N	REAL250004897036	0	32	-1.0	-45.16	307.84	1.02	-44.14
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004897037	0	29	-1.0	-48.57	278.39	0.80	-47.77
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2	REAL250004897038	0	31	-1.0	-43.82	290.70	-1.01	-44.83
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004897039	0	37	-1.0	-45.66	320.15	1.40	-44.26
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004897040	0	33	-1.0	-45.06	298.27	1.58	-43.48
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1CCC1(C)C	REAL250004897041	0	35	-1.0	-46.26	307.44	1.20	-45.06
CCCC=CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004897042	0	32	-1.0	-45.83	300.19	1.10	-44.73
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004897043	0	29	-1.0	-48.38	283.22	-0.08	-48.46
COC1CC(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=NN2C)C1	REAL250004897044	0	33	-1.0	-45.09	304.10	-0.78	-45.87
CC(CF)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004897045	0	28	-1.0	-39.87	270.33	-0.27	-40.14
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	REAL250004897046	0	28	-1.0	-44.08	276.36	-4.45	-48.53
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21	REAL250004897047	0	31	-1.0	-44.67	290.54	-0.91	-45.58
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL250004897048	0	33	-1.0	-45.13	297.38	1.63	-43.50
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004897049	0	33	-1.0	-45.01	303.08	1.63	-43.38
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004897050	0	28	-1.0	-42.61	278.06	-0.70	-43.31
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1	REAL250004897051	0	29	-1.0	-45.78	282.27	0.22	-45.56
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004897052	0	27	-1.0	-50.13	272.47	-1.64	-51.77
COCC=CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004897053	0	30	-1.0	-47.06	290.94	-1.40	-48.46
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004897054	0	28	-1.0	-50.58	277.33	-0.85	-51.43
CN1N=NC(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=NN2C)=N1	REAL250004897055	0	27	-1.0	-48.69	275.29	-3.07	-51.76
CC1=COC(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=NN2C)=C1	REAL250004897056	0	29	-1.0	-48.35	285.92	-0.06	-48.41
CC1=C(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=NN2C)NC=N1	REAL250004897057	0	29	-1.0	-46.20	280.74	-0.70	-46.90
CCCC(CC)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004897058	0	37	-1.0	-43.90	320.00	2.28	-41.62
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004897059	0	35	-1.0	-42.28	305.87	1.23	-41.05
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)COC1CC1	REAL250004897060	0	30	-1.0	-47.31	288.94	0.08	-47.23
CC1COC(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=NN2C)C1	REAL250004897061	0	33	-1.0	-47.99	300.91	0.20	-47.79
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1(C2CC2)CC1	REAL250004897062	0	33	-1.0	-45.96	298.68	1.94	-44.02
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004897064	0	27	-1.0	-54.75	273.10	-1.36	-56.11
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004897065	0	28	-1.0	-43.64	278.99	-0.66	-44.30
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004897066	0	33	-1.0	-47.75	299.97	1.52	-46.23
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1(C)C=CCC1	REAL250004897067	0	33	-1.0	-45.93	299.39	1.26	-44.67
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004897068	0	35	-1.0	-43.05	315.55	1.55	-41.50
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1=CC=C(F)O1	REAL250004897069	0	26	-1.0	-42.99	270.45	-0.63	-43.62
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1(C)CC=CC1	REAL250004897070	0	33	-1.0	-45.14	298.97	1.26	-43.88
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004897071	0	32	-1.0	-45.67	303.62	-2.74	-48.41
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)CCC1(C)CC1	REAL250004897072	0	35	-1.0	-44.09	313.46	1.64	-42.45
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004897073	0	29	-1.0	-44.21	277.35	0.32	-43.89
COC1(CC(=O)[N-]S(=O)(=O)C2=C(C#N)C=NN2C)CC1	REAL250004897074	0	33	-1.0	-46.23	304.12	-0.77	-47.00
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004897075	0	29	-1.0	-48.14	281.50	0.60	-47.54
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004897076	0	31	-1.0	-40.26	289.42	0.23	-40.03
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1CC=CCO1	REAL250004897077	0	31	-1.0	-47.55	290.06	0.21	-47.34
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004897078	0	35	-1.0	-43.94	321.45	1.73	-42.21
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004897079	0	27	-1.0	-41.32	274.49	0.21	-41.11
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004897080	0	27	-1.0	-52.44	270.42	0.09	-52.35
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004897081	0	32	-1.0	-43.68	299.93	0.94	-42.74
CCC(C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C)C(C)C	REAL250004897082	0	37	-1.0	-43.89	314.87	2.06	-41.83
CC(=CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C)C(C)C	REAL250004897083	0	35	-1.0	-45.79	311.99	1.51	-44.28
CC(C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C)=C1CC1	REAL250004897084	0	30	-1.0	-47.57	288.86	1.28	-46.29
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004897085	0	29	-1.0	-43.08	277.34	0.33	-42.75
CCC(F)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004897086	0	28	-1.0	-42.58	271.95	-0.24	-42.82
CC1CC(C)(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=NN2C)C1	REAL250004897087	0	35	-1.0	-46.41	304.72	1.22	-45.19
CC1=C(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=NN2C)CCO1	REAL250004897088	0	31	-1.0	-45.94	288.65	-0.37	-46.31
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004897089	0	29	-1.0	-45.26	281.68	-4.22	-49.48
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1CC1F	REAL250004897090	0	26	-1.0	-41.31	261.28	-0.16	-41.47
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)CN1N=CN=N1	REAL250004897091	0	27	-1.0	-46.06	274.32	-1.89	-47.95
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004897092	0	35	-1.0	-44.01	317.66	1.72	-42.29
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004897093	0	30	-1.0	-46.22	289.52	1.15	-45.07
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004897094	0	28	-1.0	-44.23	276.43	-4.46	-48.69
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004897095	0	28	-1.0	-44.21	276.36	-4.44	-48.65
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004897096	0	33	-1.0	-47.18	305.33	1.86	-45.32
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)CCOC1CC1	REAL250004897097	0	33	-1.0	-42.51	309.89	-0.23	-42.74
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004897098	0	29	-1.0	-45.84	275.91	0.41	-45.43
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004897099	0	35	-1.0	-46.22	316.32	1.73	-44.49
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C12CC(C1)CO2	REAL250004897100	0	31	-1.0	-48.71	288.15	-1.11	-49.82
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004897101	0	33	-1.0	-44.61	298.00	1.37	-43.24
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)CC1CC(=O)C1	REAL250004897102	0	31	-1.0	-45.09	294.64	0.10	-44.99
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C(C)(C)CC#N	REAL250004897103	0	32	-1.0	-38.76	301.46	0.34	-38.42
CCSCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004897104	0	29	-1.0	-45.15	288.52	0.28	-44.87
CC1CCC(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=NN2C)O1	REAL250004897105	0	33	-1.0	-48.81	301.26	0.31	-48.50
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004897106	0	33	-1.0	-45.46	298.23	1.66	-43.80
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004897107	0	33	-1.0	-46.34	313.88	1.76	-44.58
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004897108	0	33	-1.0	-44.88	300.01	1.48	-43.40
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1CC(=O)CO1	REAL250004897109	0	29	-1.0	-45.46	282.89	-1.40	-46.86
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004897110	0	30	-1.0	-49.00	289.58	1.02	-47.98
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1=CCCOC1	REAL250004897111	0	31	-1.0	-46.43	288.69	-0.84	-47.27
C=CC1(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=NN2C)CCC1	REAL250004897112	0	33	-1.0	-47.09	299.10	1.53	-45.56
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=C(C#N)C=NN3C)C[C@H]12	REAL250004897113	0	33	-1.0	-47.18	302.58	1.54	-45.64
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004897114	0	29	-1.0	-46.70	276.93	-0.96	-47.66
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004897115	0	33	-1.0	-46.42	292.91	1.40	-45.02
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004897116	0	26	-1.0	-44.80	266.00	-0.07	-44.87
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004897117	0	26	-1.0	-43.90	265.96	-0.06	-43.96
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=C(C#N)C=NN3C)C[C@@H]12	REAL250004897118	0	33	-1.0	-47.54	302.93	1.63	-45.91
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1	REAL250004897119	0	29	-1.0	-51.19	282.33	0.22	-50.97
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C12CC(C1)OC2	REAL250004897120	0	31	-1.0	-44.33	288.37	-1.26	-45.59
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=NN2C)[C@H]1C	REAL250004897121	0	32	-1.0	-44.93	287.24	0.87	-44.06
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004897122	0	33	-1.0	-46.78	296.22	-1.12	-47.90
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)CN1C=NC=N1	REAL250004897123	0	28	-1.0	-50.18	278.97	0.81	-49.37
C#CCOCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004897124	0	28	-1.0	-48.31	284.39	-0.17	-48.48
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004897125	0	28	-1.0	-47.28	277.38	0.90	-46.38
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004897126	0	27	-1.0	-44.18	267.41	-4.63	-48.81
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C=CC1CCC1	REAL250004897127	0	33	-1.0	-46.15	305.99	1.66	-44.49
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=NN2C)O1	REAL250004897128	0	28	-1.0	-46.04	280.73	-3.30	-49.34
O=C([N-]S(=O)(=O)C1CCC2=CC=CC=C21)C1=CC=CO1	REAL250004897129	0	32	-1.0	-56.96	286.32	3.98	-52.98
O=C([N-]S(=O)(=O)C1CCC2=CC=CC=C21)C1CC1	REAL250004897130	0	32	-1.0	-54.16	277.49	4.38	-49.78
CC(C)CC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897131	0	37	-1.0	-52.34	305.61	4.88	-47.46
CCCCCC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897132	0	40	-1.0	-52.74	331.88	5.88	-46.86
O=C([N-]S(=O)(=O)C1CCC2=CC=CC=C21)C1=COC=C1	REAL250004897133	0	32	-1.0	-57.25	287.10	3.92	-53.33
O=C([N-]S(=O)(=O)C1CCC2=CC=CC=C21)C1CCC1	REAL250004897134	0	35	-1.0	-53.71	293.00	4.97	-48.74
O=C([N-]S(=O)(=O)C1CCC2=CC=CC=C21)C1CCCC1	REAL250004897135	0	38	-1.0	-53.86	310.51	5.51	-48.35
CC(C)(C)CC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897136	0	40	-1.0	-50.96	320.58	5.35	-45.61
CCOCC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897137	0	35	-1.0	-55.53	301.96	3.77	-51.76
CC(C)=CC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897138	0	35	-1.0	-54.94	297.08	4.81	-50.13
CC(C)CCC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897139	0	40	-1.0	-53.03	327.95	5.61	-47.42
CSC(C)C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897140	0	35	-1.0	-54.82	308.90	4.56	-50.26
COCCCC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897141	0	38	-1.0	-54.36	322.56	3.39	-50.97
CCOC(C)C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897142	0	38	-1.0	-56.07	321.69	4.46	-51.61
CC1CC1C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897143	0	35	-1.0	-55.06	299.28	5.01	-50.05
CCC(CC)C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897144	0	40	-1.0	-54.14	325.60	5.35	-48.79
CSCC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897145	0	32	-1.0	-53.64	290.45	3.98	-49.66
CCC(C)C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897146	0	37	-1.0	-53.32	305.25	4.81	-48.51
CSCCC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897147	0	35	-1.0	-50.60	312.12	4.79	-45.81
CC(C)(C)C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897148	0	37	-1.0	-53.35	307.01	4.73	-48.62
CC(C)C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897149	0	34	-1.0	-52.67	287.13	4.18	-48.49
CCCCC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897150	0	37	-1.0	-52.87	310.38	5.10	-47.77
CCCC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897151	0	34	-1.0	-52.62	288.88	4.32	-48.30
O=C(CC1CC1)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897152	0	35	-1.0	-52.76	297.21	5.21	-47.55
COC(C)C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897153	0	35	-1.0	-55.51	299.83	3.51	-52.00
COC(C)C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897154	0	35	-1.0	-55.51	299.83	3.51	-52.00
CC(C)OCC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897155	0	38	-1.0	-55.78	322.24	4.51	-51.27
CCCOCC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897156	0	38	-1.0	-55.40	323.46	4.57	-50.83
CCC(OC)C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897157	0	38	-1.0	-55.90	316.99	4.19	-51.71
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897158	0	40	-1.0	-54.27	321.24	5.22	-49.05
COC(C)CC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897159	0	38	-1.0	-54.66	320.20	4.10	-50.56
CCC=C(C)C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897160	0	38	-1.0	-56.12	318.39	5.75	-50.37
O=C([N-]S(=O)(=O)C1CCC2=CC=CC=C21)C1=COC=N1	REAL250004897161	0	31	-1.0	-57.78	281.61	0.45	-57.33
COCC(C)C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897162	0	38	-1.0	-50.82	319.96	3.27	-47.55
C=CCOCC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897163	0	36	-1.0	-55.74	314.86	4.35	-51.39
C=CCCC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897164	0	35	-1.0	-52.44	301.70	4.88	-47.56
O=C(CCC1CC1)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897165	0	38	-1.0	-52.78	320.10	5.93	-46.85
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897166	0	40	-1.0	-52.54	321.15	5.34	-47.20
COC(C)(C)C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897167	0	38	-1.0	-56.73	313.03	3.93	-52.80
CCCC(C)C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897168	0	40	-1.0	-53.57	326.75	5.57	-48.00
O=C([N-]S(=O)(=O)C1CCC2=CC=CC=C21)C1CC=CC1	REAL250004897169	0	36	-1.0	-53.06	301.81	5.45	-47.61
O=C(CC1CCC1)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897170	0	38	-1.0	-53.51	314.89	5.66	-47.85
CCC=CC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897171	0	35	-1.0	-55.40	302.06	4.92	-50.48
CCC1(C(=O)[N-]S(=O)(=O)C2CCC3=CC=CC=C32)CC1	REAL250004897172	0	38	-1.0	-54.98	318.26	5.71	-49.27
O=C([N-]S(=O)(=O)C1CCC2=CC=CC=C21)C1=COCC1	REAL250004897173	0	34	-1.0	-54.75	294.50	3.50	-51.25
CC(C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21)C1CC1	REAL250004897174	0	38	-1.0	-53.60	316.56	5.72	-47.88
CCOCCC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897175	0	38	-1.0	-50.83	322.91	3.59	-47.24
CC1(C(=O)[N-]S(=O)(=O)C2CCC3=CC=CC=C32)CCC1	REAL250004897176	0	38	-1.0	-54.64	309.08	5.41	-49.23
C=CCCCC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897177	0	38	-1.0	-52.76	323.19	5.66	-47.10
O=C([N-]S(=O)(=O)C1CCC2=CC=CC=C21)C1=CCCC1	REAL250004897178	0	36	-1.0	-56.60	304.82	5.54	-51.06
O=C(C=C1CCC1)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897179	0	36	-1.0	-56.51	305.94	5.63	-50.88
CC=C(C)C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897180	0	35	-1.0	-56.23	297.57	4.91	-51.32
CC1CC(C(=O)[N-]S(=O)(=O)C2CCC3=CC=CC=C32)C1	REAL250004897181	0	38	-1.0	-53.74	312.75	5.56	-48.18
CC1(C(=O)[N-]S(=O)(=O)C2CCC3=CC=CC=C32)CC1	REAL250004897182	0	35	-1.0	-54.60	297.19	5.06	-49.54
CSC=CC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897183	0	33	-1.0	-54.29	303.04	4.46	-49.83
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897184	0	38	-1.0	-54.27	314.43	5.49	-48.78
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897185	0	38	-1.0	-54.10	314.11	5.53	-48.57
CC1(C(=O)[N-]S(=O)(=O)C2CCC3=CC=CC=C32)COC1	REAL250004897186	0	36	-1.0	-49.95	304.22	2.72	-47.23
CC(=O)NCC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897187	0	35	-1.0	-50.55	305.76	1.24	-49.31
C#CCCCC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897188	0	36	-1.0	-54.22	316.16	5.62	-48.60
CC1(CC(=O)[N-]S(=O)(=O)C2CCC3=CC=CC=C32)CC1	REAL250004897189	0	38	-1.0	-52.60	318.25	5.67	-46.93
CCC(C)CC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897190	0	40	-1.0	-52.47	323.84	5.55	-46.92
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897191	0	35	-1.0	-54.90	298.87	5.05	-49.85
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897192	0	37	-1.0	-53.20	314.61	4.87	-48.33
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897193	0	35	-1.0	-54.74	298.62	5.09	-49.65
O=C([N-]S(=O)(=O)C1CCC2=CC=CC=C21)C1(F)CCC1	REAL250004897194	0	35	-1.0	-52.63	300.19	4.91	-47.72
CCC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897195	0	31	-1.0	-52.27	267.39	3.55	-48.72
CC=C(CC)C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897196	0	38	-1.0	-53.67	314.05	5.59	-48.08
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897197	0	38	-1.0	-54.93	320.03	5.86	-49.07
CCC(C)=CC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897198	0	38	-1.0	-54.87	318.39	5.58	-49.29
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897199	0	38	-1.0	-53.03	315.77	5.13	-47.90
CCC1CC1C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897200	0	38	-1.0	-54.27	315.22	5.72	-48.55
N#CCCCC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897201	0	35	-1.0	-55.86	309.74	4.84	-51.02
CC1CC1CC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897202	0	38	-1.0	-53.27	319.07	5.84	-47.43
O=C([N-]S(=O)(=O)C1CCC2=CC=CC=C21)C1CC12CC2	REAL250004897203	0	36	-1.0	-55.06	309.50	5.93	-49.13
CC1(C(=O)[N-]S(=O)(=O)C2CCC3=CC=CC=C32)CC1F	REAL250004897204	0	35	-1.0	-50.00	303.81	5.08	-44.92
O=C([N-]S(=O)(=O)C1CCC2=CC=CC=C21)C1(F)CC1	REAL250004897205	0	32	-1.0	-52.33	284.18	4.43	-47.90
COC1(C(=O)[N-]S(=O)(=O)C2CCC3=CC=CC=C32)CC1	REAL250004897206	0	36	-1.0	-52.57	307.83	3.57	-49.00
O=C([N-]S(=O)(=O)C1CCC2=CC=CC=C21)C1(CF)CC1	REAL250004897207	0	35	-1.0	-57.14	301.38	5.46	-51.68
CCCC=CC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897208	0	38	-1.0	-55.16	323.56	5.69	-49.47
CC(CF)C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897209	0	34	-1.0	-47.80	293.10	4.29	-43.51
COCC=CC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897210	0	36	-1.0	-56.23	314.33	3.19	-53.04
O=C(COC1CC1)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897211	0	36	-1.0	-56.11	311.67	4.64	-51.47
O=C([N-]S(=O)(=O)C1CCC2=CC=CC=C21)C1CCC1F	REAL250004897212	0	35	-1.0	-52.18	299.92	5.04	-47.14
O=C([N-]S(=O)(=O)C1CCC2=CC=CC=C21)[C@@H]1C[C@H]1CF	REAL250004897213	0	35	-1.0	-55.05	305.84	5.15	-49.90
CC(C)(CF)C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897214	0	37	-1.0	-48.07	312.00	4.81	-43.26
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897215	0	33	-1.0	-48.44	298.50	4.80	-43.64
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897216	0	33	-1.0	-60.88	294.37	4.67	-56.21
C=C(C)CCC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897217	0	38	-1.0	-52.58	323.31	5.54	-47.04
CC(C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21)=C1CC1	REAL250004897218	0	36	-1.0	-56.35	310.00	5.91	-50.44
O=C([N-]S(=O)(=O)C1CCC2=CC=CC=C21)C1CC(F)C1	REAL250004897219	0	35	-1.0	-53.83	299.61	5.06	-48.77
CCC(F)C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897220	0	34	-1.0	-51.78	295.35	4.37	-47.41
NC(=O)CCC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897221	0	35	-1.0	-53.49	305.07	0.38	-53.11
O=C([N-]S(=O)(=O)C1CCC2=CC=CC=C21)C1CC1F	REAL250004897222	0	32	-1.0	-58.20	282.60	4.43	-53.77
O=C(C=CC1CC1)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897223	0	36	-1.0	-55.33	312.28	5.82	-49.51
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897224	0	35	-1.0	-54.90	298.87	5.05	-49.85
CCSCC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897225	0	35	-1.0	-54.07	311.91	4.88	-49.19
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897226	0	35	-1.0	-55.14	297.72	3.59	-51.55
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2CCC3=CC=CC=C32)[C@H]1C	REAL250004897227	0	38	-1.0	-55.88	318.37	5.70	-50.18
C#CCOCC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897228	0	34	-1.0	-57.41	307.74	4.31	-53.10
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004897229	0	34	-1.0	-55.47	300.27	5.53	-49.94
O=C([N-]S(=O)(=O)C1CCC2=CC=CC=C21)[C@H]1CC(=O)N1	REAL250004897230	0	33	-1.0	-51.49	291.18	0.01	-51.48
CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C(F)(F)F)=C1	REAL250004897231	0	27	-1.0	-48.33	266.99	2.33	-46.00
CCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C(F)(F)F)=C1	REAL250004897232	0	30	-1.0	-48.33	287.30	3.11	-45.22
CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(Br)=C1	REAL250004897233	0	24	-1.0	-47.02	244.10	1.23	-45.79
O=C([N-]S(=O)(=O)CC12CC3CC(CC(C3)C1)C2)C1CC1	REAL250004897234	0	42	-1.0	-53.51	312.00	5.01	-48.50
CC(=O)[N-]S(=O)(=O)CC12CC3CC(CC(C3)C1)C2	REAL250004897235	0	38	-1.0	-51.20	281.17	3.43	-47.77
CC(C)C(=O)[N-]S(=O)(=O)CC12CC3CC(CC(C3)C1)C2	REAL250004897236	0	44	-1.0	-52.04	322.03	4.88	-47.16
CCCC(=O)[N-]S(=O)(=O)CC12CC3CC(CC(C3)C1)C2	REAL250004897237	0	44	-1.0	-51.73	322.98	4.99	-46.74
CCC(=O)[N-]S(=O)(=O)CC12CC3CC(CC(C3)C1)C2	REAL250004897238	0	41	-1.0	-51.28	301.48	4.22	-47.06
O=C([N-]S(=O)(=O)N1CCN(C2CC2)CC1)C1=CC=CO1	REAL250004897239	0	36	-1.0	-50.73	304.91	-0.83	-51.56
O=C([N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1)C1=CC=CO1	REAL250004897239	1	37	0.0	-59.29	311.84	1.59	-57.70
O=C([N-]S(=O)(=O)N1CCN(C2CC2)CC1)C1CC1	REAL250004897240	0	36	-1.0	-47.71	295.78	-0.32	-48.03
O=C([N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1)C1CC1	REAL250004897240	1	37	0.0	-57.35	302.29	2.08	-55.27
CC(C)CC(=O)[N-]S(=O)(=O)N1CCN(C2CC2)CC1	REAL250004897241	0	41	-1.0	-46.10	327.55	0.46	-45.64
CC(C)CC(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004897241	1	42	0.0	-56.12	325.52	2.43	-53.69
O=C([N-]S(=O)(=O)N1CCN(C2CC2)CC1)C1=COC=C1	REAL250004897242	0	36	-1.0	-50.75	305.23	-0.83	-51.58
O=C([N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1)C1=COC=C1	REAL250004897242	1	37	0.0	-62.47	307.69	1.35	-61.12
O=C([N-]S(=O)(=O)N1CCN(C2CC2)CC1)C1CCC1	REAL250004897243	0	39	-1.0	-48.05	311.15	0.15	-47.90
O=C([N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1)C1CCC1	REAL250004897243	1	40	0.0	-57.22	318.51	2.58	-54.64
CCOCC(=O)[N-]S(=O)(=O)N1CCN(C2CC2)CC1	REAL250004897244	0	39	-1.0	-48.62	323.90	-0.56	-49.18
CCOCC(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004897244	1	40	0.0	-60.05	321.87	1.42	-58.63
CC(C)=CC(=O)[N-]S(=O)(=O)N1CCN(C2CC2)CC1	REAL250004897245	0	39	-1.0	-48.56	318.72	0.39	-48.17
CC(C)=CC(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004897245	1	40	0.0	-57.50	317.01	2.38	-55.12
CC1CC1C(=O)[N-]S(=O)(=O)N1CCN(C2CC2)CC1	REAL250004897246	0	39	-1.0	-48.37	321.22	0.56	-47.81
CC1CC1C(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004897246	1	40	0.0	-57.72	323.67	2.74	-54.98
CSCC(=O)[N-]S(=O)(=O)N1CCN(C2CC2)CC1	REAL250004897247	0	36	-1.0	-47.12	307.92	-0.69	-47.81
CSCC(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004897247	1	37	0.0	-58.47	310.36	1.50	-56.97
CCC(C)C(=O)[N-]S(=O)(=O)N1CCN(C2CC2)CC1	REAL250004897248	0	41	-1.0	-47.00	328.00	0.39	-46.61
CCC(C)C(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004897248	1	42	0.0	-57.41	326.00	2.38	-55.03
CC(C)(C)C(=O)[N-]S(=O)(=O)N1CCN(C2CC2)CC1	REAL250004897249	0	41	-1.0	-47.27	329.76	0.29	-46.98
CC(C)(C)C(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004897249	1	42	0.0	-57.17	332.20	2.49	-54.68
CC(C)C(=O)[N-]S(=O)(=O)N1CCN(C2CC2)CC1	REAL250004897250	0	38	-1.0	-46.42	309.88	-0.24	-46.66
CC(C)C(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004897250	1	39	0.0	-56.94	307.88	1.72	-55.22
CCCCC(=O)[N-]S(=O)(=O)N1CCN(C2CC2)CC1	REAL250004897251	0	41	-1.0	-46.22	327.85	0.43	-45.79
CCCCC(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004897251	1	42	0.0	-56.75	330.30	2.61	-54.14
CCCC(=O)[N-]S(=O)(=O)N1CCN(C2CC2)CC1	REAL250004897252	0	38	-1.0	-46.12	310.83	-0.14	-46.26
CCCC(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004897252	1	39	0.0	-56.70	308.80	1.83	-54.87
O=C(CC1CC1)[N-]S(=O)(=O)N1CCN(C2CC2)CC1	REAL250004897253	0	39	-1.0	-46.69	315.80	0.42	-46.27
O=C(CC1CC1)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004897253	1	40	0.0	-56.49	322.72	2.84	-53.65
COC(C)C(=O)[N-]S(=O)(=O)N1CCN(C2CC2)CC1	REAL250004897254	0	39	-1.0	-48.88	322.27	-0.81	-49.69
COC(C)C(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004897254	1	40	0.0	-60.57	320.27	1.16	-59.41
COC(C)C(=O)[N-]S(=O)(=O)N1CCN(C2CC2)CC1	REAL250004897255	0	39	-1.0	-48.88	322.27	-0.81	-49.69
COC(C)C(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004897255	1	40	0.0	-60.57	320.27	1.16	-59.41
C=CCCC(=O)[N-]S(=O)(=O)N1CCN(C2CC2)CC1	REAL250004897256	0	39	-1.0	-45.87	323.64	0.42	-45.45
C=CCCC(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004897256	1	40	0.0	-56.38	321.61	2.39	-53.99
O=C([N-]S(=O)(=O)N1CCN(C2CC2)CC1)C1CC=CC1	REAL250004897257	0	40	-1.0	-47.14	320.37	0.65	-46.49
O=C([N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1)C1CC=CC1	REAL250004897257	1	41	0.0	-56.66	327.28	3.07	-53.59
CCC=CC(=O)[N-]S(=O)(=O)N1CCN(C2CC2)CC1	REAL250004897258	0	39	-1.0	-48.53	324.00	0.46	-48.07
CCC=CC(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004897258	1	40	0.0	-58.49	321.99	2.43	-56.06
O=C([N-]S(=O)(=O)N1CCN(C2CC2)CC1)C1=CCCC1	REAL250004897259	0	40	-1.0	-50.31	322.90	0.77	-49.54
O=C([N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1)C1=CCCC1	REAL250004897259	1	41	0.0	-59.95	325.34	2.95	-57.00
CC=C(C)C(=O)[N-]S(=O)(=O)N1CCN(C2CC2)CC1	REAL250004897260	0	39	-1.0	-49.64	319.76	0.47	-49.17
CC=C(C)C(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004897260	1	40	0.0	-59.81	317.75	2.44	-57.37
CC1(C(=O)[N-]S(=O)(=O)N2CCN(C3CC3)CC2)CC1	REAL250004897261	0	39	-1.0	-48.33	315.47	0.35	-47.98
CC1(C(=O)[N-]S(=O)(=O)N2CC[NH+](C3CC3)CC2)CC1	REAL250004897261	1	40	0.0	-58.05	321.99	2.75	-55.30
C#CCCCC(=O)[N-]S(=O)(=O)N1CCN(C2CC2)CC1	REAL250004897262	0	40	-1.0	-47.73	333.63	0.95	-46.78
C#CCCCC(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004897262	1	41	0.0	-58.63	336.08	3.13	-55.50
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CCN(C2CC2)CC1	REAL250004897263	0	39	-1.0	-48.26	317.16	0.38	-47.88
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004897263	1	40	0.0	-58.20	318.55	2.55	-55.65
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)N1CCN(C2CC2)CC1	REAL250004897264	0	39	-1.0	-48.27	317.16	0.38	-47.89
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004897264	1	40	0.0	-57.71	323.63	2.76	-54.95
CCC(=O)[N-]S(=O)(=O)N1CCN(C2CC2)CC1	REAL250004897265	0	35	-1.0	-45.78	284.85	-1.12	-46.90
CCC(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004897265	1	36	0.0	-56.55	287.30	1.06	-55.49
O=C([N-]S(=O)(=O)N1CCN(C2CC2)CC1)C1CC12CC2	REAL250004897266	0	40	-1.0	-48.87	327.82	1.14	-47.73
O=C([N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1)C1CC12CC2	REAL250004897266	1	41	0.0	-57.76	334.75	3.55	-54.21
O=C([N-]S(=O)(=O)N1CCN(C2CC2)CC1)C1(F)CC1	REAL250004897267	0	36	-1.0	-46.19	302.03	-0.28	-46.47
O=C([N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1)C1(F)CC1	REAL250004897267	1	37	0.0	-54.37	308.96	2.13	-52.24
CC(CF)C(=O)[N-]S(=O)(=O)N1CCN(C2CC2)CC1	REAL250004897268	0	38	-1.0	-41.81	315.67	-0.13	-41.94
CC(CF)C(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004897268	1	39	0.0	-53.26	313.83	1.86	-51.40
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CCN(C2CC2)CC1	REAL250004897269	0	37	-1.0	-42.85	316.78	0.12	-42.73
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004897269	1	38	0.0	-54.35	318.83	2.29	-52.06
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CCN(C2CC2)CC1	REAL250004897270	0	37	-1.0	-54.92	312.75	-0.01	-54.93
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004897270	1	38	0.0	-65.83	319.27	2.38	-63.45
CCC(F)C(=O)[N-]S(=O)(=O)N1CCN(C2CC2)CC1	REAL250004897271	0	38	-1.0	-45.11	317.30	-0.10	-45.21
CCC(F)C(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004897271	1	39	0.0	-56.59	315.29	1.89	-54.70
O=C([N-]S(=O)(=O)N1CCN(C2CC2)CC1)C1CC1F	REAL250004897272	0	36	-1.0	-51.68	304.54	-0.02	-51.70
O=C([N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1)C1CC1F	REAL250004897272	1	37	0.0	-61.53	306.99	2.18	-59.35
O=C(C=CC1CC1)[N-]S(=O)(=O)N1CCN(C2CC2)CC1	REAL250004897273	0	40	-1.0	-48.78	334.89	1.28	-47.50
O=C(C=CC1CC1)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004897273	1	41	0.0	-58.99	330.93	3.18	-55.81
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CCN(C2CC2)CC1	REAL250004897274	0	39	-1.0	-48.26	317.16	0.38	-47.88
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004897274	1	40	0.0	-58.20	318.55	2.55	-55.65
CO[C@H](C)C(=O)[N-]S(=O)(=O)N1CCN(C2CC2)CC1	REAL250004897275	0	39	-1.0	-48.91	317.80	-1.03	-49.94
CO[C@H](C)C(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004897275	1	40	0.0	-59.92	324.73	1.38	-58.54
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CCN(C2CC2)CC1	REAL250004897276	0	38	-1.0	-49.52	318.65	0.86	-48.66
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004897276	1	39	0.0	-59.29	325.12	3.23	-56.06
O=C([N-]S(=O)(=O)CCCC1CCCCC1)C1=CC=CO1	REAL250004897277	0	40	-1.0	-52.60	332.07	4.12	-48.48
O=C([N-]S(=O)(=O)CCCC1CCCCC1)C1CC1	REAL250004897278	0	40	-1.0	-49.64	322.54	4.60	-45.04
CC(C)CC(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250004897279	0	45	-1.0	-47.71	350.24	5.15	-42.56
O=C([N-]S(=O)(=O)CCCC1CCCCC1)C1=COC=C1	REAL250004897280	0	40	-1.0	-53.48	332.39	4.12	-49.36
O=C([N-]S(=O)(=O)CCCC1CCCCC1)C1CCC1	REAL250004897281	0	43	-1.0	-49.59	338.75	5.10	-44.49
CCOCC(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250004897282	0	43	-1.0	-50.97	346.59	4.03	-46.94
CC(C)=CC(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250004897283	0	43	-1.0	-50.25	341.35	5.07	-45.18
CC1CC1C(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250004897284	0	43	-1.0	-50.26	343.92	5.27	-44.99
CSCC(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250004897285	0	40	-1.0	-49.17	335.08	4.24	-44.93
CCC(C)C(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250004897286	0	45	-1.0	-48.90	350.69	5.11	-43.79
CC(C)(C)C(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250004897287	0	45	-1.0	-49.11	352.45	5.02	-44.09
CC(C)C(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250004897288	0	42	-1.0	-48.22	332.57	4.48	-43.74
CCCCC(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250004897289	0	45	-1.0	-48.07	355.01	5.36	-42.71
CCCC(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250004897290	0	42	-1.0	-47.98	333.52	4.58	-43.40
O=C(CC1CC1)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250004897291	0	43	-1.0	-48.62	342.96	5.35	-43.27
COC(C)C(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250004897292	0	43	-1.0	-51.25	344.96	3.79	-47.46
COC(C)C(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250004897293	0	43	-1.0	-51.25	344.96	3.79	-47.46
C=CCCC(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250004897294	0	43	-1.0	-47.68	346.33	5.14	-42.54
O=C([N-]S(=O)(=O)CCCC1CCCCC1)C1CC=CC1	REAL250004897295	0	44	-1.0	-49.10	347.56	5.59	-43.51
CCC=CC(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250004897296	0	43	-1.0	-50.44	346.69	5.19	-45.25
O=C([N-]S(=O)(=O)CCCC1CCCCC1)C1=CCCC1	REAL250004897297	0	44	-1.0	-52.35	350.06	5.72	-46.63
O=C(C=C1CCC1)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250004897298	0	44	-1.0	-52.07	351.19	5.81	-46.26
CC=C(C)C(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250004897299	0	43	-1.0	-51.68	342.45	5.19	-46.49
CC1(C(=O)[N-]S(=O)(=O)CCCC2CCCCC2)CC1	REAL250004897300	0	43	-1.0	-50.27	342.23	5.28	-44.99
C#CCCCC(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250004897301	0	44	-1.0	-49.57	360.80	5.88	-43.69
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250004897302	0	43	-1.0	-50.27	343.92	5.27	-45.00
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250004897303	0	43	-1.0	-50.30	343.92	5.27	-45.03
CCC(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250004897304	0	39	-1.0	-47.57	312.02	3.81	-43.76
O=C([N-]S(=O)(=O)CCCC1CCCCC1)C1CC12CC2	REAL250004897305	0	44	-1.0	-50.72	354.99	6.07	-44.65
O=C([N-]S(=O)(=O)CCCC1CCCCC1)C1(F)CC1	REAL250004897306	0	40	-1.0	-47.45	329.20	4.66	-42.79
CC(CF)C(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250004897307	0	42	-1.0	-43.48	338.36	4.59	-38.89
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250004897308	0	41	-1.0	-44.38	343.54	5.02	-39.36
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250004897309	0	41	-1.0	-57.09	339.51	4.86	-52.23
CC(C(=O)[N-]S(=O)(=O)CCCC1CCCCC1)=C1CC1	REAL250004897310	0	44	-1.0	-52.17	356.93	6.16	-46.01
CCC(F)C(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250004897311	0	42	-1.0	-47.24	339.99	4.63	-42.61
O=C([N-]S(=O)(=O)CCCC1CCCCC1)C1CC1F	REAL250004897312	0	40	-1.0	-44.92	329.33	4.70	-40.22
O=C(C=CC1CC1)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250004897313	0	44	-1.0	-50.74	357.59	6.00	-44.74
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250004897314	0	43	-1.0	-50.27	343.92	5.27	-45.00
CO[C@H](C)C(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250004897315	0	43	-1.0	-51.28	344.97	3.79	-47.49
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250004897316	0	42	-1.0	-51.34	345.41	5.72	-45.62
CC(CS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)O1)C1CC1	REAL250004897317	0	31	-1.0	-47.39	292.33	2.95	-44.44
CC(CS(=O)(=O)[N-]C(=O)C=CC1=CN(C)N=C1)C1CC1	REAL250004897318	0	38	-1.0	-54.68	328.87	3.37	-51.31
CC(CS(=O)(=O)[N-]C(=O)C1CCOCC1)C1CC1	REAL250004897319	0	38	-1.0	-49.33	308.45	2.17	-47.16
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)CC(C)C2CC2)O1	REAL250004897320	0	38	-1.0	-52.70	329.72	4.54	-48.16
CC(CS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1)C1CC1	REAL250004897321	0	35	-1.0	-51.43	313.70	4.83	-46.60
CC(CS(=O)(=O)[N-]C(=O)CC1=CC=CC(F)=C1)C1CC1	REAL250004897322	0	37	-1.0	-48.09	321.65	5.09	-43.00
CC(CS(=O)(=O)[N-]C(=O)CC1CCCCC1)C1CC1	REAL250004897323	0	43	-1.0	-48.82	335.07	5.27	-43.55
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CC(C)C2CC2)C=C1	REAL250004897324	0	40	-1.0	-49.70	336.64	5.70	-44.00
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)C=C1F	REAL250004897325	0	37	-1.0	-51.94	319.55	5.15	-46.79
COC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)C=N1	REAL250004897326	0	37	-1.0	-47.66	319.96	1.17	-46.49
CC(CS(=O)(=O)[N-]C(=O)C1CC2CCC1C2)C1CC1	REAL250004897327	0	41	-1.0	-51.42	317.73	4.77	-46.65
CC(CS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1)C1CC1	REAL250004897328	0	34	-1.0	-47.61	299.26	4.51	-43.10
CC(CS(=O)(=O)[N-]C(=O)C1=CC=CN=C1)C1CC1	REAL250004897329	0	33	-1.0	-50.09	287.83	2.67	-47.42
CC(CS(=O)(=O)[N-]C(=O)CC1=CC=CS1)C1CC1	REAL250004897330	0	34	-1.0	-48.00	305.46	4.14	-43.86
CC(CS(=O)(=O)[N-]C(=O)C1=CC=CO1)C1CC1	REAL250004897331	0	31	-1.0	-52.49	275.28	2.34	-50.15
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)SC=C1	REAL250004897332	0	34	-1.0	-51.09	300.96	4.00	-47.09
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)S1	REAL250004897333	0	34	-1.0	-52.39	305.85	4.16	-48.23
CC(CS(=O)(=O)[N-]C(=O)C=CC1=CC=CO1)C1CC1	REAL250004897334	0	35	-1.0	-52.38	307.81	3.72	-48.66
COC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)C=C1	REAL250004897335	0	38	-1.0	-52.13	322.27	3.75	-48.38
CC(CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1F)C1CC1	REAL250004897336	0	34	-1.0	-57.65	297.42	4.50	-53.15
CC(CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1)C1CC1	REAL250004897337	0	34	-1.0	-53.46	292.86	4.44	-49.02
CC(CS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1)C1CC1	REAL250004897338	0	40	-1.0	-48.65	336.63	5.83	-42.82
CC(CS(=O)(=O)[N-]C(=O)C1CCCCC1)C1CC1	REAL250004897339	0	40	-1.0	-49.71	317.40	4.58	-45.13
CCCCCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897340	0	39	-1.0	-47.92	319.72	4.37	-43.55
CC(CS(=O)(=O)[N-]C(=O)C1=CSC=C1)C1CC1	REAL250004897341	0	31	-1.0	-52.29	284.03	3.31	-48.98
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)C=CO1	REAL250004897342	0	34	-1.0	-51.67	293.60	3.10	-48.57
CC(CS(=O)(=O)[N-]C(=O)CC1C=CCC1)C1CC1	REAL250004897343	0	38	-1.0	-50.05	310.59	4.55	-45.50
CC(CS(=O)(=O)[N-]C(=O)C1=COC=C1)C1CC1	REAL250004897344	0	31	-1.0	-53.25	275.60	2.34	-50.91
COC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)=C1	REAL250004897345	0	38	-1.0	-55.84	322.34	3.74	-52.10
CC(CS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1)C1CC1	REAL250004897346	0	35	-1.0	-47.12	313.67	4.84	-42.28
CC(CS(=O)(=O)[N-]C(=O)C1CCCC1)C1CC1	REAL250004897347	0	37	-1.0	-49.58	298.29	3.91	-45.67
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897348	0	37	-1.0	-52.20	308.89	5.06	-47.14
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)=C1	REAL250004897349	0	40	-1.0	-52.69	330.30	5.73	-46.96
CC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)=CC(C)=C1	REAL250004897350	0	40	-1.0	-54.78	335.67	5.76	-49.02
CC(CS(=O)(=O)[N-]C(=O)CCC1CCCC1)C1CC1	REAL250004897351	0	43	-1.0	-48.52	340.93	5.42	-43.10
CC(CS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1)C1CC1	REAL250004897352	0	34	-1.0	-51.59	299.28	4.51	-47.08
CC(CS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=C1)C1CC1	REAL250004897353	0	37	-1.0	-46.27	321.65	5.09	-41.18
CC(CS(=O)(=O)[N-]C(=O)C1=CC=CS1)C1CC1	REAL250004897354	0	31	-1.0	-51.42	284.05	3.37	-48.05
CC(CS(=O)(=O)[N-]C(=O)CC(C)(C)C)C1CC1	REAL250004897355	0	39	-1.0	-46.26	308.42	3.84	-42.42
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)C=NN1C	REAL250004897356	0	37	-1.0	-52.27	312.78	2.58	-49.69
CCCC1=NNC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)=C1	REAL250004897357	0	40	-1.0	-46.69	338.87	2.84	-43.85
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)=N1	REAL250004897358	0	36	-1.0	-56.66	310.30	3.15	-53.51
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)C=C1	REAL250004897359	0	40	-1.0	-53.16	335.74	5.88	-47.28
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)C(C)=C1	REAL250004897360	0	40	-1.0	-52.38	330.30	5.74	-46.64
CC(CS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1F)C1CC1	REAL250004897361	0	37	-1.0	-52.45	320.66	5.06	-47.39
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)=C1	REAL250004897362	0	37	-1.0	-54.29	314.26	5.10	-49.19
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)C=C1C	REAL250004897363	0	40	-1.0	-54.87	331.23	5.64	-49.23
CC(C)CCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897364	0	39	-1.0	-48.15	315.79	4.10	-44.05
CC(CS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1)C1CC1	REAL250004897365	0	34	-1.0	-51.81	297.27	2.14	-49.67
CC(CS(=O)(=O)[N-]C(=O)C1CC=CCC1)C1CC1	REAL250004897366	0	38	-1.0	-49.07	309.24	4.47	-44.60
CC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)=C(C)O1	REAL250004897367	0	37	-1.0	-52.21	315.50	3.93	-48.28
CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897368	0	40	-1.0	-49.72	331.99	5.51	-44.21
CC(CS(=O)(=O)[N-]C(=O)CN1C=CC=CC1=O)C1CC1	REAL250004897369	0	37	-1.0	-58.38	319.40	3.66	-54.72
CC(CS(=O)(=O)[N-]C(=O)CSCC#N)C1CC1	REAL250004897370	0	32	-1.0	-51.08	299.10	3.10	-47.98
CC(CS(=O)(=O)[N-]C(=O)C1=CC=CN1C)C1CC1	REAL250004897371	0	35	-1.0	-53.99	296.94	4.29	-49.70
COC(=O)NCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897372	0	35	-1.0	-44.38	304.72	-0.86	-45.24
CSC(C)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897373	0	34	-1.0	-50.33	296.84	3.05	-47.28
CCSCCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897374	0	37	-1.0	-45.99	321.43	4.16	-41.83
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)O1	REAL250004897375	0	37	-1.0	-53.13	318.68	3.95	-49.18
CC(CS(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)C=C1)C1CC1	REAL250004897376	0	37	-1.0	-46.70	317.33	3.24	-43.46
CCC1=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)C=NN1C	REAL250004897377	0	40	-1.0	-52.90	335.13	3.31	-49.59
CCC1=NNC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)=C1	REAL250004897378	0	37	-1.0	-47.06	317.37	2.07	-44.99
CC(CS(=O)(=O)[N-]C(=O)CCC1CCCO1)C1CC1	REAL250004897379	0	41	-1.0	-50.17	333.14	3.13	-47.04
CC(CS(=O)(=O)[N-]C(=O)C1COCCO1)C1CC1	REAL250004897380	0	36	-1.0	-49.96	300.52	1.31	-48.65
CC(CS(=O)(=O)[N-]C(=O)CCC(C)(F)F)C1CC1	REAL250004897381	0	36	-1.0	-46.15	309.34	3.72	-42.43
COCCCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897382	0	37	-1.0	-49.64	310.40	1.88	-47.76
CCOC(C)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897383	0	37	-1.0	-51.55	310.02	2.96	-48.59
CCOCCCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897384	0	40	-1.0	-49.65	332.25	2.84	-46.81
CC(C)OCCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897385	0	40	-1.0	-46.41	331.03	2.82	-43.59
COC(=O)N(C)CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897386	0	38	-1.0	-54.39	325.47	2.03	-52.36
CC1=CNC=C1C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897387	0	35	-1.0	-58.01	298.20	2.89	-55.12
CC(CS(=O)(=O)[N-]C(=O)C=CC1=CC=NN1C)C1CC1	REAL250004897388	0	38	-1.0	-49.05	327.61	3.18	-45.87
CC(CS(=O)(=O)[N-]C(=O)COCC1CC1)C1CC1	REAL250004897389	0	38	-1.0	-51.29	321.47	3.84	-47.45
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)C=C1	REAL250004897390	0	37	-1.0	-53.67	314.26	5.12	-48.55
CC(CS(=O)(=O)[N-]C(=O)CC1CCCC1)C1CC1	REAL250004897391	0	40	-1.0	-48.89	318.42	4.63	-44.26
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)=C1C	REAL250004897392	0	40	-1.0	-52.94	325.74	5.60	-47.34
CC(CS(=O)(=O)[N-]C(=O)CC1=CSC=C1)C1CC1	REAL250004897393	0	34	-1.0	-47.59	305.22	3.97	-43.62
CCCCC(CC)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897394	0	45	-1.0	-48.34	353.03	6.12	-42.22
CCC(CC)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897395	0	39	-1.0	-47.91	309.75	4.62	-43.29
CCCCCCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897396	0	42	-1.0	-47.82	341.22	5.15	-42.67
CC(=O)NCCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897397	0	37	-1.0	-55.33	315.73	0.37	-54.96
CC(CS(=O)(=O)[N-]C(=O)CC1CCCO1)C1CC1	REAL250004897398	0	38	-1.0	-54.14	311.32	3.05	-51.09
COCCSCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897399	0	38	-1.0	-47.68	333.43	2.44	-45.24
CCOC1CC1C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897400	0	38	-1.0	-47.96	321.31	2.72	-45.24
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897401	0	35	-1.0	-44.26	299.26	3.04	-41.22
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897402	0	38	-1.0	-44.07	318.05	3.72	-40.35
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897403	0	37	-1.0	-46.65	314.16	0.56	-46.09
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)O1	REAL250004897404	0	34	-1.0	-53.32	297.19	3.17	-50.15
C=CCSCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897405	0	35	-1.0	-49.21	312.56	3.92	-45.29
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)OC=C1	REAL250004897406	0	34	-1.0	-52.80	293.17	2.99	-49.81
CC1=C(C)C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)=C(C)O1	REAL250004897407	0	40	-1.0	-54.86	340.60	4.59	-50.27
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)N1C	REAL250004897408	0	38	-1.0	-54.60	316.24	4.77	-49.83
CC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897409	0	37	-1.0	-48.86	315.31	5.13	-43.73
CC(CS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1)C1CC1	REAL250004897410	0	38	-1.0	-47.31	325.85	2.83	-44.48
CC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)=C(C)N1C	REAL250004897411	0	41	-1.0	-58.94	337.23	4.90	-54.04
CC(CS(=O)(=O)[N-]C(=O)CCC1=CC=CO1)C1CC1	REAL250004897412	0	37	-1.0	-48.24	317.39	3.94	-44.30
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897413	0	36	-1.0	-47.39	313.96	3.20	-44.19
CC(CS(=O)(=O)[N-]C(=O)COC1CCCC1)C1CC1	REAL250004897414	0	41	-1.0	-51.73	334.49	4.33	-47.40
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897415	0	40	-1.0	-46.35	334.75	1.38	-44.97
CC(CS(=O)(=O)[N-]C(=O)CCN1C=CC=N1)C1CC1	REAL250004897416	0	37	-1.0	-47.69	317.63	3.00	-44.69
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897417	0	37	-1.0	-57.37	311.50	2.06	-55.31
CC(C)SCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897418	0	37	-1.0	-49.62	318.02	3.99	-45.63
CCCCSCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897419	0	40	-1.0	-48.86	342.75	4.94	-43.92
CSCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897420	0	31	-1.0	-49.01	278.29	2.47	-46.54
CSCCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897421	0	34	-1.0	-45.85	299.96	3.28	-42.57
CC(CS(=O)(=O)[N-]C(=O)CSC(C)(C)C)C1CC1	REAL250004897422	0	40	-1.0	-50.01	334.62	4.47	-45.54
COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897423	0	38	-1.0	-58.95	320.19	4.84	-54.11
CCCCCCCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897424	0	45	-1.0	-47.71	362.72	5.93	-41.78
CC(C)C1=NNC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)=C1	REAL250004897425	0	40	-1.0	-47.12	336.21	2.61	-44.51
CCCSCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897426	0	37	-1.0	-49.09	321.25	4.16	-44.93
CC(=CC(=O)[N-]S(=O)(=O)CC(C)C1CC1)C1CC1	REAL250004897427	0	38	-1.0	-50.28	312.15	4.74	-45.54
COC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)=CC=N1	REAL250004897428	0	37	-1.0	-50.47	320.22	1.15	-49.32
CC(CS(=O)(=O)[N-]C(=O)C1=CNC(C(N)=O)=C1)C1CC1	REAL250004897429	0	36	-1.0	-62.57	316.39	-1.06	-63.63
CC(CS(=O)(=O)[N-]C(=O)C=C(C1CC1)C1CC1)C1CC1	REAL250004897430	0	42	-1.0	-50.54	335.59	5.90	-44.64
CC(CS(=O)(=O)[N-]C(=O)C=C1CCCC1)C1CC1	REAL250004897431	0	38	-1.0	-51.97	310.66	4.62	-47.35
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)=C1	REAL250004897432	0	37	-1.0	-48.91	313.73	3.18	-45.73
CC(CS(=O)(=O)[N-]C(=O)CCC1=CN(C)N=C1)C1CC1	REAL250004897433	0	40	-1.0	-50.24	339.45	3.61	-46.63
CCOC(CC)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897434	0	40	-1.0	-50.61	331.36	3.78	-46.83
CC(C)COC(C)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897435	0	43	-1.0	-51.91	351.63	4.44	-47.47
CCCC(C)=CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897436	0	40	-1.0	-49.58	327.89	4.84	-44.74
CC(CS(=O)(=O)[N-]C(=O)CS(C)(=O)=O)C1CC1	REAL250004897437	0	33	-1.0	-63.28	296.76	-0.86	-64.14
CC(CS(=O)(=O)[N-]C(=O)C(C)OCC1CC1)C1CC1	REAL250004897438	0	41	-1.0	-51.92	341.46	4.57	-47.35
CC(CC(=O)[N-]S(=O)(=O)CC(C)C1CC1)C1CC1	REAL250004897439	0	40	-1.0	-47.72	323.11	4.82	-42.90
CC(C)OCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897440	0	37	-1.0	-51.09	310.07	3.00	-48.09
CC(CS(=O)(=O)[N-]C(=O)CC(C1CC1)C1CC1)C1CC1	REAL250004897441	0	44	-1.0	-47.60	354.66	6.29	-41.31
C=CCCOCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897442	0	38	-1.0	-50.38	324.11	3.62	-46.76
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)C(=O)N1	REAL250004897443	0	37	-1.0	-66.56	317.05	2.28	-64.28
COCCOCCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897444	0	41	-1.0	-48.09	344.38	1.34	-46.75
CC(CS(=O)(=O)[N-]C(=O)C1CNC(=O)C1)C1CC1	REAL250004897445	0	35	-1.0	-46.13	295.76	-0.38	-46.51
CCCOCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897446	0	37	-1.0	-50.69	311.30	3.06	-47.63
CCCCOC(C)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897447	0	43	-1.0	-51.30	352.78	4.57	-46.73
CC(C)CCOCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897448	0	43	-1.0	-50.47	350.37	4.35	-46.12
COCCCCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897449	0	40	-1.0	-47.41	331.90	2.66	-44.75
C=CCCOC(C)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897450	0	41	-1.0	-51.34	344.10	4.35	-46.99
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)S1	REAL250004897451	0	33	-1.0	-50.74	300.95	2.21	-48.53
CCC(OC)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897452	0	37	-1.0	-49.81	309.50	2.82	-46.99
CC(CS(=O)(=O)[N-]C(=O)C1=CC=NN1C)C1CC1	REAL250004897453	0	34	-1.0	-47.94	291.79	2.60	-45.34
CC(CS(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CC1)C1CC1	REAL250004897454	0	34	-1.0	-45.89	301.01	4.12	-41.77
CC(CS(=O)(=O)[N-]C(=O)CC1=CN(C)N=C1)C1CC1	REAL250004897455	0	37	-1.0	-51.35	318.05	2.81	-48.54
CCN1N=C(C)C=C1C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897456	0	40	-1.0	-49.37	335.54	4.03	-45.34
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)CC(C)C2CC2)=C1	REAL250004897457	0	40	-1.0	-49.98	336.64	5.69	-44.29
CCC(C)(C)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897458	0	39	-1.0	-49.90	309.88	3.73	-46.17
CC(CS(=O)(=O)[N-]C(=O)C1CCCCCC1)C1CC1	REAL250004897459	0	43	-1.0	-49.35	328.14	5.06	-44.29
COC(C)CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897460	0	37	-1.0	-49.79	308.04	2.58	-47.21
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898431	0	29	-1.0	-55.53	287.97	2.32	-53.21
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898432	0	29	-1.0	-55.03	286.15	1.84	-53.19
N#CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)SC=C1	REAL250004898433	0	30	-1.0	-55.70	299.63	3.25	-52.45
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898434	0	32	-1.0	-55.67	306.54	2.53	-53.14
CCC1CC1C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898435	0	29	-1.0	-55.54	284.78	2.46	-53.08
N#CCCCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898436	0	26	-1.0	-58.23	279.30	1.52	-56.71
N#CC1=C(S(=O)(=O)[N-]C(=O)CC2(C#N)CC2)SC=C1	REAL250004898437	0	27	-1.0	-63.83	284.95	1.86	-61.97
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=CS2)=N1	REAL250004898438	0	26	-1.0	-64.09	278.45	0.28	-63.81
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898439	0	32	-1.0	-55.93	311.74	3.23	-52.70
N#CC1=C(S(=O)(=O)[N-]C(=O)C2=CN=CS2)SC=C1	REAL250004898440	0	22	-1.0	-55.43	260.73	-0.31	-55.74
N#CC1=C(S(=O)(=O)[N-]C(=O)CCCC2CC2)SC=C1	REAL250004898441	0	32	-1.0	-54.02	311.57	3.35	-50.67
CC1CC1CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898442	0	29	-1.0	-54.46	287.23	2.40	-52.06
CN1C=C(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=CS2)N=N1	REAL250004898443	0	25	-1.0	-57.62	273.95	-1.20	-58.82
CN1C=NC=C1C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898444	0	26	-1.0	-58.61	273.73	2.15	-56.46
CC(C)(C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1)C1CC1	REAL250004898446	0	32	-1.0	-56.54	300.91	2.68	-53.86
CC(C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1)C1CCC1	REAL250004898447	0	32	-1.0	-55.25	303.81	2.89	-52.36
N#CC1=C(S(=O)(=O)[N-]C(=O)C2CC23CC3)SC=C1	REAL250004898448	0	27	-1.0	-56.44	279.92	2.49	-53.95
CC1(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=CS2)CC1F	REAL250004898449	0	26	-1.0	-60.59	271.86	1.80	-58.79
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898450	0	32	-1.0	-54.29	302.25	2.38	-51.91
N#CC1=C(S(=O)(=O)[N-]C(=O)C2(F)CC2)SC=C1	REAL250004898451	0	23	-1.0	-52.76	254.13	1.06	-51.70
COC1(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=CS2)CC1	REAL250004898452	0	27	-1.0	-53.94	277.81	0.20	-53.74
N#CC1=C(S(=O)(=O)[N-]C(=O)C2CCC(=O)C2)SC=C1	REAL250004898453	0	28	-1.0	-52.17	283.99	1.24	-50.93
N#CCCCCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898454	0	29	-1.0	-54.68	300.80	2.30	-52.38
N#CC1=C(S(=O)(=O)[N-]C(=O)C2(CF)CC2)SC=C1	REAL250004898455	0	26	-1.0	-51.85	271.90	1.78	-50.07
N#CC1=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC3)SC=C1	REAL250004898456	0	28	-1.0	-57.54	283.73	0.21	-57.33
N#CC1=C(S(=O)(=O)[N-]C(=O)C2CC3CC3C2)SC=C1	REAL250004898457	0	30	-1.0	-55.51	291.26	2.86	-52.65
CC1(C)CCC1C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898458	0	32	-1.0	-54.35	299.18	2.48	-51.87
CCCC=CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898459	0	29	-1.0	-55.47	293.10	2.39	-53.08
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898460	0	26	-1.0	-59.08	276.18	1.20	-57.88
CCCC(OC)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907839	0	34	-1.0	-53.42	313.50	0.85	-52.57
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)=N1	REAL250004907840	0	28	-1.0	-61.31	283.11	-0.58	-61.89
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907841	0	34	-1.0	-52.07	316.43	2.37	-49.70
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=CN=CS2)=C1	REAL250004907842	0	24	-1.0	-51.34	265.42	-1.17	-52.51
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)CCCC2CC2)=C1	REAL250004907843	0	34	-1.0	-50.40	317.03	2.42	-47.98
CC1CC1CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907844	0	31	-1.0	-50.61	291.91	1.54	-49.07
CN1C=C(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)N=N1	REAL250004907845	0	27	-1.0	-55.89	278.63	-2.06	-57.95
CN1C=NC=C1C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907846	0	28	-1.0	-53.39	278.42	1.27	-52.12
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907847	0	32	-1.0	-50.17	306.29	1.59	-48.58
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2(F)CCOC2)=C1	REAL250004907848	0	29	-1.0	-49.08	282.60	-1.38	-50.46
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2(CCF)CC2)=C1	REAL250004907849	0	31	-1.0	-50.53	301.90	1.42	-49.11
CC(C)(C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1)C1CC1	REAL250004907850	0	34	-1.0	-52.21	305.59	1.83	-50.38
CC(C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1)C1CCC1	REAL250004907851	0	34	-1.0	-51.12	308.49	2.02	-49.10
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])=C1	REAL250004907852	0	27	-1.0	-46.38	281.11	0.51	-45.87
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CC23CC3)=C1	REAL250004907853	0	29	-1.0	-52.77	284.60	1.63	-51.14
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C(F)=C2CCC2)=C1	REAL250004907854	0	29	-1.0	-52.11	287.11	1.45	-50.66
CC1(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)CC1F	REAL250004907855	0	28	-1.0	-56.24	276.53	0.94	-55.30
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907856	0	34	-1.0	-50.36	307.66	1.45	-48.91
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2(F)CC2)=C1	REAL250004907857	0	25	-1.0	-50.10	259.59	0.14	-49.96
COC1(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)CC1	REAL250004907858	0	29	-1.0	-50.71	283.27	-0.73	-51.44
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CCC(=O)C2)=C1	REAL250004907859	0	30	-1.0	-48.59	288.68	0.38	-48.21
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2(CF)CCC2)=C1	REAL250004907860	0	31	-1.0	-54.30	292.24	1.49	-52.81
N#CCCCCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907861	0	31	-1.0	-51.04	306.24	1.38	-49.66
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2(CF)CC2)=C1	REAL250004907862	0	28	-1.0	-55.05	276.05	1.23	-53.82
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC3)=C1	REAL250004907863	0	30	-1.0	-49.82	288.38	-0.59	-50.41
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907864	0	36	-1.0	-52.24	318.55	1.76	-50.48
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CC3CC3C2)=C1	REAL250004907865	0	32	-1.0	-52.01	294.91	1.97	-50.04
CC1(C)CCC1C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907866	0	34	-1.0	-52.37	307.21	1.57	-50.80
CCCC=CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907867	0	31	-1.0	-52.36	298.58	1.46	-50.90
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907868	0	28	-1.0	-54.76	280.87	0.35	-54.41
COCC(OC)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907869	0	32	-1.0	-51.32	305.83	-1.15	-52.47
COC1CC(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)C1	REAL250004907870	0	32	-1.0	-53.80	301.83	-0.39	-54.19
CC(CF)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907871	0	27	-1.0	-45.88	268.73	0.09	-45.79
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2COC(=O)N2)=C1	REAL250004907872	0	27	-1.0	-49.53	274.02	-4.03	-53.56
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3COC[C@@H]32)=C1	REAL250004907873	0	30	-1.0	-51.55	287.82	-0.46	-52.01
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)=C1	REAL250004907874	0	32	-1.0	-51.76	296.84	1.93	-49.83
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)=C1	REAL250004907875	0	32	-1.0	-51.36	300.73	2.05	-49.31
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907876	0	27	-1.0	-48.53	275.70	-0.28	-48.81
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)O2)=C1	REAL250004907877	0	28	-1.0	-52.44	280.73	0.59	-51.85
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907878	0	34	-1.0	-54.74	310.70	0.77	-53.97
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=CC=CN=N2)=C1	REAL250004907879	0	26	-1.0	-56.09	270.14	-1.23	-57.32
COCC=CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907880	0	29	-1.0	-53.23	289.34	-1.03	-54.26
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907881	0	27	-1.0	-56.90	274.99	-0.43	-57.33
CN1N=NC(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)=N1	REAL250004907882	0	26	-1.0	-54.58	272.95	-2.66	-57.24
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)=C1	REAL250004907883	0	28	-1.0	-54.62	283.58	0.36	-54.26
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)NC=N1	REAL250004907884	0	28	-1.0	-52.17	278.40	-0.28	-52.45
CCCC(CC)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907885	0	36	-1.0	-50.17	318.42	2.64	-47.53
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907886	0	34	-1.0	-48.40	304.25	1.60	-46.80
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)COC2CC2)=C1	REAL250004907887	0	29	-1.0	-53.42	286.57	0.50	-52.92
CC1COC(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)C1	REAL250004907888	0	32	-1.0	-54.75	299.20	0.52	-54.23
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)=C1	REAL250004907889	0	32	-1.0	-52.50	297.09	2.31	-50.19
C#CCSCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907890	0	27	-1.0	-52.54	292.74	1.15	-51.39
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=NC=CC=N2)=C1	REAL250004907891	0	26	-1.0	-61.07	270.75	-0.94	-62.01
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC2=CON=C2)=C1	REAL250004907892	0	27	-1.0	-49.82	276.63	-0.24	-50.06
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)=C1	REAL250004907893	0	32	-1.0	-54.12	297.61	1.94	-52.18
CC1(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)C=CCC1	REAL250004907894	0	32	-1.0	-51.52	297.84	1.61	-49.91
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907895	0	34	-1.0	-50.16	313.28	1.91	-48.25
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=CC=C(F)O2)=C1	REAL250004907896	0	25	-1.0	-48.76	268.12	-0.22	-48.98
CC1(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)CC=CC1	REAL250004907897	0	32	-1.0	-51.40	296.80	1.66	-49.74
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907898	0	31	-1.0	-51.64	302.01	-2.37	-54.01
CC1(CCC(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)CC1	REAL250004907899	0	34	-1.0	-50.25	311.10	2.06	-48.19
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CCC2F)=C1	REAL250004907900	0	28	-1.0	-50.14	275.00	0.74	-49.40
COC1(CC(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)CC1	REAL250004907901	0	32	-1.0	-52.14	301.75	-0.35	-52.49
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)=C1	REAL250004907902	0	28	-1.0	-52.43	280.12	0.96	-51.47
CC(C)(CF)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907903	0	30	-1.0	-46.17	287.82	0.60	-45.57
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CC=CCO2)=C1	REAL250004907904	0	30	-1.0	-53.94	288.47	0.57	-53.37
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC2CC(F)C2)=C1	REAL250004907905	0	31	-1.0	-52.99	296.07	1.53	-51.46
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907906	0	34	-1.0	-50.45	319.82	2.08	-48.37
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-])=C1	REAL250004907908	0	29	-1.0	-52.14	292.99	0.49	-51.65
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907910	0	31	-1.0	-50.04	298.32	1.30	-48.74
CCC(C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1)C(C)C	REAL250004907911	0	36	-1.0	-49.98	313.28	2.42	-47.56
CC(=CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1)C(C)C	REAL250004907912	0	34	-1.0	-52.31	309.97	1.86	-50.45
CC(C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1)=C1CC1	REAL250004907913	0	29	-1.0	-53.99	286.52	1.70	-52.29
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CC(F)C2)=C1	REAL250004907914	0	28	-1.0	-47.86	274.44	0.74	-47.12
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907915	0	27	-1.0	-49.40	270.35	0.12	-49.28
CC1CC(C)(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)C1	REAL250004907916	0	34	-1.0	-53.11	303.12	1.58	-51.53
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)CCO1	REAL250004907917	0	30	-1.0	-52.08	286.28	0.05	-52.03
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)CCC(N)=O)=C1	REAL250004907918	0	28	-1.0	-51.12	280.07	-3.86	-54.98
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CC2F)=C1	REAL250004907919	0	25	-1.0	-55.78	258.37	0.21	-55.57
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)CN2N=CN=N2)=C1	REAL250004907920	0	26	-1.0	-51.64	271.96	-1.47	-53.11
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907921	0	34	-1.0	-50.46	315.42	2.06	-48.40
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C=CC2CC2)=C1	REAL250004907922	0	29	-1.0	-52.49	287.20	1.55	-50.94
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C(F)CC2CC2)=C1	REAL250004907923	0	31	-1.0	-49.09	301.18	1.73	-47.36
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2COC(=O)N2)=C1	REAL250004907924	0	27	-1.0	-49.61	274.07	-4.03	-53.64
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2COC(=O)N2)=C1	REAL250004907925	0	27	-1.0	-49.58	274.02	-4.02	-53.60
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907926	0	32	-1.0	-53.62	303.02	2.26	-51.36
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)CCOC2CC2)=C1	REAL250004907927	0	32	-1.0	-48.41	307.52	0.19	-48.22
CC1(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)CC(F)C1	REAL250004907928	0	31	-1.0	-49.07	292.22	1.16	-47.91
CCSC(C)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907929	0	31	-1.0	-52.79	305.46	1.20	-51.59
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907930	0	28	-1.0	-52.30	273.55	0.82	-51.48
CC(C)CC(F)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907931	0	33	-1.0	-49.34	307.30	1.37	-47.97
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907932	0	28	-1.0	-48.40	293.73	1.17	-47.23
CCC(CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1)OC	REAL250004907933	0	34	-1.0	-51.66	310.99	0.59	-51.07
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907934	0	34	-1.0	-52.79	314.78	2.08	-50.71
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C23CC(C2)CO3)=C1	REAL250004907935	0	30	-1.0	-54.63	285.80	-0.69	-55.32
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)=C1	REAL250004907936	0	32	-1.0	-50.88	295.65	1.79	-49.09
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC2CC(=O)C2)=C1	REAL250004907937	0	30	-1.0	-50.83	292.28	0.52	-50.31
CC(C)(CC#N)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907938	0	31	-1.0	-44.18	299.85	0.71	-43.47
CC1(F)CC(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)C1	REAL250004907939	0	31	-1.0	-48.60	296.57	1.28	-47.32
CCSCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907940	0	28	-1.0	-51.43	286.95	0.63	-50.80
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)O1	REAL250004907941	0	32	-1.0	-55.41	299.74	0.70	-54.71
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC23CC(C2)C3)=C1	REAL250004907942	0	32	-1.0	-51.92	296.18	2.01	-49.91
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907943	0	32	-1.0	-52.73	312.24	2.12	-50.61
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC2CC=CC2)=C1	REAL250004907944	0	32	-1.0	-50.88	297.68	1.89	-48.99
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)CCCCCF)=C1	REAL250004907945	0	33	-1.0	-51.33	313.48	1.78	-49.55
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CC(=O)CO2)=C1	REAL250004907946	0	28	-1.0	-50.17	281.50	-1.04	-51.21
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](F)C3)=C1	REAL250004907947	0	29	-1.0	-55.07	287.20	1.44	-53.63
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=CCCOC2)=C1	REAL250004907948	0	30	-1.0	-52.35	286.32	-0.42	-52.77
C=CC1(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)CCC1	REAL250004907949	0	32	-1.0	-53.27	297.45	1.90	-51.37
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=CC(C#N)=CC=N3)C[C@H]12	REAL250004907950	0	32	-1.0	-53.91	301.01	1.90	-52.01
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2COC(=O)O2)=C1	REAL250004907951	0	26	-1.0	-51.23	271.02	-0.25	-51.48
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907952	0	28	-1.0	-52.88	274.58	-0.54	-53.42
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)=C1	REAL250004907953	0	32	-1.0	-53.04	291.74	1.75	-51.29
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)=C1	REAL250004907954	0	25	-1.0	-50.35	263.65	0.35	-50.00
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)=C1	REAL250004907955	0	25	-1.0	-50.36	263.64	0.35	-50.01
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CC(C#N)=CC=N3)C[C@@H]12	REAL250004907956	0	32	-1.0	-54.18	301.55	2.00	-52.18
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)O2)=C1	REAL250004907957	0	28	-1.0	-56.31	280.00	0.72	-55.59
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C(F)C2CCC2)=C1	REAL250004907958	0	31	-1.0	-49.50	291.72	1.43	-48.07
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C23CC(C2)OC3)=C1	REAL250004907959	0	30	-1.0	-50.04	286.01	-0.84	-50.88
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)[C@H]1C	REAL250004907960	0	31	-1.0	-51.02	284.88	1.29	-49.73
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907961	0	32	-1.0	-53.10	293.86	-0.68	-53.78
CC(C)(F)CCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907962	0	33	-1.0	-50.28	307.91	1.40	-48.88
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)CN2C=NC=N2)=C1	REAL250004907963	0	27	-1.0	-55.52	276.60	1.23	-54.29
C#CCOCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907964	0	27	-1.0	-54.68	282.79	0.18	-54.50
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907965	0	27	-1.0	-53.73	275.81	1.26	-52.47
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)=C1	REAL250004907966	0	26	-1.0	-50.21	266.87	-4.33	-54.54
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C=CC2CCC2)=C1	REAL250004907967	0	32	-1.0	-52.53	303.63	2.08	-50.45
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)O1	REAL250004907968	0	27	-1.0	-52.11	278.39	-2.89	-55.00
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCOCC2)N=C1	REAL250004907969	0	32	-1.0	-48.02	294.83	-0.50	-48.52
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2)N=C1	REAL250004907970	0	27	-1.0	-48.72	274.20	-0.02	-48.74
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CO2)N=C1	REAL250004907971	0	25	-1.0	-51.23	261.65	-0.34	-51.57
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2)N=C1	REAL250004907972	0	25	-1.0	-48.36	252.11	0.15	-48.21
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2)N=C1	REAL250004907973	0	28	-1.0	-51.54	279.24	1.77	-49.77
CC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004907974	0	30	-1.0	-46.69	279.84	0.74	-45.95
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCCC2)N=C1	REAL250004907975	0	34	-1.0	-48.39	303.77	1.92	-46.47
CCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004907976	0	33	-1.0	-46.90	306.10	1.70	-45.20
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CSC=C2)N=C1	REAL250004907977	0	25	-1.0	-50.57	270.41	0.62	-49.95
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)C=CO1	REAL250004907978	0	28	-1.0	-50.39	281.58	0.49	-49.90
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2C=CCC2)N=C1	REAL250004907979	0	32	-1.0	-48.93	296.95	1.91	-47.02
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC=C2)N=C1	REAL250004907980	0	25	-1.0	-51.43	261.97	-0.35	-51.78
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC2)N=C1	REAL250004907981	0	28	-1.0	-48.62	267.74	0.64	-47.98
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC2)N=C1	REAL250004907982	0	31	-1.0	-48.25	285.97	1.26	-46.99
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CS2)N=C1	REAL250004907983	0	25	-1.0	-49.83	270.42	0.69	-49.14
CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004907984	0	33	-1.0	-45.59	294.80	1.26	-44.33
CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004907985	0	28	-1.0	-49.45	276.18	-0.28	-49.73
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004907986	0	28	-1.0	-49.02	271.08	0.67	-48.35
CC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004907987	0	33	-1.0	-47.01	302.17	1.43	-45.58
CN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)C=N1	REAL250004907988	0	28	-1.0	-50.53	283.63	-0.56	-51.09
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC=CCC2)N=C1	REAL250004907989	0	32	-1.0	-47.72	295.62	1.80	-45.92
N#CCSCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004907990	0	26	-1.0	-50.11	285.48	0.44	-49.67
CN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004907991	0	29	-1.0	-51.88	283.28	1.61	-50.27
COC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004907992	0	29	-1.0	-43.63	291.10	-3.53	-47.16
CSC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004907993	0	28	-1.0	-48.92	283.22	0.37	-48.55
CCSCCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004907994	0	31	-1.0	-45.16	307.80	1.49	-43.67
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COCCO2)N=C1	REAL250004907995	0	30	-1.0	-48.81	286.72	-1.24	-50.05
COCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004907996	0	31	-1.0	-48.58	296.77	-0.79	-49.37
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004907997	0	31	-1.0	-50.10	296.39	0.41	-49.69
CCOCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004907998	0	34	-1.0	-48.56	318.63	0.17	-48.39
CC(C)OCCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004907999	0	34	-1.0	-45.50	317.40	0.15	-45.35
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908000	0	29	-1.0	-56.06	284.58	0.23	-55.83
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)COCC2CC2)N=C1	REAL250004908001	0	32	-1.0	-49.92	307.85	1.30	-48.62
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCCC2)N=C1	REAL250004908002	0	34	-1.0	-47.65	305.46	2.02	-45.63
CC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908003	0	28	-1.0	-48.94	273.50	0.83	-48.11
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908004	0	33	-1.0	-46.94	296.40	1.90	-45.04
CCCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908005	0	36	-1.0	-46.75	327.59	2.48	-44.27
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908006	0	31	-1.0	-54.25	302.39	-2.31	-56.56
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCCO2)N=C1	REAL250004908007	0	32	-1.0	-53.00	297.69	0.44	-52.56
CCOC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908008	0	32	-1.0	-46.88	307.69	0.05	-46.83
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908009	0	31	-1.0	-46.31	300.53	-2.12	-48.43
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)O1	REAL250004908010	0	28	-1.0	-51.88	283.56	0.48	-51.40
C=CCSCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908011	0	29	-1.0	-47.94	298.94	1.25	-46.69
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)OC=C1	REAL250004908012	0	28	-1.0	-51.59	279.54	0.34	-51.25
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908013	0	31	-1.0	-56.57	298.64	-0.58	-57.15
CC(C)SCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908014	0	31	-1.0	-48.45	304.41	1.32	-47.13
CSCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908015	0	25	-1.0	-47.99	264.66	-0.20	-48.19
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908016	0	30	-1.0	-47.65	280.28	0.67	-46.98
CSCCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908017	0	28	-1.0	-44.83	286.34	0.61	-44.22
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908018	0	30	-1.0	-47.87	282.03	0.57	-47.30
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908019	0	27	-1.0	-47.06	262.15	0.03	-47.03
CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908020	0	30	-1.0	-46.98	284.60	0.92	-46.06
CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908021	0	27	-1.0	-46.79	263.10	0.13	-46.66
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC2)N=C1	REAL250004908022	0	28	-1.0	-47.38	272.53	0.91	-46.47
CCCSCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908023	0	31	-1.0	-48.01	307.63	1.49	-46.52
CC(=CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1)C1CC1	REAL250004908024	0	32	-1.0	-48.95	299.20	2.12	-46.83
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C=C2CCCC2)N=C1	REAL250004908025	0	32	-1.0	-50.11	296.32	1.97	-48.14
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908026	0	28	-1.0	-49.76	274.55	-0.56	-50.32
CCOC(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908027	0	34	-1.0	-50.08	317.48	1.25	-48.83
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908028	0	34	-1.0	-48.51	314.26	2.22	-46.29
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908029	0	28	-1.0	-49.76	274.55	-0.56	-50.32
CC(CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1)C1CC1	REAL250004908030	0	34	-1.0	-46.75	309.49	2.19	-44.56
CC(C)OCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908031	0	31	-1.0	-49.84	296.45	0.45	-49.39
C=CCCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908032	0	32	-1.0	-49.10	310.49	1.08	-48.02
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CNC(=O)C2)N=C1	REAL250004908033	0	29	-1.0	-45.13	282.13	-3.04	-48.17
CCCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908034	0	31	-1.0	-49.45	297.68	0.52	-48.93
COCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908035	0	34	-1.0	-46.56	318.27	-0.01	-46.57
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908036	0	31	-1.0	-49.70	295.62	0.29	-49.41
CN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908037	0	28	-1.0	-46.32	278.16	-0.09	-46.41
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908038	0	33	-1.0	-48.66	296.26	1.05	-47.61
COC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908039	0	31	-1.0	-48.76	294.41	0.00	-48.76
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908040	0	36	-1.0	-46.64	319.57	2.15	-44.49
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCOC2)N=C1	REAL250004908041	0	32	-1.0	-46.32	294.78	-0.48	-46.80
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CSC=N2)N=C1	REAL250004908042	0	24	-1.0	-53.57	264.95	-1.44	-55.01
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908043	0	31	-1.0	-50.00	292.61	1.55	-48.45
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)N=CO1	REAL250004908044	0	27	-1.0	-52.38	276.05	-2.98	-55.36
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)CCCC1	REAL250004908045	0	34	-1.0	-49.29	304.76	1.71	-47.58
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC=N2)N=C1	REAL250004908046	0	24	-1.0	-52.32	256.48	-3.83	-56.15
COCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908047	0	31	-1.0	-45.39	294.99	-0.87	-46.26
C=CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908048	0	29	-1.0	-49.48	289.08	0.29	-49.19
CCCCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908049	0	34	-1.0	-49.31	319.17	1.30	-48.01
CSCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908050	0	31	-1.0	-45.32	304.75	1.17	-44.15
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908051	0	28	-1.0	-46.52	275.91	0.70	-45.82
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CC2)N=C1	REAL250004908052	0	31	-1.0	-46.95	294.71	1.70	-45.25
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908053	0	33	-1.0	-47.07	296.18	1.23	-45.84
CC(C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1)C(C)(C)C	REAL250004908054	0	36	-1.0	-46.27	308.07	1.60	-44.67
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908055	0	31	-1.0	-51.03	288.05	-0.10	-51.13
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908056	0	33	-1.0	-47.75	301.77	1.42	-46.33
CC(C)(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908057	0	36	-1.0	-47.25	318.33	1.82	-45.43
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC=CC2)N=C1	REAL250004908058	0	29	-1.0	-47.42	277.12	1.16	-46.26
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCOC2)N=C1	REAL250004908059	0	32	-1.0	-47.15	295.97	-0.57	-47.72
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC2)N=C1	REAL250004908060	0	31	-1.0	-47.69	289.50	1.44	-46.25
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908061	0	36	-1.0	-45.60	309.02	1.74	-43.86
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908062	0	28	-1.0	-49.11	276.28	0.74	-48.37
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)CC1	REAL250004908063	0	31	-1.0	-50.12	294.44	1.34	-48.78
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CCC2)N=C1	REAL250004908064	0	34	-1.0	-47.17	311.33	2.22	-44.95
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COCC2)N=C1	REAL250004908065	0	27	-1.0	-49.32	269.36	-0.76	-50.08
CC(C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1)C1CC1	REAL250004908066	0	31	-1.0	-48.14	291.44	1.47	-46.67
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)CCC1	REAL250004908067	0	34	-1.0	-50.14	306.12	1.62	-48.52
CCOCCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908068	0	31	-1.0	-45.25	297.13	-0.59	-45.84
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)CCC1	REAL250004908069	0	31	-1.0	-49.26	286.96	1.17	-48.09
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908070	0	31	-1.0	-46.88	297.41	1.48	-45.40
CCCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)CC1	REAL250004908071	0	34	-1.0	-50.56	316.77	2.05	-48.51
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCCC2)N=C1	REAL250004908072	0	29	-1.0	-50.66	279.65	1.25	-49.41
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)=C1	REAL250004908073	0	29	-1.0	-56.15	288.41	1.27	-54.88
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C=C2CCC2)N=C1	REAL250004908074	0	29	-1.0	-50.49	280.77	1.37	-49.12
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)CCCO1	REAL250004908075	0	32	-1.0	-50.61	296.30	-0.47	-51.08
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)COC1	REAL250004908076	0	32	-1.0	-49.57	297.58	-0.77	-50.34
COCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908077	0	34	-1.0	-47.89	312.78	-0.16	-48.05
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908078	0	34	-1.0	-48.55	305.80	2.01	-46.54
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908079	0	28	-1.0	-50.09	272.03	0.73	-49.36
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CCC3)N=C1	REAL250004908080	0	32	-1.0	-49.65	299.42	2.09	-47.56
CCC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908081	0	36	-1.0	-47.33	316.08	2.00	-45.33
CCC(=CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1)CC	REAL250004908082	0	34	-1.0	-48.44	311.34	2.17	-46.27
CC(C)C1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)CC1	REAL250004908083	0	34	-1.0	-49.98	305.83	1.83	-48.15
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCSC2)N=C1	REAL250004908084	0	29	-1.0	-43.78	284.45	0.97	-42.81
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)C1	REAL250004908085	0	31	-1.0	-48.29	288.07	1.25	-47.04
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)CC1	REAL250004908086	0	28	-1.0	-48.89	271.82	0.82	-48.07
CSC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908087	0	26	-1.0	-48.09	277.26	0.28	-47.81
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908088	0	31	-1.0	-48.40	288.73	1.37	-47.03
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908089	0	34	-1.0	-45.85	313.63	-0.24	-46.09
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CC=CO2)N=C1	REAL250004908090	0	28	-1.0	-49.38	282.36	0.49	-48.89
CSC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908091	0	31	-1.0	-49.03	302.15	1.18	-47.85
CCC(SC)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908092	0	31	-1.0	-49.22	301.47	1.30	-47.92
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCCO2)N=C1	REAL250004908093	0	32	-1.0	-51.09	295.85	0.75	-50.34
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)CCC1	REAL250004908094	0	32	-1.0	-50.77	296.61	1.95	-48.82
CCC(C)OCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908095	0	34	-1.0	-50.12	317.22	1.26	-48.86
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908096	0	31	-1.0	-48.41	288.72	1.36	-47.05
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)COC1	REAL250004908097	0	29	-1.0	-44.89	279.63	-1.56	-46.45
CC1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908098	0	34	-1.0	-49.25	305.67	1.80	-47.45
CC(C)(C)OCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908099	0	34	-1.0	-50.31	310.48	0.84	-49.47
C#CCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908100	0	32	-1.0	-46.94	311.88	2.22	-44.72
COCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)CC1	REAL250004908101	0	32	-1.0	-52.01	302.67	0.58	-51.43
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)OC=N1	REAL250004908102	0	27	-1.0	-48.64	274.31	-3.03	-51.67
C#CCOCCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908103	0	30	-1.0	-46.12	302.91	-0.05	-46.17
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)C1	REAL250004908104	0	34	-1.0	-48.49	305.27	1.87	-46.62
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2)N=C1	REAL250004908105	0	26	-1.0	-43.99	269.14	-0.22	-44.21
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908106	0	36	-1.0	-49.44	312.19	1.52	-47.92
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCOCC2)N=C1	REAL250004908107	0	30	-1.0	-49.51	286.31	-0.43	-49.94
CC#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908108	0	32	-1.0	-49.38	312.21	2.39	-46.99
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)CCOC1	REAL250004908109	0	32	-1.0	-49.73	294.73	-0.78	-50.51
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C=CCCC2)N=C1	REAL250004908110	0	32	-1.0	-48.55	295.99	1.76	-46.79
COC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)CCC1	REAL250004908111	0	32	-1.0	-48.54	297.54	-0.51	-49.05
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908112	0	28	-1.0	-45.35	280.26	-2.94	-48.29
COC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908113	0	34	-1.0	-48.31	316.32	-0.02	-48.33
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908114	0	36	-1.0	-47.07	314.19	1.86	-45.21
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908115	0	29	-1.0	-48.24	290.38	1.43	-46.81
CC1(CC(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)CC1	REAL250004908116	0	31	-1.0	-47.25	292.60	1.39	-45.86
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908117	0	33	-1.0	-46.76	298.07	1.40	-45.36
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908118	0	28	-1.0	-48.87	273.49	0.83	-48.04
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)=CO1	REAL250004908119	0	28	-1.0	-51.54	283.88	0.48	-51.06
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=NNC=C2)N=C1	REAL250004908120	0	28	-1.0	-54.97	280.68	-1.19	-56.16
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)CO1	REAL250004908121	0	32	-1.0	-45.53	296.52	-0.54	-46.07
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908122	0	30	-1.0	-47.66	288.86	0.67	-46.99
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=COC=C2)N=C1	REAL250004908123	0	28	-1.0	-48.60	282.35	0.31	-48.29
COC(C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1)C(C)C	REAL250004908124	0	34	-1.0	-48.35	311.00	1.45	-46.90
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CCCC2)N=C1	REAL250004908125	0	31	-1.0	-47.97	290.73	1.27	-46.70
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908126	0	28	-1.0	-48.93	273.49	0.83	-48.10
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908127	0	32	-1.0	-55.69	307.69	0.82	-54.87
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=NC=N2)N=C1	REAL250004908128	0	26	-1.0	-48.76	270.07	-0.32	-49.08
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(F)C2)N=C1	REAL250004908129	0	31	-1.0	-47.78	291.15	1.32	-46.46
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CCC2)N=C1	REAL250004908130	0	28	-1.0	-47.41	275.57	0.64	-46.77
CCCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908131	0	36	-1.0	-47.62	323.27	2.21	-45.41
CN1N=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908132	0	27	-1.0	-42.72	273.18	-1.49	-44.21
COC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908133	0	34	-1.0	-50.33	304.15	0.65	-49.68
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NC=CS2)N=C1	REAL250004908134	0	24	-1.0	-49.93	265.67	-1.31	-51.24
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908135	0	31	-1.0	-39.78	294.08	0.87	-38.91
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908136	0	34	-1.0	-47.42	305.07	-0.35	-47.77
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(F)F)N=C1	REAL250004908137	0	27	-1.0	-46.00	275.76	0.41	-45.59
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908138	0	31	-1.0	-50.43	293.01	1.44	-48.99
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2OCCO2)N=C1	REAL250004908139	0	30	-1.0	-49.77	288.72	-1.13	-50.90
COC(C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1)C1CC1	REAL250004908140	0	32	-1.0	-49.95	306.71	1.00	-48.95
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCOC2)N=C1	REAL250004908141	0	32	-1.0	-47.53	296.33	-0.51	-48.04
CSC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)CC1	REAL250004908142	0	29	-1.0	-47.97	296.05	1.32	-46.65
CCC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908143	0	36	-1.0	-47.04	320.40	2.09	-44.95
CC1(C)CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)C1	REAL250004908144	0	34	-1.0	-48.62	308.62	1.76	-46.86
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)COC(F)F)N=C1	REAL250004908145	0	25	-1.0	-47.58	265.92	-0.89	-48.47
CN1N=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)=N1	REAL250004908146	0	27	-1.0	-49.94	277.98	-2.20	-52.14
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908147	0	31	-1.0	-49.06	294.89	1.59	-47.47
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2(F)F)N=C1	REAL250004908148	0	25	-1.0	-46.28	265.12	0.30	-45.98
CC(C)CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908149	0	36	-1.0	-47.07	323.67	2.20	-44.87
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NSC=C2)N=C1	REAL250004908150	0	24	-1.0	-51.87	264.22	-0.90	-52.77
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908151	0	30	-1.0	-52.00	302.18	0.95	-51.05
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908152	0	31	-1.0	-48.73	292.77	1.44	-47.29
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908153	0	31	-1.0	-47.79	290.79	0.96	-46.83
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CSC2CC2)N=C1	REAL250004908154	0	29	-1.0	-48.05	296.71	1.51	-46.54
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)N=C1	REAL250004908155	0	32	-1.0	-49.20	305.79	2.40	-46.80
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908156	0	34	-1.0	-48.17	311.19	1.66	-46.51
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908157	0	31	-1.0	-48.45	289.42	1.59	-46.86
N#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908158	0	28	-1.0	-50.49	283.95	0.65	-49.84
CCCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908160	0	34	-1.0	-50.10	312.71	0.90	-49.20
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)=N1	REAL250004908161	0	28	-1.0	-57.89	283.08	-0.58	-58.47
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908162	0	34	-1.0	-48.87	316.41	2.37	-46.50
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=CS2)N=C1	REAL250004908163	0	24	-1.0	-48.21	265.38	-1.18	-49.39
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC2CC2)N=C1	REAL250004908164	0	34	-1.0	-47.11	316.99	2.43	-44.68
CC1CC1CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908165	0	31	-1.0	-47.65	293.92	1.58	-46.07
CN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)N=N1	REAL250004908166	0	27	-1.0	-52.72	278.60	-2.06	-54.78
CN1C=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908167	0	28	-1.0	-50.06	278.36	1.27	-48.79
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908168	0	32	-1.0	-46.77	305.49	1.65	-45.12
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CCOC2)N=C1	REAL250004908169	0	29	-1.0	-45.61	281.79	-1.32	-46.93
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(CCF)CC2)N=C1	REAL250004908170	0	31	-1.0	-47.42	301.86	1.43	-45.99
CC(C)(C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1)C1CC1	REAL250004908171	0	34	-1.0	-49.00	305.56	1.82	-47.18
CC(C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1)C1CCC1	REAL250004908172	0	34	-1.0	-47.94	308.44	2.02	-45.92
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])N=C1	REAL250004908173	0	27	-1.0	-43.00	281.08	0.51	-42.49
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CC3)N=C1	REAL250004908174	0	29	-1.0	-49.37	284.56	1.62	-47.75
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)=C2CCC2)N=C1	REAL250004908175	0	29	-1.0	-48.81	287.08	1.44	-47.37
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)CC1F	REAL250004908176	0	28	-1.0	-44.87	278.03	0.90	-43.97
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908177	0	34	-1.0	-47.21	306.88	1.51	-45.70
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CC2)N=C1	REAL250004908178	0	25	-1.0	-47.19	259.56	0.15	-47.04
COC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)CC1	REAL250004908179	0	29	-1.0	-48.27	284.30	-0.95	-49.22
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(=O)C2)N=C1	REAL250004908180	0	30	-1.0	-45.76	288.63	0.37	-45.39
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(CF)CCC2)N=C1	REAL250004908181	0	31	-1.0	-44.55	291.18	1.21	-43.34
N#CCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908182	0	31	-1.0	-47.94	305.45	1.43	-46.51
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(CF)CC2)N=C1	REAL250004908183	0	28	-1.0	-51.54	276.78	1.17	-50.37
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC3)N=C1	REAL250004908184	0	30	-1.0	-49.98	288.38	-0.65	-50.63
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908185	0	36	-1.0	-48.71	317.76	1.82	-46.89
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3CC3C2)N=C1	REAL250004908186	0	32	-1.0	-48.73	294.86	1.97	-46.76
CC1(C)CCC1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908187	0	34	-1.0	-49.49	305.05	1.62	-47.87
CCCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908188	0	31	-1.0	-48.91	297.78	1.52	-47.39
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908189	0	28	-1.0	-51.40	280.83	0.34	-51.06
COCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908190	0	32	-1.0	-47.94	305.04	-1.09	-49.03
COC1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)C1	REAL250004908191	0	32	-1.0	-47.64	301.72	-0.37	-48.01
CC(CF)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908192	0	27	-1.0	-42.77	268.13	0.15	-42.62
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2COC(=O)N2)N=C1	REAL250004908193	0	27	-1.0	-46.29	274.76	-4.07	-50.36
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3COC[C@@H]32)N=C1	REAL250004908194	0	30	-1.0	-48.24	287.78	-0.46	-48.70
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)N=C1	REAL250004908195	0	32	-1.0	-48.21	296.03	1.99	-46.22
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)N=C1	REAL250004908196	0	32	-1.0	-48.96	300.27	2.02	-46.94
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908197	0	27	-1.0	-45.43	275.70	-0.28	-45.71
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)O2)N=C1	REAL250004908198	0	28	-1.0	-51.60	280.87	0.68	-50.92
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908199	0	34	-1.0	-51.23	309.90	0.83	-50.40
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=N2)N=C1	REAL250004908200	0	26	-1.0	-52.76	270.10	-1.23	-53.99
COCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908201	0	29	-1.0	-49.88	288.55	-0.98	-50.86
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908202	0	27	-1.0	-53.45	274.95	-0.44	-53.89
CN1N=NC(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)=N1	REAL250004908203	0	26	-1.0	-51.42	272.90	-2.66	-54.08
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)=C1	REAL250004908204	0	28	-1.0	-51.34	283.55	0.35	-50.99
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)NC=N1	REAL250004908205	0	28	-1.0	-48.97	278.37	-0.28	-49.25
CCCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908206	0	36	-1.0	-47.06	317.90	2.67	-44.39
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908207	0	34	-1.0	-45.02	303.46	1.65	-43.37
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)COC2CC2)N=C1	REAL250004908208	0	29	-1.0	-50.26	286.54	0.50	-49.76
CC1COC(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)C1	REAL250004908209	0	32	-1.0	-51.33	298.53	0.61	-50.72
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)N=C1	REAL250004908210	0	32	-1.0	-49.07	297.06	2.32	-46.75
C#CCSCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908211	0	27	-1.0	-49.23	291.90	1.22	-48.01
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NC=CC=N2)N=C1	REAL250004908212	0	26	-1.0	-57.62	270.70	-0.94	-58.56
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CON=C2)N=C1	REAL250004908213	0	27	-1.0	-46.62	276.59	-0.24	-46.86
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)N=C1	REAL250004908214	0	32	-1.0	-50.96	298.32	1.90	-49.06
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)C=CCC1	REAL250004908215	0	32	-1.0	-49.08	297.06	1.68	-47.40
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908216	0	34	-1.0	-46.10	313.16	1.97	-44.13
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(F)O2)N=C1	REAL250004908217	0	25	-1.0	-45.58	268.08	-0.22	-45.80
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)CC=CC1	REAL250004908218	0	32	-1.0	-48.32	296.77	1.67	-46.65
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908219	0	31	-1.0	-48.52	301.21	-2.32	-50.84
CC1(CCC(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)CC1	REAL250004908220	0	34	-1.0	-47.10	311.06	2.06	-45.04
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC2F)N=C1	REAL250004908221	0	28	-1.0	-51.89	274.09	0.70	-51.19
COC1(CC(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)CC1	REAL250004908222	0	32	-1.0	-49.09	301.72	-0.35	-49.44
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)N=C1	REAL250004908223	0	28	-1.0	-51.29	280.14	0.96	-50.33
CC(C)(CF)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908224	0	30	-1.0	-43.11	287.03	0.65	-42.46
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC=CCO2)N=C1	REAL250004908225	0	30	-1.0	-50.57	287.67	0.63	-49.94
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC(F)C2)N=C1	REAL250004908226	0	31	-1.0	-46.15	296.06	1.53	-44.62
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908227	0	34	-1.0	-47.01	319.06	2.14	-44.87
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)N=C1	REAL250004908228	0	26	-1.0	-43.41	273.16	0.57	-42.84
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-])N=C1	REAL250004908229	0	29	-1.0	-48.90	292.20	0.54	-48.36
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908231	0	31	-1.0	-46.68	297.26	1.35	-45.33
CCC(C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1)C(C)C	REAL250004908232	0	36	-1.0	-46.19	312.03	2.53	-43.66
CC(=CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1)C(C)C	REAL250004908233	0	34	-1.0	-48.76	309.59	1.93	-46.83
CC(C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1)=C1CC1	REAL250004908234	0	29	-1.0	-50.59	286.50	1.69	-48.90
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(F)C2)N=C1	REAL250004908235	0	28	-1.0	-48.72	274.98	0.76	-47.96
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908236	0	27	-1.0	-45.69	269.58	0.18	-45.51
CC1CC(C)(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)C1	REAL250004908237	0	34	-1.0	-49.61	303.10	1.58	-48.03
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)CCO1	REAL250004908238	0	30	-1.0	-49.13	287.03	-0.01	-49.14
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(N)=O)N=C1	REAL250004908239	0	28	-1.0	-48.02	279.28	-3.80	-51.82
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2F)N=C1	REAL250004908240	0	25	-1.0	-44.15	258.92	0.25	-43.90
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CN2N=CN=N2)N=C1	REAL250004908241	0	26	-1.0	-48.68	271.93	-1.47	-50.15
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908242	0	34	-1.0	-47.08	315.13	2.14	-44.94
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2CC2)N=C1	REAL250004908243	0	29	-1.0	-49.23	287.16	1.55	-47.68
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)CC2CC2)N=C1	REAL250004908244	0	31	-1.0	-46.33	301.15	1.72	-44.61
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COC(=O)N2)N=C1	REAL250004908245	0	27	-1.0	-46.38	274.81	-4.09	-50.47
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2COC(=O)N2)N=C1	REAL250004908246	0	27	-1.0	-46.70	273.98	-4.03	-50.73
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908247	0	32	-1.0	-50.30	302.95	2.27	-48.03
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CCOC2CC2)N=C1	REAL250004908248	0	32	-1.0	-45.35	307.49	0.19	-45.16
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)CC(F)C1	REAL250004908249	0	31	-1.0	-54.40	291.54	1.30	-53.10
CCSC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908250	0	31	-1.0	-49.41	304.59	1.26	-48.15
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908251	0	28	-1.0	-48.87	273.49	0.83	-48.04
CC(C)CC(F)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908252	0	33	-1.0	-46.55	308.27	1.45	-45.10
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908253	0	28	-1.0	-44.97	292.93	1.23	-43.74
CCC(CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1)OC	REAL250004908254	0	34	-1.0	-48.41	310.20	0.64	-47.77
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908255	0	34	-1.0	-49.20	313.96	2.14	-47.06
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C2)CO3)N=C1	REAL250004908256	0	30	-1.0	-51.73	285.76	-0.69	-52.42
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)N=C1	REAL250004908257	0	32	-1.0	-47.73	295.54	1.80	-45.93
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC(=O)C2)N=C1	REAL250004908258	0	30	-1.0	-47.85	292.25	0.52	-47.33
CC(C)(CC#N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908259	0	31	-1.0	-41.19	299.07	0.76	-40.43
CC1(F)CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)C1	REAL250004908260	0	31	-1.0	-45.53	295.77	1.34	-44.19
CCSCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908261	0	28	-1.0	-48.09	286.13	0.69	-47.40
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)O1	REAL250004908262	0	32	-1.0	-52.11	298.94	0.76	-51.35
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CC23CC(C2)C3)N=C1	REAL250004908263	0	32	-1.0	-48.54	295.38	2.07	-46.47
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908264	0	32	-1.0	-49.43	311.45	2.18	-47.25
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC=CC2)N=C1	REAL250004908265	0	32	-1.0	-47.83	297.64	1.89	-45.94
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCCCF)N=C1	REAL250004908266	0	33	-1.0	-48.02	312.69	1.84	-46.18
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(=O)CO2)N=C1	REAL250004908267	0	28	-1.0	-47.02	280.69	-0.98	-48.00
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](F)C3)N=C1	REAL250004908268	0	29	-1.0	-51.66	287.95	1.39	-50.27
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCCOC2)N=C1	REAL250004908269	0	30	-1.0	-49.32	286.29	-0.43	-49.75
C=CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)CCC1	REAL250004908270	0	32	-1.0	-49.83	297.42	1.90	-47.93
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=CC=C(C#N)C=N3)C[C@H]12	REAL250004908271	0	32	-1.0	-50.42	300.22	1.95	-48.47
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COC(=O)O2)N=C1	REAL250004908272	0	26	-1.0	-48.24	270.21	-0.19	-48.43
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908273	0	28	-1.0	-49.72	274.53	-0.54	-50.26
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)N=C1	REAL250004908274	0	32	-1.0	-48.93	295.36	1.85	-47.08
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)N=C1	REAL250004908275	0	25	-1.0	-47.49	263.61	0.35	-47.14
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)N=C1	REAL250004908276	0	25	-1.0	-46.98	263.61	0.35	-46.63
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CC=C(C#N)C=N3)C[C@@H]12	REAL250004908277	0	32	-1.0	-50.97	301.56	1.99	-48.98
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)O2)N=C1	REAL250004908278	0	28	-1.0	-53.34	279.98	0.71	-52.63
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)C2CCC2)N=C1	REAL250004908279	0	31	-1.0	-46.99	293.85	1.42	-45.57
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C2)OC3)N=C1	REAL250004908280	0	30	-1.0	-47.12	285.82	-0.84	-47.96
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)[C@H]1C	REAL250004908281	0	31	-1.0	-47.81	282.54	1.31	-46.50
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908282	0	32	-1.0	-49.94	294.55	-0.73	-50.67
CC(C)(F)CCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908283	0	33	-1.0	-47.13	307.11	1.46	-45.67
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CN2C=NC=N2)N=C1	REAL250004908284	0	27	-1.0	-52.81	276.62	1.23	-51.58
C#CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908285	0	27	-1.0	-51.31	281.96	0.25	-51.06
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250004908286	0	27	-1.0	-50.32	274.99	1.32	-49.00
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)N=C1	REAL250004908287	0	26	-1.0	-46.68	266.83	-4.32	-51.00
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2CCC2)N=C1	REAL250004908288	0	32	-1.0	-49.29	303.60	2.08	-47.21
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)O1	REAL250004908289	0	27	-1.0	-48.90	278.36	-2.90	-51.80
O=C([N-]S(=O)(=O)CC1C2CC3CC(C2)CC1C3)C1CC1	REAL250004908290	0	42	-1.0	-52.44	311.65	4.77	-47.67
CC(=O)[N-]S(=O)(=O)CC1C2CC3CC(C2)CC1C3	REAL250004908291	0	38	-1.0	-50.15	280.82	3.18	-46.97
CC(C)C(=O)[N-]S(=O)(=O)CC1C2CC3CC(C2)CC1C3	REAL250004908292	0	44	-1.0	-51.02	321.68	4.64	-46.38
CCCC(=O)[N-]S(=O)(=O)CC1C2CC3CC(C2)CC1C3	REAL250004908293	0	44	-1.0	-50.69	322.63	4.74	-45.95
CCC(=O)[N-]S(=O)(=O)CC1C2CC3CC(C2)CC1C3	REAL250004908294	0	41	-1.0	-50.30	301.13	3.98	-46.32
O=C([N-]S(=O)(=O)C1=NN(C2=CC=CC=C2)C=C1)C1CC1	REAL250004908295	0	32	-1.0	-58.32	296.28	2.60	-55.72
CC(=O)[N-]S(=O)(=O)C1=NN(C2=CC=CC=C2)C=C1	REAL250004908296	0	28	-1.0	-55.89	265.45	1.00	-54.89
CC(C)C(=O)[N-]S(=O)(=O)C1=NN(C2=CC=CC=C2)C=C1	REAL250004908297	0	34	-1.0	-56.91	306.31	2.48	-54.43
CCCC(=O)[N-]S(=O)(=O)C1=NN(C2=CC=CC=C2)C=C1	REAL250004908298	0	34	-1.0	-56.57	307.26	2.58	-53.99
CCC(=O)[N-]S(=O)(=O)C1=NN(C2=CC=CC=C2)C=C1	REAL250004908299	0	31	-1.0	-56.30	285.76	1.82	-54.48
CC1(C)COCC(CS(=O)(=O)[N-]C(=O)C2CC2)O1	REAL250004908300	0	36	-1.0	-54.66	301.28	0.65	-54.01
CC(C)CC(=O)[N-]S(=O)(=O)CC1COCC(C)(C)O1	REAL250004908301	0	41	-1.0	-52.65	328.94	1.21	-51.44
CC1(C)COCC(CS(=O)(=O)[N-]C(=O)C2CCC2)O1	REAL250004908302	0	39	-1.0	-54.74	317.02	1.32	-53.42
CCOCC(=O)[N-]S(=O)(=O)CC1COCC(C)(C)O1	REAL250004908303	0	39	-1.0	-55.93	325.30	0.10	-55.83
CC(C)=CC(=O)[N-]S(=O)(=O)CC1COCC(C)(C)O1	REAL250004908304	0	39	-1.0	-55.24	320.20	1.14	-54.10
CC1CC1C(=O)[N-]S(=O)(=O)CC1COCC(C)(C)O1	REAL250004908305	0	39	-1.0	-55.34	322.61	1.34	-54.00
CSCC(=O)[N-]S(=O)(=O)CC1COCC(C)(C)O1	REAL250004908306	0	36	-1.0	-54.13	313.78	0.31	-53.82
CCC(C)C(=O)[N-]S(=O)(=O)CC1COCC(C)(C)O1	REAL250004908307	0	41	-1.0	-53.88	329.39	1.18	-52.70
CC(=O)[N-]S(=O)(=O)CC1COCC(C)(C)O1	REAL250004908308	0	32	-1.0	-52.44	270.41	-0.90	-53.34
CC(C)(C)C(=O)[N-]S(=O)(=O)CC1COCC(C)(C)O1	REAL250004908309	0	41	-1.0	-54.21	331.15	1.09	-53.12
CC(C)C(=O)[N-]S(=O)(=O)CC1COCC(C)(C)O1	REAL250004908310	0	38	-1.0	-53.33	311.27	0.54	-52.79
CCCCC(=O)[N-]S(=O)(=O)CC1COCC(C)(C)O1	REAL250004908311	0	41	-1.0	-53.16	333.72	1.43	-51.73
CCCC(=O)[N-]S(=O)(=O)CC1COCC(C)(C)O1	REAL250004908312	0	38	-1.0	-52.95	312.22	0.65	-52.30
CC1(C)COCC(CS(=O)(=O)[N-]C(=O)CC2CC2)O1	REAL250004908313	0	39	-1.0	-53.57	321.69	1.39	-52.18
COC(C)C(=O)[N-]S(=O)(=O)CC1COCC(C)(C)O1	REAL250004908314	0	39	-1.0	-56.21	323.67	-0.15	-56.36
COC(C)C(=O)[N-]S(=O)(=O)CC1COCC(C)(C)O1	REAL250004908315	0	39	-1.0	-56.21	323.67	-0.15	-56.36
C=CCCC(=O)[N-]S(=O)(=O)CC1COCC(C)(C)O1	REAL250004908316	0	39	-1.0	-52.76	325.03	1.21	-51.55
CCC=CC(=O)[N-]S(=O)(=O)CC1COCC(C)(C)O1	REAL250004908317	0	39	-1.0	-55.59	325.40	1.26	-54.33
CC=C(C)C(=O)[N-]S(=O)(=O)CC1COCC(C)(C)O1	REAL250004908318	0	39	-1.0	-56.76	321.15	1.26	-55.50
CC1(C(=O)[N-]S(=O)(=O)CC2COCC(C)(C)O2)CC1	REAL250004908319	0	39	-1.0	-55.47	320.50	1.50	-53.97
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1COCC(C)(C)O1	REAL250004908320	0	39	-1.0	-55.38	322.17	1.49	-53.89
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1COCC(C)(C)O1	REAL250004908321	0	39	-1.0	-55.30	322.66	1.32	-53.98
CCC(=O)[N-]S(=O)(=O)CC1COCC(C)(C)O1	REAL250004908322	0	35	-1.0	-52.54	290.72	-0.12	-52.66
CC1(C)COCC(CS(=O)(=O)[N-]C(=O)C2(F)CC2)O1	REAL250004908323	0	36	-1.0	-52.43	307.47	0.87	-51.56
CC(CF)C(=O)[N-]S(=O)(=O)CC1COCC(C)(C)O1	REAL250004908324	0	38	-1.0	-48.43	317.25	0.66	-47.77
CCC(F)C(=O)[N-]S(=O)(=O)CC1COCC(C)(C)O1	REAL250004908325	0	38	-1.0	-52.17	318.69	0.69	-51.48
CC1(C)COCC(CS(=O)(=O)[N-]C(=O)C2CC2F)O1	REAL250004908326	0	36	-1.0	-49.80	308.07	0.74	-49.06
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1COCC(C)(C)O1	REAL250004908327	0	39	-1.0	-55.38	322.17	1.49	-53.89
CO[C@H](C)C(=O)[N-]S(=O)(=O)CC1COCC(C)(C)O1	REAL250004908328	0	39	-1.0	-56.23	323.70	-0.18	-56.41
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCOCC1	REAL250004908329	0	41	-1.0	-53.79	324.30	0.62	-53.17
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004908330	0	36	-1.0	-54.66	303.68	1.13	-53.53
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004908331	0	34	-1.0	-57.10	291.11	0.80	-56.30
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004908332	0	37	-1.0	-58.19	308.70	2.88	-55.31
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C)C	REAL250004908333	0	39	-1.0	-52.10	309.29	1.82	-50.28
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCCCC1	REAL250004908334	0	43	-1.0	-54.28	333.24	3.04	-51.24
CCCCCC(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250004908335	0	42	-1.0	-52.54	335.56	2.81	-49.73
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CSC=C1	REAL250004908336	0	34	-1.0	-56.94	299.86	1.76	-55.18
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1=C(C)OC=C1	REAL250004908337	0	37	-1.0	-56.28	309.43	1.54	-54.74
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004908338	0	41	-1.0	-54.81	326.42	2.99	-51.82
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004908339	0	34	-1.0	-57.89	291.43	0.79	-57.10
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCC1	REAL250004908340	0	37	-1.0	-54.34	297.25	1.76	-52.58
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004908341	0	40	-1.0	-54.24	314.12	2.36	-51.88
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C	REAL250004908342	0	40	-1.0	-56.90	324.75	3.50	-53.40
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=CS1	REAL250004908343	0	34	-1.0	-56.07	299.88	1.81	-54.26
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C)(C)C	REAL250004908344	0	42	-1.0	-50.77	324.26	2.28	-48.49
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1	REAL250004908345	0	40	-1.0	-59.02	330.10	3.55	-55.47
CCOCC(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250004908346	0	37	-1.0	-55.36	305.64	0.71	-54.65
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C=C(C)C	REAL250004908347	0	37	-1.0	-54.74	300.56	1.75	-52.99
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CCC(C)C	REAL250004908348	0	42	-1.0	-52.71	331.64	2.56	-50.15
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1	REAL250004908349	0	37	-1.0	-56.31	313.10	0.58	-55.73
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004908350	0	41	-1.0	-53.69	325.08	2.92	-50.77
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CSCC#N	REAL250004908351	0	35	-1.0	-55.55	314.95	1.56	-53.99
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=CN1C	REAL250004908352	0	38	-1.0	-58.69	312.78	2.74	-55.95
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CNC(=O)OC	REAL250004908353	0	38	-1.0	-48.77	320.57	-2.41	-51.18
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)SC	REAL250004908354	0	37	-1.0	-54.95	312.69	1.50	-53.45
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CCSCC	REAL250004908355	0	40	-1.0	-50.51	337.27	2.62	-47.89
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1COCCO1	REAL250004908356	0	39	-1.0	-54.45	316.18	-0.24	-54.69
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CCCOC	REAL250004908357	0	40	-1.0	-54.30	326.24	0.33	-53.97
CCOC(C)C(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250004908358	0	40	-1.0	-56.09	325.87	1.41	-54.68
CCOCCCC(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250004908359	0	43	-1.0	-54.22	348.09	1.29	-52.93
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CCOC(C)C	REAL250004908360	0	43	-1.0	-51.02	346.87	1.28	-49.74
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CNC=C1C	REAL250004908361	0	38	-1.0	-62.74	314.05	1.34	-61.40
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)COCC1CC1	REAL250004908362	0	41	-1.0	-55.94	337.32	2.29	-53.65
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1	REAL250004908363	0	40	-1.0	-58.47	330.10	3.56	-54.91
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CC1CCCC1	REAL250004908364	0	43	-1.0	-53.45	334.26	3.08	-50.37
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC1C	REAL250004908365	0	37	-1.0	-54.80	302.96	1.94	-52.86
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(CC)CC	REAL250004908366	0	42	-1.0	-52.55	325.59	3.07	-49.48
CCCCCCC(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250004908367	0	45	-1.0	-52.35	357.06	3.59	-48.76
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CCNC(C)=O	REAL250004908368	0	40	-1.0	-60.04	331.85	-1.19	-61.23
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CC1CCCO1	REAL250004908369	0	41	-1.0	-58.72	327.17	1.50	-57.22
CCOC1CC1C(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250004908370	0	41	-1.0	-52.47	337.16	1.17	-51.30
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)NC(C)=O	REAL250004908371	0	40	-1.0	-50.80	330.29	-0.98	-51.78
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C)O1	REAL250004908372	0	37	-1.0	-57.93	313.04	1.61	-56.32
C=CCSCC(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250004908373	0	38	-1.0	-53.87	328.40	2.38	-51.49
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1=C(C)C=CO1	REAL250004908374	0	37	-1.0	-57.43	309.01	1.44	-55.99
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CN(C)C(C)=O	REAL250004908375	0	40	-1.0	-60.89	328.65	0.55	-60.34
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CSC(C)C	REAL250004908376	0	40	-1.0	-54.27	333.87	2.45	-51.82
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CSC	REAL250004908377	0	34	-1.0	-53.50	294.13	0.92	-52.58
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)CC	REAL250004908378	0	39	-1.0	-53.29	309.75	1.79	-51.50
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CCSC	REAL250004908379	0	37	-1.0	-50.42	315.81	1.73	-48.69
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004908380	0	39	-1.0	-53.54	311.50	1.70	-51.84
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)C	REAL250004908381	0	36	-1.0	-52.65	291.60	1.16	-51.49
CCCCC(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250004908382	0	39	-1.0	-52.57	314.06	2.03	-50.54
CCCC(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250004908383	0	36	-1.0	-52.35	292.57	1.25	-51.10
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CC1CC1	REAL250004908384	0	37	-1.0	-53.06	302.01	2.03	-51.03
CCCSCC(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250004908385	0	40	-1.0	-53.62	337.09	2.60	-51.02
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C=C(C)C1CC1	REAL250004908386	0	41	-1.0	-54.82	328.66	3.18	-51.64
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C=C1CCCC1	REAL250004908387	0	41	-1.0	-56.68	326.50	3.08	-53.60
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)OC	REAL250004908388	0	37	-1.0	-55.67	304.02	0.46	-55.21
CCOC(CC)C(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250004908389	0	43	-1.0	-55.25	346.89	2.27	-52.98
CCCC(C)=CC(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250004908390	0	43	-1.0	-54.28	343.74	3.29	-50.99
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)OC	REAL250004908391	0	37	-1.0	-55.67	304.02	0.46	-55.21
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C)C1CC1	REAL250004908392	0	43	-1.0	-52.36	338.96	3.27	-49.09
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)COC(C)C	REAL250004908393	0	40	-1.0	-55.65	325.92	1.45	-54.20
C=CCCOCC(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250004908394	0	41	-1.0	-54.90	339.95	2.07	-52.83
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1CNC(=O)C1	REAL250004908395	0	38	-1.0	-49.37	311.61	-1.95	-51.32
CCCOCC(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250004908396	0	40	-1.0	-55.31	327.14	1.50	-53.81
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CCCCOC	REAL250004908397	0	43	-1.0	-51.91	347.74	1.11	-50.80
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(CC)OC	REAL250004908398	0	40	-1.0	-54.32	325.07	1.32	-53.00
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=NN1C	REAL250004908399	0	37	-1.0	-52.46	307.64	1.05	-51.41
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)(C)CC	REAL250004908400	0	42	-1.0	-54.45	325.73	2.19	-52.26
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C)OC	REAL250004908401	0	40	-1.0	-54.29	323.87	1.03	-53.26
CCCC(C)CC(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250004908402	0	45	-1.0	-52.20	349.02	3.25	-48.95
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCCOC1	REAL250004908403	0	41	-1.0	-51.73	324.24	0.64	-51.09
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CSC=N1	REAL250004908404	0	33	-1.0	-59.54	294.41	-0.30	-59.84
CCC=C(C)C(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250004908405	0	40	-1.0	-56.11	322.08	2.68	-53.43
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1=C(C)OC=N1	REAL250004908406	0	36	-1.0	-57.80	305.52	-1.88	-59.68
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CCCC1	REAL250004908407	0	43	-1.0	-55.24	333.46	2.88	-52.36
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004908408	0	33	-1.0	-57.81	285.96	-2.69	-60.50
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)COC	REAL250004908409	0	40	-1.0	-50.81	324.46	0.25	-50.56
C=CCOCC(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250004908410	0	38	-1.0	-55.70	318.54	1.29	-54.41
CCCCOCC(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250004908411	0	43	-1.0	-55.09	348.64	2.29	-52.80
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)CSC	REAL250004908412	0	40	-1.0	-50.83	334.22	2.29	-48.54
C=CCCC(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250004908413	0	37	-1.0	-52.16	305.38	1.81	-50.35
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004908414	0	40	-1.0	-52.68	324.19	2.83	-49.85
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)C(C)C	REAL250004908415	0	42	-1.0	-52.57	325.64	2.32	-50.25
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)C(C)(C)C	REAL250004908416	0	45	-1.0	-51.59	337.55	2.64	-48.95
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)(C)OC	REAL250004908417	0	40	-1.0	-57.11	317.52	0.91	-56.20
CCCC(C)C(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250004908418	0	42	-1.0	-53.51	331.24	2.54	-50.97
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CCC(C)(C)C	REAL250004908419	0	45	-1.0	-53.02	347.80	2.95	-50.07
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004908420	0	38	-1.0	-53.56	306.60	2.26	-51.30
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CC1CCOC1	REAL250004908421	0	41	-1.0	-52.56	325.28	0.51	-52.05
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004908422	0	40	-1.0	-53.32	318.97	2.55	-50.77
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C)(C)CC	REAL250004908423	0	45	-1.0	-50.98	338.49	2.77	-48.21
CCC=CC(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250004908424	0	37	-1.0	-55.04	305.74	1.86	-53.18
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1(CC)CC1	REAL250004908425	0	40	-1.0	-55.94	323.91	2.46	-53.48
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CCC1CCC1	REAL250004908426	0	43	-1.0	-52.98	340.80	3.35	-49.63
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004908427	0	36	-1.0	-55.12	298.83	0.36	-54.76
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)C1CC1	REAL250004908428	0	40	-1.0	-52.80	321.57	2.61	-50.19
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1(CC)CCC1	REAL250004908429	0	43	-1.0	-56.10	334.81	2.79	-53.31
CCOCCC(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250004908430	0	40	-1.0	-50.58	326.59	0.52	-50.06
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CCC1	REAL250004908431	0	40	-1.0	-55.20	316.44	2.30	-52.90
C=CCCCC(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250004908432	0	40	-1.0	-52.59	326.88	2.59	-50.00
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC(F)(F)C1	REAL250004908433	0	37	-1.0	-48.21	311.04	1.95	-46.26
CCCC1(C(=O)[N-]S(=O)(=O)CC(C)(C)OCC)CC1	REAL250004908434	0	43	-1.0	-56.55	345.46	3.23	-53.32
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004908435	0	38	-1.0	-56.93	309.12	2.40	-54.53
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CN(C)C=C1	REAL250004908436	0	38	-1.0	-62.72	317.87	2.41	-60.31
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004908437	0	38	-1.0	-56.53	310.25	2.48	-54.05
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CCCO1	REAL250004908438	0	41	-1.0	-56.25	325.78	0.64	-55.61
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1(CC)COC1	REAL250004908439	0	41	-1.0	-54.66	326.26	0.39	-54.27
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C)COC	REAL250004908440	0	43	-1.0	-53.46	342.24	0.94	-52.52
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC1(C)CC	REAL250004908441	0	43	-1.0	-54.29	335.25	3.08	-51.21
CC=C(C)C(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250004908442	0	37	-1.0	-56.26	301.50	1.86	-54.40
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004908443	0	41	-1.0	-55.40	328.91	3.20	-52.20
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CC(CC)CC	REAL250004908444	0	45	-1.0	-53.02	341.66	3.00	-50.02
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C=C(CC)CC	REAL250004908445	0	43	-1.0	-53.99	340.83	3.21	-50.78
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C(C)C)CC1	REAL250004908446	0	43	-1.0	-56.48	336.92	2.84	-53.64
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004908447	0	38	-1.0	-49.08	315.86	2.07	-47.01
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC(C)C1	REAL250004908448	0	40	-1.0	-54.00	317.54	2.37	-51.63
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CC1	REAL250004908449	0	37	-1.0	-54.74	301.28	1.95	-52.79
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C=CSC	REAL250004908450	0	35	-1.0	-54.02	306.73	1.40	-52.62
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004908451	0	40	-1.0	-54.01	318.19	2.42	-51.59
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)(C)COC	REAL250004908452	0	43	-1.0	-51.42	343.11	0.90	-50.52
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004908453	0	37	-1.0	-54.85	311.83	1.61	-53.24
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C)SC	REAL250004908454	0	40	-1.0	-54.45	331.61	2.27	-52.18
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(CC)SC	REAL250004908455	0	40	-1.0	-51.39	333.33	2.31	-49.08
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCCCO1	REAL250004908456	0	41	-1.0	-57.36	325.32	1.76	-55.60
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1=C(C)CCC1	REAL250004908457	0	41	-1.0	-57.04	327.33	3.07	-53.97
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)COC(C)CC	REAL250004908458	0	43	-1.0	-56.08	346.68	2.25	-53.83
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004908459	0	40	-1.0	-54.02	318.18	2.42	-51.60
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004908460	0	38	-1.0	-56.03	308.04	-0.40	-56.43
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913668	0	31	-1.0	-61.47	289.71	1.34	-60.13
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913669	0	31	-1.0	-59.97	287.89	0.86	-59.11
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004913670	0	29	-1.0	-59.77	292.43	1.51	-58.26
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004913671	0	32	-1.0	-61.36	301.52	2.40	-58.96
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913672	0	34	-1.0	-60.85	308.29	1.56	-59.29
CCC1CC1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913673	0	31	-1.0	-60.43	285.19	1.61	-58.82
CCCC(OC)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913676	0	34	-1.0	-62.69	309.82	0.80	-61.89
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)=N1	REAL250004913677	0	28	-1.0	-70.64	278.80	-0.58	-71.22
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913678	0	34	-1.0	-61.00	312.11	2.38	-58.62
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CN=CS1	REAL250004913679	0	24	-1.0	-60.28	261.13	-1.16	-61.44
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCCC1CC1	REAL250004913680	0	34	-1.0	-59.52	313.31	2.38	-57.14
CC1CC1CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913681	0	31	-1.0	-59.40	289.65	1.60	-57.80
CN1C=C(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)N=N1	REAL250004913682	0	27	-1.0	-64.53	274.35	-2.05	-66.58
CN1C=NC=C1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913683	0	28	-1.0	-62.22	274.07	1.28	-60.94
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913684	0	32	-1.0	-59.32	302.62	1.54	-57.78
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(F)CCOC1	REAL250004913685	0	29	-1.0	-57.63	277.52	-1.32	-58.95
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(CCF)CC1	REAL250004913686	0	31	-1.0	-59.75	298.19	1.38	-58.37
CC(C)(C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N)C1CC1	REAL250004913687	0	34	-1.0	-60.84	301.27	1.83	-59.01
CC(C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N)C1CCC1	REAL250004913688	0	34	-1.0	-59.86	304.18	2.03	-57.83
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004913689	0	27	-1.0	-54.22	276.83	0.52	-53.70
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004913690	0	29	-1.0	-61.52	280.31	1.64	-59.88
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(F)=C1CCC1	REAL250004913691	0	29	-1.0	-61.12	282.81	1.45	-59.67
CC1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)CC1F	REAL250004913692	0	28	-1.0	-65.02	272.23	0.94	-64.08
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913693	0	34	-1.0	-59.54	305.62	1.39	-58.15
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004913694	0	25	-1.0	-59.08	255.88	0.10	-58.98
COC1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)CC1	REAL250004913695	0	29	-1.0	-60.43	280.03	-0.94	-61.37
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCC(=O)C1	REAL250004913696	0	30	-1.0	-56.91	284.33	0.36	-56.55
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(CF)CCC1	REAL250004913697	0	31	-1.0	-62.96	288.62	1.31	-61.65
N#CCCCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913698	0	31	-1.0	-59.75	302.54	1.33	-58.42
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004913699	0	28	-1.0	-64.33	273.11	1.12	-63.21
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2	REAL250004913700	0	30	-1.0	-62.04	284.11	-0.65	-62.69
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913701	0	36	-1.0	-61.53	314.84	1.72	-59.81
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004913702	0	32	-1.0	-61.10	293.01	1.89	-59.21
CC1(C)CCC1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913703	0	34	-1.0	-61.85	303.51	1.52	-60.33
CCCC=CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913704	0	31	-1.0	-61.69	294.90	1.41	-60.28
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913705	0	28	-1.0	-63.64	276.59	0.35	-63.29
COCC(OC)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913706	0	32	-1.0	-59.73	305.64	-1.36	-61.09
COC1CC(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)C1	REAL250004913707	0	32	-1.0	-62.54	297.50	-0.38	-62.92
CC(CF)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913708	0	27	-1.0	-54.66	265.22	0.05	-54.61
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	REAL250004913709	0	27	-1.0	-57.32	269.70	-4.02	-61.34
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21	REAL250004913710	0	30	-1.0	-60.36	283.52	-0.45	-60.81
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL250004913711	0	32	-1.0	-61.10	293.14	1.89	-59.21
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004913712	0	32	-1.0	-60.10	296.44	2.06	-58.04
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913713	0	27	-1.0	-56.94	271.44	-0.28	-57.22
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1	REAL250004913714	0	28	-1.0	-64.59	277.20	0.63	-63.96
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913715	0	34	-1.0	-64.10	307.00	0.72	-63.38
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004913716	0	26	-1.0	-65.02	265.83	-1.23	-66.25
COCC=CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913717	0	29	-1.0	-62.45	285.66	-1.09	-63.54
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913718	0	27	-1.0	-65.94	270.69	-0.43	-66.37
CN1N=NC(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)=N1	REAL250004913719	0	26	-1.0	-63.40	268.64	-2.65	-66.05
CC1=COC(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)=C1	REAL250004913720	0	28	-1.0	-63.84	279.30	0.36	-63.48
CC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)NC=N1	REAL250004913721	0	28	-1.0	-60.93	274.11	-0.27	-61.20
CCCC(CC)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913722	0	36	-1.0	-59.46	315.00	2.57	-56.89
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913723	0	34	-1.0	-57.41	300.55	1.55	-55.86
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)COC1CC1	REAL250004913724	0	29	-1.0	-62.08	282.26	0.50	-61.58
CC1COC(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)C1	REAL250004913725	0	32	-1.0	-64.18	295.51	0.47	-63.71
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(C2CC2)CC1	REAL250004913726	0	32	-1.0	-60.98	292.03	2.39	-58.59
C#CCSCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913727	0	27	-1.0	-61.52	289.04	1.11	-60.41
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004913728	0	26	-1.0	-70.52	266.45	-0.93	-71.45
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004913729	0	27	-1.0	-57.64	272.31	-0.24	-57.88
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004913730	0	32	-1.0	-63.14	293.32	1.95	-61.19
CC1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)C=CCC1	REAL250004913731	0	32	-1.0	-60.84	292.80	1.69	-59.15
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913732	0	34	-1.0	-59.28	309.58	1.86	-57.42
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=C(F)O1	REAL250004913733	0	25	-1.0	-57.46	263.81	-0.22	-57.68
CC1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)CC=CC1	REAL250004913734	0	32	-1.0	-60.75	293.88	1.56	-59.19
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913735	0	31	-1.0	-60.26	298.30	-2.42	-62.68
CC1(CCC(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)CC1	REAL250004913736	0	34	-1.0	-58.90	306.82	2.07	-56.83
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004913737	0	28	-1.0	-64.72	269.82	0.70	-64.02
COC1(CC(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)CC1	REAL250004913738	0	32	-1.0	-60.85	297.45	-0.35	-61.20
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004913739	0	28	-1.0	-61.08	275.80	0.96	-60.12
CC(C)(CF)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913740	0	30	-1.0	-54.88	284.12	0.55	-54.33
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC=CCO1	REAL250004913741	0	30	-1.0	-63.29	284.77	0.53	-62.76
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004913742	0	31	-1.0	-61.60	291.86	1.54	-60.06
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913743	0	34	-1.0	-59.56	315.85	2.03	-57.53
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004913744	0	26	-1.0	-54.41	268.88	0.59	-53.82
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-]	REAL250004913745	0	29	-1.0	-61.11	289.30	0.44	-60.67
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004913746	0	26	-1.0	-67.48	264.80	0.46	-67.02
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913747	0	31	-1.0	-59.13	294.63	1.27	-57.86
CCC(C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N)C(C)C	REAL250004913748	0	36	-1.0	-58.71	309.76	2.42	-56.29
CC(=CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N)C(C)C	REAL250004913749	0	34	-1.0	-61.55	306.27	1.81	-59.74
CC(C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N)=C1CC1	REAL250004913750	0	29	-1.0	-62.95	282.22	1.69	-61.26
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004913751	0	28	-1.0	-57.33	270.69	0.76	-56.57
CCC(F)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913752	0	27	-1.0	-58.41	266.66	0.08	-58.33
CC1CC(C)(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)C1	REAL250004913753	0	34	-1.0	-62.47	299.42	1.53	-60.94
CC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)CCO1	REAL250004913754	0	30	-1.0	-60.85	282.02	0.05	-60.80
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004913755	0	28	-1.0	-59.82	276.39	-3.90	-63.72
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC1F	REAL250004913756	0	25	-1.0	-55.67	254.66	0.26	-55.41
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CN1N=CN=N1	REAL250004913757	0	26	-1.0	-59.93	267.67	-1.46	-61.39
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913758	0	34	-1.0	-59.59	311.20	1.98	-57.61
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004913759	0	29	-1.0	-61.40	282.91	1.56	-59.84
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004913760	0	31	-1.0	-58.00	296.88	1.73	-56.27
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004913761	0	27	-1.0	-58.60	271.13	-4.14	-62.74
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004913762	0	27	-1.0	-57.39	269.73	-4.01	-61.40
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913763	0	32	-1.0	-62.56	298.72	2.28	-60.28
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCOC1CC1	REAL250004913764	0	32	-1.0	-56.85	303.22	0.19	-56.66
CC1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)CC(F)C1	REAL250004913765	0	31	-1.0	-58.03	288.51	1.12	-56.91
CCSC(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913766	0	31	-1.0	-62.01	301.66	1.16	-60.85
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913767	0	28	-1.0	-61.03	269.23	0.83	-60.20
CC(C)CC(F)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913768	0	33	-1.0	-58.37	303.61	1.32	-57.05
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913769	0	28	-1.0	-57.31	290.01	1.13	-56.18
CCC(CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N)OC	REAL250004913770	0	34	-1.0	-60.73	307.29	0.54	-60.19
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913771	0	34	-1.0	-61.33	309.72	2.15	-59.18
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C12CC(C1)CO2	REAL250004913772	0	30	-1.0	-63.76	281.50	-0.68	-64.44
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004913773	0	32	-1.0	-59.79	291.35	1.80	-57.99
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1CC(=O)C1	REAL250004913774	0	30	-1.0	-59.05	287.97	0.52	-58.53
CC(C)(CC#N)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913775	0	31	-1.0	-52.58	296.16	0.66	-51.92
CC1(F)CC(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)C1	REAL250004913776	0	31	-1.0	-57.48	292.87	1.24	-56.24
CCSCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913777	0	28	-1.0	-60.57	283.22	0.59	-59.98
CC1CCC(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)O1	REAL250004913778	0	32	-1.0	-64.79	296.04	0.66	-64.13
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004913779	0	32	-1.0	-61.28	292.48	1.97	-59.31
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913780	0	32	-1.0	-62.04	308.54	2.08	-59.96
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004913781	0	32	-1.0	-59.52	293.39	1.90	-57.62
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCCCCF	REAL250004913782	0	33	-1.0	-60.45	309.79	1.73	-58.72
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC(=O)CO1	REAL250004913783	0	28	-1.0	-59.09	277.80	-1.09	-60.18
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004913784	0	29	-1.0	-63.72	282.92	1.44	-62.28
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CCCOC1	REAL250004913785	0	30	-1.0	-61.31	282.02	-0.42	-61.73
C=CC1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)CCC1	REAL250004913786	0	32	-1.0	-62.81	293.74	1.85	-60.96
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=NC=CC=C3C#N)C[C@H]12	REAL250004913787	0	32	-1.0	-62.63	295.95	1.96	-60.67
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1COC(=O)O1	REAL250004913788	0	26	-1.0	-60.02	267.31	-0.29	-60.31
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913789	0	28	-1.0	-61.55	270.29	-0.54	-62.09
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004913790	0	32	-1.0	-61.56	291.70	1.80	-59.76
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004913791	0	25	-1.0	-59.56	260.71	0.25	-59.31
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004913792	0	25	-1.0	-58.93	259.36	0.36	-58.57
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=NC=CC=C3C#N)C[C@@H]12	REAL250004913793	0	32	-1.0	-63.38	297.30	2.00	-61.38
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1	REAL250004913794	0	28	-1.0	-64.79	275.72	0.73	-64.06
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004913795	0	31	-1.0	-58.44	290.34	1.44	-57.00
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C12CC(C1)OC2	REAL250004913796	0	30	-1.0	-58.97	282.98	-0.95	-59.92
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)[C@H]1C	REAL250004913797	0	31	-1.0	-59.60	280.58	1.29	-58.31
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913798	0	32	-1.0	-61.85	289.60	-0.71	-62.56
CC(C)(F)CCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913799	0	33	-1.0	-59.20	304.20	1.36	-57.84
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CN1C=NC=N1	REAL250004913800	0	27	-1.0	-64.12	272.30	1.23	-62.89
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913802	0	27	-1.0	-62.03	270.71	1.32	-60.71
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004913803	0	26	-1.0	-57.53	261.73	-4.03	-61.56
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C=CC1CCC1	REAL250004913804	0	32	-1.0	-62.07	300.69	1.99	-60.08
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)O1	REAL250004913805	0	27	-1.0	-61.00	274.12	-2.88	-63.88
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)[N-]C(=O)C2CC2)S1	REAL250004913806	0	27	-1.0	-46.65	273.55	1.99	-44.66
CC(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=C(C)S1	REAL250004913807	0	23	-1.0	-44.63	243.90	0.43	-44.20
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)[N-]C(=O)C(C)C)S1	REAL250004913808	0	29	-1.0	-45.44	284.73	1.91	-43.53
CCCC(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=C(C)S1	REAL250004913809	0	29	-1.0	-45.19	285.69	2.01	-43.18
CCC(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=C(C)S1	REAL250004913810	0	26	-1.0	-44.96	264.19	1.25	-43.71
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CC=C(Cl)O2)=N1	REAL250004913811	0	23	-1.0	-48.44	255.81	-2.67	-51.11
CN1C=C(C=CC(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C=N1	REAL250004913812	0	30	-1.0	-55.56	292.34	-2.25	-57.81
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CCOCC2)=N1	REAL250004913813	0	30	-1.0	-49.55	271.93	-3.44	-52.99
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)O1	REAL250004913814	0	30	-1.0	-53.32	293.19	-1.07	-54.39
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CC=CC(C#N)=C2)=N1	REAL250004913815	0	27	-1.0	-51.04	277.18	-0.79	-51.83
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2=CC=CC(F)=C2)=N1	REAL250004913816	0	29	-1.0	-49.26	285.12	-0.52	-49.78
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2CCCCC2)=N1	REAL250004913817	0	35	-1.0	-49.61	298.56	-0.31	-49.92
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C=C1	REAL250004913818	0	32	-1.0	-50.44	300.12	0.08	-50.36
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C=C1F	REAL250004913819	0	29	-1.0	-50.65	283.03	-0.47	-51.12
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C=N1	REAL250004913820	0	29	-1.0	-48.18	283.43	-4.46	-52.64
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CC3CCC2C3)=N1	REAL250004913821	0	33	-1.0	-51.42	284.52	-0.73	-52.15
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C=C2)=N1	REAL250004913822	0	26	-1.0	-47.73	262.73	-1.11	-48.84
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2)=N1	REAL250004913823	0	25	-1.0	-50.83	251.31	-2.96	-53.79
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2=CC=CS2)=N1	REAL250004913824	0	26	-1.0	-49.02	268.94	-1.48	-50.50
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CC=CO2)=N1	REAL250004913825	0	23	-1.0	-53.05	238.76	-3.29	-56.34
CC1=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)SC=C1	REAL250004913826	0	26	-1.0	-51.82	264.43	-1.57	-53.39
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)S1	REAL250004913827	0	26	-1.0	-52.35	269.32	-1.46	-53.81
CN1N=NC(S(=O)(=O)[N-]C(=O)C=CC2=CC=CO2)=N1	REAL250004913828	0	27	-1.0	-52.84	271.28	-1.89	-54.73
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C=C1	REAL250004913829	0	30	-1.0	-52.02	285.74	-1.86	-53.88
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2F)=N1	REAL250004913830	0	26	-1.0	-57.17	260.89	-1.10	-58.27
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2)=N1	REAL250004913831	0	26	-1.0	-53.32	256.34	-1.18	-54.50
CN1N=NC(S(=O)(=O)[N-]C(=O)CCC2=CC=CC=C2)=N1	REAL250004913832	0	32	-1.0	-49.16	300.10	0.21	-48.95
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CCCCC2)=N1	REAL250004913833	0	32	-1.0	-50.12	280.88	-1.03	-51.15
CCCCCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913834	0	31	-1.0	-48.54	283.19	-1.25	-49.79
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CSC=C2)=N1	REAL250004913835	0	23	-1.0	-52.02	247.50	-2.33	-54.35
CC1=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C=CO1	REAL250004913836	0	26	-1.0	-52.49	257.08	-2.48	-54.97
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2C=CCC2)=N1	REAL250004913837	0	30	-1.0	-50.66	274.07	-1.04	-51.70
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=COC=C2)=N1	REAL250004913838	0	23	-1.0	-52.85	239.07	-3.29	-56.14
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=C1	REAL250004913839	0	30	-1.0	-55.07	285.81	-1.88	-56.95
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CC=C(C#N)C=C2)=N1	REAL250004913840	0	27	-1.0	-47.55	277.14	-0.78	-48.33
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CCCC2)=N1	REAL250004913841	0	29	-1.0	-50.26	261.76	-1.69	-51.95
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913842	0	29	-1.0	-52.78	272.39	-0.51	-53.29
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=C1	REAL250004913843	0	32	-1.0	-53.27	293.77	0.16	-53.11
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=CC(C)=C1	REAL250004913844	0	32	-1.0	-54.41	299.14	0.15	-54.26
CN1N=NC(S(=O)(=O)[N-]C(=O)CCC2CCCC2)=N1	REAL250004913845	0	35	-1.0	-48.68	305.31	-0.17	-48.85
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CC=CC(F)=C2)=N1	REAL250004913846	0	26	-1.0	-51.00	262.75	-1.11	-52.11
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2=CC=C(F)C=C2)=N1	REAL250004913847	0	29	-1.0	-47.41	285.12	-0.52	-47.93
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CC=CS2)=N1	REAL250004913848	0	23	-1.0	-51.38	247.52	-2.25	-53.63
CN1N=NC(S(=O)(=O)[N-]C(=O)CC(C)(C)C)=N1	REAL250004913849	0	31	-1.0	-47.61	271.89	-1.69	-49.30
CC1=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C=NN1C	REAL250004913850	0	29	-1.0	-53.18	276.28	-3.02	-56.20
CCCC1=NNC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=C1	REAL250004913851	0	32	-1.0	-47.06	302.35	-2.80	-49.86
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=N1	REAL250004913852	0	28	-1.0	-57.51	273.78	-2.47	-59.98
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C=C1	REAL250004913853	0	32	-1.0	-52.94	299.22	0.27	-52.67
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C(C)=C1	REAL250004913854	0	32	-1.0	-52.66	293.77	0.17	-52.49
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2=CC=CC=C2F)=N1	REAL250004913855	0	29	-1.0	-52.94	284.13	-0.55	-53.49
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=C1	REAL250004913856	0	29	-1.0	-53.86	277.74	-0.51	-54.37
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C=C1C	REAL250004913857	0	32	-1.0	-54.47	294.71	0.03	-54.44
CC(C)CCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913858	0	31	-1.0	-48.66	279.26	-1.51	-50.17
CN1C=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C=N1	REAL250004913859	0	26	-1.0	-52.50	260.74	-3.50	-56.00
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CC=CCC2)=N1	REAL250004913860	0	30	-1.0	-49.58	272.71	-1.14	-50.72
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=C(C)O1	REAL250004913861	0	29	-1.0	-52.66	278.98	-1.65	-54.31
CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913862	0	32	-1.0	-50.60	295.48	-0.10	-50.70
CN1N=NC(S(=O)(=O)[N-]C(=O)CN2C=CC=CC2=O)=N1	REAL250004913863	0	29	-1.0	-58.75	282.88	-1.97	-60.72
CN1N=NC(S(=O)(=O)[N-]C(=O)CSCC#N)=N1	REAL250004913864	0	24	-1.0	-51.91	262.58	-2.51	-54.42
CN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913865	0	27	-1.0	-53.00	260.41	-1.34	-54.34
COC(=O)NCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913866	0	27	-1.0	-45.62	268.20	-6.47	-52.09
CSC(C)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913867	0	26	-1.0	-50.65	260.31	-2.56	-53.21
CCSCCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913868	0	29	-1.0	-46.89	284.90	-1.45	-48.34
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)O1	REAL250004913869	0	29	-1.0	-53.51	282.15	-1.68	-55.19
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CN(C)C(=O)C=C2)=N1	REAL250004913870	0	29	-1.0	-47.96	280.81	-2.37	-50.33
CCC1=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C=NN1C	REAL250004913871	0	32	-1.0	-53.85	298.59	-2.29	-56.14
CCC1=NNC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=C1	REAL250004913872	0	29	-1.0	-47.22	280.85	-3.57	-50.79
CN1N=NC(S(=O)(=O)[N-]C(=O)CCC2CCCO2)=N1	REAL250004913873	0	33	-1.0	-50.81	296.62	-2.48	-53.29
CN1N=NC(S(=O)(=O)[N-]C(=O)C2COCCO2)=N1	REAL250004913874	0	28	-1.0	-50.09	263.82	-4.18	-54.27
CN1N=NC(S(=O)(=O)[N-]C(=O)CCC(C)(F)F)=N1	REAL250004913875	0	28	-1.0	-47.37	272.81	-1.89	-49.26
COCCCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913876	0	29	-1.0	-50.02	273.87	-3.74	-53.76
CCOC(C)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913877	0	29	-1.0	-51.34	273.50	-2.53	-53.87
CCOCCCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913878	0	32	-1.0	-50.05	295.73	-2.77	-52.82
CC(C)OCCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913879	0	32	-1.0	-47.22	294.50	-2.79	-50.01
COC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913880	0	30	-1.0	-54.65	289.22	-3.58	-58.23
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913881	0	27	-1.0	-57.90	261.69	-2.72	-60.62
CN1N=NC(S(=O)(=O)[N-]C(=O)C=CC2=CC=NN2C)=N1	REAL250004913882	0	30	-1.0	-49.79	291.29	-2.43	-52.22
CN1N=NC(S(=O)(=O)[N-]C(=O)COCC2CC2)=N1	REAL250004913883	0	30	-1.0	-51.30	284.95	-1.64	-52.94
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C=C1	REAL250004913884	0	29	-1.0	-53.35	277.73	-0.50	-53.85
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2CCCC2)=N1	REAL250004913885	0	32	-1.0	-49.45	281.90	-0.94	-50.39
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=C1C	REAL250004913886	0	32	-1.0	-53.32	289.21	0.03	-53.29
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2=CSC=C2)=N1	REAL250004913887	0	26	-1.0	-48.65	268.69	-1.65	-50.30
CCCCC(CC)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913888	0	37	-1.0	-48.65	316.22	0.53	-48.12
CCC(CC)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913889	0	31	-1.0	-48.68	273.50	-1.04	-49.72
CCCCCCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913890	0	34	-1.0	-48.43	304.69	-0.47	-48.90
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913891	0	29	-1.0	-55.51	279.51	-5.26	-60.77
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2CCCO2)=N1	REAL250004913892	0	30	-1.0	-54.42	274.80	-2.51	-56.93
COCCSCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913893	0	30	-1.0	-48.44	296.90	-3.18	-51.62
CCOC1CC1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913894	0	30	-1.0	-48.87	284.78	-2.89	-51.76
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913895	0	27	-1.0	-45.34	262.72	-2.52	-47.86
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913896	0	30	-1.0	-45.35	281.51	-1.83	-47.18
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913897	0	29	-1.0	-47.89	277.94	-5.06	-52.95
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)O1	REAL250004913898	0	26	-1.0	-53.73	260.67	-2.46	-56.19
C=CCSCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913899	0	27	-1.0	-49.62	276.04	-1.69	-51.31
CC1=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)OC=C1	REAL250004913900	0	26	-1.0	-53.78	256.64	-2.60	-56.38
CC1=C(C)C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=C(C)O1	REAL250004913901	0	32	-1.0	-55.31	302.28	-1.12	-56.43
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)N1C	REAL250004913902	0	30	-1.0	-53.85	279.70	-0.86	-54.71
CC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913903	0	29	-1.0	-50.28	278.78	-0.44	-50.72
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CC(C3CC3)=NN2)=N1	REAL250004913904	0	30	-1.0	-47.34	289.32	-2.81	-50.15
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=C(C)N1C	REAL250004913905	0	33	-1.0	-59.55	300.73	-0.70	-60.25
CN1N=NC(S(=O)(=O)[N-]C(=O)CCC2=CC=CO2)=N1	REAL250004913906	0	29	-1.0	-48.82	280.86	-1.67	-50.49
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913907	0	28	-1.0	-48.23	277.44	-2.44	-50.67
CN1N=NC(S(=O)(=O)[N-]C(=O)COC2CCCC2)=N1	REAL250004913908	0	33	-1.0	-51.44	298.22	-1.18	-52.62
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913909	0	32	-1.0	-47.67	298.23	-4.25	-51.92
CN1N=NC(S(=O)(=O)[N-]C(=O)CCN2C=CC=N2)=N1	REAL250004913910	0	29	-1.0	-48.81	281.10	-2.62	-51.43
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913911	0	29	-1.0	-57.28	276.56	-3.49	-60.77
CC(C)SCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913912	0	29	-1.0	-49.88	281.50	-1.62	-51.50
CCCCSCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913913	0	32	-1.0	-49.29	306.22	-0.67	-49.96
CSCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913914	0	23	-1.0	-49.37	241.76	-3.14	-52.51
CSCCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913915	0	26	-1.0	-46.72	263.43	-2.34	-49.06
CN1N=NC(S(=O)(=O)[N-]C(=O)CSC(C)(C)C)=N1	REAL250004913916	0	32	-1.0	-50.33	298.10	-1.14	-51.47
COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913917	0	30	-1.0	-58.94	283.66	-0.61	-59.55
CCCCCCCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913918	0	37	-1.0	-48.41	326.19	0.32	-48.09
CC(C)C1=NNC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=C1	REAL250004913919	0	32	-1.0	-47.31	299.69	-3.03	-50.34
CCCSCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913920	0	29	-1.0	-49.45	284.73	-1.45	-50.90
CC(=CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1)C1CC1	REAL250004913921	0	30	-1.0	-50.93	276.29	-0.83	-51.76
COC1=CC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=CC=N1	REAL250004913922	0	29	-1.0	-49.83	283.69	-4.47	-54.30
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CNC(C(N)=O)=C2)=N1	REAL250004913923	0	28	-1.0	-61.20	279.87	-6.69	-67.89
CN1N=NC(S(=O)(=O)[N-]C(=O)C=C(C2CC2)C2CC2)=N1	REAL250004913924	0	34	-1.0	-51.67	299.06	0.35	-51.32
CN1N=NC(S(=O)(=O)[N-]C(=O)C=C2CCCC2)=N1	REAL250004913925	0	30	-1.0	-52.36	274.13	-0.96	-53.32
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=C1	REAL250004913926	0	29	-1.0	-48.40	277.21	-2.45	-50.85
CN1C=C(CCC(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C=N1	REAL250004913927	0	32	-1.0	-51.17	302.92	-2.00	-53.17
CCOC(CC)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913928	0	32	-1.0	-51.72	289.97	-1.87	-53.59
CC(C)COC(C)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913929	0	35	-1.0	-51.64	315.10	-1.05	-52.69
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913930	0	32	-1.0	-50.62	291.21	-0.72	-51.34
CN1N=NC(S(=O)(=O)[N-]C(=O)CS(C)(=O)=O)=N1	REAL250004913931	0	25	-1.0	-63.40	260.23	-6.53	-69.93
CC(OCC1CC1)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913932	0	33	-1.0	-52.00	305.17	-0.96	-52.96
CC(CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1)C1CC1	REAL250004913933	0	32	-1.0	-48.59	286.59	-0.75	-49.34
CC(C)OCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913934	0	29	-1.0	-51.06	273.55	-2.49	-53.55
CN1N=NC(S(=O)(=O)[N-]C(=O)CC(C2CC2)C2CC2)=N1	REAL250004913935	0	36	-1.0	-48.79	318.13	0.72	-48.07
C=CCCOCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913936	0	30	-1.0	-50.42	287.58	-1.86	-52.28
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C(=O)N1	REAL250004913937	0	29	-1.0	-68.39	280.53	-3.35	-71.74
COCCOCCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913938	0	33	-1.0	-49.10	307.85	-4.27	-53.37
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CNC(=O)C2)=N1	REAL250004913939	0	27	-1.0	-46.55	259.27	-5.99	-52.54
CCCOCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913940	0	29	-1.0	-50.62	274.77	-2.43	-53.05
CCCCOC(C)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913941	0	35	-1.0	-51.19	316.50	-0.96	-52.15
CC(C)CCOCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913942	0	35	-1.0	-50.49	313.84	-1.13	-51.62
COCCCCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913943	0	32	-1.0	-48.38	295.37	-2.96	-51.34
C=CCCOC(C)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913944	0	33	-1.0	-50.92	307.81	-1.18	-52.10
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)S1	REAL250004913945	0	25	-1.0	-50.52	264.43	-3.41	-53.93
CCC(OC)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913946	0	29	-1.0	-51.09	272.72	-2.65	-53.74
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CC=NN2C)=N1	REAL250004913947	0	26	-1.0	-47.88	255.27	-3.03	-50.91
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(C(F)(F)F)CC2)=N1	REAL250004913948	0	26	-1.0	-47.95	264.31	-1.50	-49.45
CN1C=C(CC(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C=N1	REAL250004913949	0	29	-1.0	-52.47	281.53	-2.80	-55.27
CCN1N=C(C)C=C1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913950	0	32	-1.0	-48.67	299.03	-1.60	-50.27
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=C1	REAL250004913951	0	32	-1.0	-50.64	300.12	0.08	-50.56
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913952	0	31	-1.0	-50.28	273.36	-1.89	-52.17
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CCCCCC2)=N1	REAL250004913953	0	35	-1.0	-50.08	292.01	-0.55	-50.63
COC(C)CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913954	0	29	-1.0	-50.89	271.51	-2.94	-53.83
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(C)CCOCC2)=N1	REAL250004913955	0	33	-1.0	-49.32	285.73	-3.04	-52.36
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913956	0	34	-1.0	-48.41	296.65	-0.78	-49.19
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913957	0	37	-1.0	-48.73	314.01	-0.26	-48.99
CC1=CC=C(F)C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=C1	REAL250004913958	0	29	-1.0	-57.17	282.29	-0.43	-57.60
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CCCOC2)=N1	REAL250004913959	0	30	-1.0	-48.09	271.88	-3.42	-51.51
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CSC=N2)=N1	REAL250004913960	0	22	-1.0	-55.77	242.04	-4.38	-60.15
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2CC3CCC2C3)=N1	REAL250004913961	0	36	-1.0	-50.54	303.55	-0.01	-50.55
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913962	0	29	-1.0	-51.45	269.71	-1.39	-52.84
CN1N=NC(S(=O)(=O)[N-]C(=O)CCCN2C=CC=N2)=N1	REAL250004913963	0	32	-1.0	-55.46	302.60	-1.81	-57.27
CC1=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)N=CO1	REAL250004913964	0	25	-1.0	-54.88	253.16	-5.92	-60.80
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(C)CCCC2)=N1	REAL250004913965	0	32	-1.0	-51.02	281.08	-1.18	-52.20
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CC=CN(C)C2=O)=N1	REAL250004913966	0	29	-1.0	-71.55	279.69	-2.07	-73.62
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=COC=N2)=N1	REAL250004913967	0	22	-1.0	-54.61	233.58	-6.77	-61.38
COC(=O)NCCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913968	0	30	-1.0	-51.63	290.33	-5.85	-57.48
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2=CCCCC2)=N1	REAL250004913969	0	33	-1.0	-50.05	294.59	-0.37	-50.42
CN1N=NC(S(=O)(=O)[N-]C(=O)CCCC(C)(C)C)=N1	REAL250004913970	0	37	-1.0	-48.89	316.93	-0.34	-49.23
CCC(CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1)C(C)C	REAL250004913971	0	37	-1.0	-49.31	302.56	-0.66	-49.97
COCC(C)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913972	0	29	-1.0	-47.06	272.08	-3.81	-50.87
C=CCOCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913973	0	27	-1.0	-50.86	266.18	-2.65	-53.51
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=CC=C1F	REAL250004913974	0	29	-1.0	-48.12	283.01	-0.48	-48.60
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913975	0	29	-1.0	-52.69	278.88	-2.89	-55.58
CCN1C=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C=N1	REAL250004913976	0	29	-1.0	-52.42	282.26	-2.63	-55.05
COC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C=N1	REAL250004913977	0	28	-1.0	-45.37	278.34	-6.49	-51.86
CCCCOCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913978	0	32	-1.0	-50.57	296.27	-1.64	-52.21
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2CCOCC2)=N1	REAL250004913979	0	33	-1.0	-48.42	289.61	-2.70	-51.12
CSCC(C)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913980	0	29	-1.0	-46.99	281.84	-1.78	-48.77
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CC3=CC=CC=C32)=N1	REAL250004913981	0	30	-1.0	-51.88	283.97	-0.05	-51.93
CC1CCCC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C1	REAL250004913982	0	35	-1.0	-50.31	301.71	-0.42	-50.73
CN1N=NC(S(=O)(=O)[N-]C(=O)CCC2CC2)=N1	REAL250004913983	0	29	-1.0	-48.65	271.81	-1.24	-49.89
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913984	0	31	-1.0	-48.89	273.27	-1.72	-50.61
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CCSCC2)=N1	REAL250004913985	0	30	-1.0	-47.26	280.26	-1.29	-48.55
CC(C)N1C=CC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=N1	REAL250004913986	0	32	-1.0	-59.66	300.19	-2.17	-61.83
CC(C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1)C(C)(C)C	REAL250004913987	0	34	-1.0	-48.36	285.17	-1.35	-49.71
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913988	0	29	-1.0	-52.28	265.15	-3.05	-55.33
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CC3CCC2O3)=N1	REAL250004913989	0	31	-1.0	-47.75	272.35	-3.25	-51.00
CCCC(C)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913990	0	31	-1.0	-49.38	278.87	-1.52	-50.90
CC1=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)N=NN1C	REAL250004913991	0	28	-1.0	-56.13	272.26	-4.47	-60.60
CN1N=NC(S(=O)(=O)[N-]C(=O)CCC(C)(C)C)=N1	REAL250004913992	0	34	-1.0	-48.89	295.43	-1.12	-50.01
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CC=CC2)=N1	REAL250004913993	0	27	-1.0	-49.55	254.24	-1.80	-51.35
CCC1=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)N=CO1	REAL250004913994	0	28	-1.0	-55.34	273.08	-5.16	-60.50
CN1N=NC(S(=O)(=O)[N-]C(=O)C=CC2CCCCC2)=N1	REAL250004913995	0	36	-1.0	-50.53	315.81	0.32	-50.21
CSCCCCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004913996	0	32	-1.0	-48.12	306.43	-0.79	-48.91
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2CCOC2)=N1	REAL250004913997	0	30	-1.0	-49.22	272.92	-3.52	-52.74
CC1CCC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)CC1	REAL250004913998	0	35	-1.0	-50.98	295.18	-0.58	-51.56
CC(C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1)C1=CC=CO1	REAL250004913999	0	29	-1.0	-52.28	279.55	-1.40	-53.68
CC1=CC(F)=CC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=C1	REAL250004914000	0	29	-1.0	-50.34	284.15	-0.44	-50.78
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2CCC2)=N1	REAL250004914001	0	29	-1.0	-49.54	266.60	-1.51	-51.05
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914002	0	34	-1.0	-47.74	286.12	-1.20	-48.94
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)O1	REAL250004914003	0	32	-1.0	-53.36	301.45	-0.56	-53.92
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914004	0	28	-1.0	-50.55	267.54	-2.28	-52.83
CC(C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1)C1CCCC1	REAL250004914005	0	35	-1.0	-50.08	300.39	-0.40	-50.48
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C(F)=C1	REAL250004914006	0	29	-1.0	-56.62	282.29	-0.42	-57.04
CCC1(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)CC1	REAL250004914007	0	29	-1.0	-51.94	271.48	-1.59	-53.53
CC1=CSC=C1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914008	0	26	-1.0	-51.90	264.39	-1.64	-53.54
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CC=C(C#N)S2)=N1	REAL250004914009	0	24	-1.0	-46.33	269.13	-1.68	-48.01
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)O1	REAL250004914010	0	29	-1.0	-54.52	278.56	-1.78	-56.30
CN1N=NC(S(=O)(=O)[N-]C(=O)CCC2CCC2)=N1	REAL250004914011	0	32	-1.0	-48.88	288.43	-0.72	-49.60
C=CCOCCCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914012	0	33	-1.0	-50.22	308.63	-2.20	-52.42
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=COCC2)=N1	REAL250004914013	0	25	-1.0	-51.34	246.46	-3.70	-55.04
CN1N=NC(S(=O)(=O)[N-]C(=O)CCC(F)(F)F)=N1	REAL250004914014	0	25	-1.0	-44.26	258.33	-2.41	-46.67
CC(C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1)C1CC1	REAL250004914015	0	29	-1.0	-49.42	269.19	-1.44	-50.86
CC(C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1)C1=CN(C)N=C1	REAL250004914016	0	32	-1.0	-54.39	300.45	-2.26	-56.65
CN1N=NC(S(=O)(=O)[N-]C(=O)CCC2=COC=C2)=N1	REAL250004914017	0	29	-1.0	-49.72	280.85	-1.83	-51.55
CC(C)CC(C)(C)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914018	0	37	-1.0	-50.62	305.64	-0.67	-51.29
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914019	0	28	-1.0	-56.55	268.22	-2.40	-58.95
CCC1(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)CCC1	REAL250004914020	0	32	-1.0	-51.93	282.44	-1.27	-53.20
CN1N=NC(S(=O)(=O)[N-]C(=O)C2C(C)(C)C2(C)C)=N1	REAL250004914021	0	35	-1.0	-51.42	301.24	-0.46	-51.88
CCOCCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914022	0	29	-1.0	-46.88	274.23	-3.54	-50.42
CN1N=NC(S(=O)(=O)[N-]C(=O)CCC2CCOC2)=N1	REAL250004914023	0	33	-1.0	-49.96	294.15	-2.79	-52.75
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CC(C#N)=CS2)=N1	REAL250004914024	0	24	-1.0	-48.96	268.46	-1.87	-50.83
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(C)CCC2)=N1	REAL250004914025	0	29	-1.0	-51.23	263.95	-1.75	-52.98
C=CCCCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914026	0	29	-1.0	-48.43	274.51	-1.46	-49.89
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)O1	REAL250004914027	0	32	-1.0	-49.43	302.78	-0.85	-50.28
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=N1	REAL250004914028	0	29	-1.0	-54.61	284.36	-4.56	-59.17
CN1N=NC(S(=O)(=O)[N-]C(=O)COC2CCOC2)=N1	REAL250004914029	0	31	-1.0	-50.42	288.70	-3.78	-54.20
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CC23CCCC3)=N1	REAL250004914030	0	33	-1.0	-51.55	291.71	-0.27	-51.82
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CC(F)(F)C2)=N1	REAL250004914031	0	26	-1.0	-45.13	258.67	-2.12	-47.25
CCCC1(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)CC1	REAL250004914032	0	32	-1.0	-52.20	293.10	-0.84	-53.04
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914033	0	37	-1.0	-52.15	305.22	-0.93	-53.08
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CCCC2)=N1	REAL250004914034	0	27	-1.0	-52.64	256.75	-1.69	-54.33
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=C1	REAL250004914035	0	27	-1.0	-58.15	265.51	-1.67	-59.82
CN1N=NC(S(=O)(=O)[N-]C(=O)C=C2CCC2)=N1	REAL250004914036	0	27	-1.0	-52.51	257.88	-1.57	-54.08
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2CCCCO2)=N1	REAL250004914037	0	33	-1.0	-52.81	292.81	-1.64	-54.45
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(C)CCCO2)=N1	REAL250004914038	0	30	-1.0	-53.07	273.40	-3.41	-56.48
CCC1(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)COC1	REAL250004914039	0	30	-1.0	-51.77	273.90	-3.66	-55.43
COCC(C)CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914040	0	32	-1.0	-49.57	289.87	-3.09	-52.66
CC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914041	0	32	-1.0	-48.52	296.98	-1.43	-49.95
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2=CC=CN=C2)=N1	REAL250004914042	0	28	-1.0	-50.33	273.54	-2.38	-52.71
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914043	0	32	-1.0	-52.69	290.30	0.21	-52.48
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CCNC(=O)C2)=N1	REAL250004914044	0	30	-1.0	-50.44	277.71	-5.02	-55.46
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914045	0	28	-1.0	-50.05	267.61	-2.32	-52.37
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914046	0	32	-1.0	-50.49	282.89	-0.93	-51.42
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CC23CCC3)=N1	REAL250004914047	0	30	-1.0	-51.50	276.54	-0.85	-52.35
CCC(CC)CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914048	0	34	-1.0	-49.11	293.18	-0.94	-50.05
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CN=CC(F)=C2)=N1	REAL250004914049	0	25	-1.0	-46.10	257.73	-2.91	-49.01
CCCC1(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)CCC1	REAL250004914050	0	35	-1.0	-52.59	304.14	-0.53	-53.12
CCC(=CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1)CC	REAL250004914051	0	32	-1.0	-50.55	288.47	-0.78	-51.33
CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=C1	REAL250004914052	0	28	-1.0	-50.96	272.76	-2.32	-53.28
CC1CCC(CC(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C1	REAL250004914053	0	35	-1.0	-49.49	302.96	-0.30	-49.79
CC1CCC(=CC(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C1	REAL250004914054	0	33	-1.0	-51.71	294.01	-0.33	-52.04
CC(C)C1(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)CC1	REAL250004914055	0	32	-1.0	-52.18	283.68	-1.04	-53.22
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CCSC2)=N1	REAL250004914056	0	27	-1.0	-45.75	261.54	-1.98	-47.73
CN1N=NC(S(=O)(=O)[N-]C(=O)CCC2=NN=CN2)=N1	REAL250004914057	0	28	-1.0	-53.23	274.10	-2.38	-55.61
CN1N=NC(S(=O)(=O)[N-]C(=O)CCC2=NNC=N2)=N1	REAL250004914057	1	28	-1.0	-54.35	274.72	-2.77	-57.12
CC1CC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C1	REAL250004914058	0	29	-1.0	-50.06	265.17	-1.69	-51.75
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=C1	REAL250004914059	0	29	-1.0	-54.48	280.29	-1.85	-56.33
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914060	0	31	-1.0	-47.20	290.50	-2.26	-49.46
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914061	0	33	-1.0	-48.33	302.89	-0.07	-48.40
CSC=CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914062	0	24	-1.0	-49.98	254.36	-2.66	-52.64
CCC1CCC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)O1	REAL250004914063	0	33	-1.0	-53.37	296.99	-1.38	-54.75
CCC1(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)CCCC1	REAL250004914064	0	35	-1.0	-50.54	293.86	0.02	-50.52
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=C1F	REAL250004914065	0	29	-1.0	-57.69	281.19	-0.47	-58.16
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914066	0	31	-1.0	-56.75	286.20	-1.69	-58.44
CN1N=NC(S(=O)(=O)[N-]C(=O)C(C2CC2)C2CC2)=N1	REAL250004914067	0	33	-1.0	-50.01	297.68	0.47	-49.54
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)=N1	REAL250004914068	0	29	-1.0	-50.44	265.82	-1.58	-52.02
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)N=C1	REAL250004914069	0	28	-1.0	-56.60	273.62	-2.44	-59.04
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)O1	REAL250004914070	0	29	-1.0	-51.89	281.38	-1.63	-53.52
CCCC(C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1)C(C)C	REAL250004914071	0	37	-1.0	-49.03	310.88	0.32	-48.71
CC(C)N1C=CC=C1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914072	0	33	-1.0	-53.76	300.94	0.15	-53.61
COC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914073	0	29	-1.0	-56.58	281.35	-3.21	-59.79
CCCC(CCC)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914074	0	37	-1.0	-49.04	316.44	0.50	-48.54
CN1N=NC(S(=O)(=O)[N-]C(=O)C2SCCS2)=N1	REAL250004914075	0	25	-1.0	-52.06	263.55	-1.83	-53.89
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914076	0	32	-1.0	-47.57	290.73	-3.18	-50.75
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2=CC=CO2)=N1	REAL250004914077	0	26	-1.0	-51.13	259.46	-2.46	-53.59
CSC(C)CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914078	0	29	-1.0	-51.34	279.25	-1.77	-53.11
COCCC1(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)CC1	REAL250004914079	0	33	-1.0	-51.48	305.27	-2.54	-54.02
CC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914080	0	29	-1.0	-47.18	278.75	-0.44	-47.62
CCC(SC)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914081	0	29	-1.0	-50.72	277.73	-1.49	-52.21
CN1N=NC(S(=O)(=O)[N-]C(=O)COC2(C)CCC2)=N1	REAL250004914082	0	33	-1.0	-52.12	295.89	-1.42	-53.54
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CCCCO2)=N1	REAL250004914083	0	30	-1.0	-52.55	272.95	-2.19	-54.74
CC1=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)CCC1	REAL250004914084	0	30	-1.0	-52.38	273.00	-1.01	-53.39
CCC(C)OCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914085	0	32	-1.0	-51.31	294.31	-1.68	-52.99
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CC2(C)C)=N1	REAL250004914086	0	29	-1.0	-50.45	265.81	-1.58	-52.03
CN1N=NC(S(=O)(=O)[N-]C(=O)C23CCC(CC2)C3)=N1	REAL250004914087	0	33	-1.0	-52.37	287.31	-0.76	-53.13
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CCCCS2)=N1	REAL250004914088	0	30	-1.0	-52.26	281.63	-1.28	-53.54
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(C)COC2)=N1	REAL250004914089	0	27	-1.0	-46.74	255.88	-4.45	-51.19
CC1CCCC1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914090	0	32	-1.0	-50.87	277.81	-1.20	-52.07
COCCCOCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914091	0	33	-1.0	-52.30	308.45	-3.35	-55.65
CN1N=NC(S(=O)(=O)[N-]C(=O)COC(C)(C)C)=N1	REAL250004914092	0	32	-1.0	-51.50	287.58	-2.10	-53.60
COCCCC(C)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914093	0	35	-1.0	-48.86	312.54	-2.45	-51.31
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=CC(=O)N1	REAL250004914094	0	29	-1.0	-55.59	282.49	-3.68	-59.27
CSC(C)CCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914095	0	32	-1.0	-49.97	301.17	-1.03	-51.00
C#CCCCCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914096	0	30	-1.0	-48.72	288.98	-0.73	-49.45
COCC1(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)CC1	REAL250004914097	0	30	-1.0	-54.41	279.77	-2.36	-56.77
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C(C)=N1	REAL250004914098	0	30	-1.0	-46.12	284.54	-2.57	-48.69
CC1=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)OC=N1	REAL250004914099	0	25	-1.0	-50.67	251.44	-5.97	-56.64
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)O1	REAL250004914100	0	28	-1.0	-51.30	273.43	-5.23	-56.53
CCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914101	0	32	-1.0	-53.37	300.36	-2.18	-55.55
CN1N=NC(S(=O)(=O)[N-]C(=O)C(C)(Cl)Cl)=N1	REAL250004914102	0	22	-1.0	-43.76	250.53	-2.42	-46.18
CN1N=NC(S(=O)(=O)[N-]C(=O)CCC2=CC=CN=C2)=N1	REAL250004914103	0	31	-1.0	-49.13	294.94	-1.57	-50.70
COC(=O)N[C@@H](C)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914104	0	30	-1.0	-46.38	288.76	-5.59	-51.97
CC(C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1)=C1CCCC1	REAL250004914105	0	33	-1.0	-52.83	291.54	-0.18	-53.01
CN1N=NC(S(=O)(=O)[N-]C(=O)CCC2=CC=NC=C2)=N1	REAL250004914106	0	31	-1.0	-48.28	294.98	-1.55	-49.83
CN1N=NC(S(=O)(=O)[N-]C(=O)CCC2=CC=CC=N2)=N1	REAL250004914107	0	31	-1.0	-51.97	294.29	-1.56	-53.53
C#CCOCCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914108	0	28	-1.0	-48.10	280.01	-2.99	-51.09
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914109	0	37	-1.0	-49.72	305.54	-0.59	-50.31
CC1CC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)CCO1	REAL250004914110	0	33	-1.0	-49.80	293.11	-2.68	-52.48
CC1CCC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C1	REAL250004914111	0	32	-1.0	-50.11	283.30	-1.08	-51.19
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CC=[N+]([O-])C=C2)=N1	REAL250004914112	0	26	-1.0	-49.02	263.75	-2.58	-51.60
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2)=N1	REAL250004914113	0	24	-1.0	-45.60	246.24	-3.16	-48.76
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914114	0	34	-1.0	-51.23	289.29	-1.41	-52.64
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CC23CCOC3)=N1	REAL250004914115	0	31	-1.0	-50.35	282.82	-2.80	-53.15
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CCOCC2)=N1	REAL250004914116	0	28	-1.0	-51.58	263.39	-3.38	-54.96
COC(=O)C1(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)CC1	REAL250004914117	0	29	-1.0	-48.93	281.76	-1.86	-50.79
CC#CCCCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914118	0	30	-1.0	-50.98	289.31	-0.55	-51.53
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(C)CCOC2)=N1	REAL250004914119	0	30	-1.0	-47.48	272.28	-3.80	-51.28
CN1N=NC(S(=O)(=O)[N-]C(=O)C2C=CCCC2)=N1	REAL250004914120	0	30	-1.0	-50.37	272.30	-1.13	-51.50
CN1N=NC(S(=O)(=O)[N-]C(=O)CN2CCOCC2)=N1	REAL250004914121	0	32	-1.0	-48.96	285.19	-5.59	-54.55
COC1(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)CCC1	REAL250004914122	0	30	-1.0	-50.53	274.63	-3.45	-53.98
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914123	0	26	-1.0	-47.46	257.07	-5.88	-53.34
CC1=NSC=C1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914124	0	25	-1.0	-45.77	258.43	-3.01	-48.78
CCC1=CC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=NN1C	REAL250004914125	0	32	-1.0	-60.03	301.56	-2.30	-62.33
CN1N=NC(S(=O)(=O)[N-]C(=O)C2COCCN2C)=N1	REAL250004914126	0	32	-1.0	-49.35	285.36	-5.89	-55.24
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(C)CCCOC2)=N1	REAL250004914127	0	33	-1.0	-53.63	286.94	-2.89	-56.52
C#CCCCCCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914128	0	33	-1.0	-50.21	310.47	0.05	-50.16
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CCC(C)(C)C2)=N1	REAL250004914129	0	35	-1.0	-50.22	302.94	-0.54	-50.76
CCCN1C=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C=N1	REAL250004914130	0	32	-1.0	-51.98	303.76	-1.87	-53.85
COC(C)CCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914131	0	32	-1.0	-49.83	293.41	-2.96	-52.79
C[C@H](C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1)C1=CC=CC=C1	REAL250004914132	0	32	-1.0	-50.88	295.65	-0.07	-50.95
C[C@@H](C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1)C1=CC=CC=C1	REAL250004914133	0	32	-1.0	-50.73	295.63	-0.06	-50.79
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914134	0	34	-1.0	-49.44	291.45	-1.08	-50.52
CC(C)OCCCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914135	0	35	-1.0	-50.19	316.00	-2.03	-52.22
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)N2C)=N1	REAL250004914136	0	30	-1.0	-49.85	279.74	-3.57	-53.42
C=CCC1(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)CCC1	REAL250004914137	0	33	-1.0	-51.20	296.05	-0.64	-51.84
COC1(CC(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)CCC1	REAL250004914138	0	33	-1.0	-52.50	291.92	-2.65	-55.15
CC1OCCCC1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914139	0	33	-1.0	-52.72	285.08	-1.92	-54.64
C#CCCCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914140	0	27	-1.0	-49.96	267.48	-1.51	-51.47
CN1N=NC(S(=O)(=O)[N-]C(=O)CCC2=CC=CC=N2)=N1	REAL250004914141	0	31	-1.0	-51.97	294.29	-1.56	-53.53
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2(C)CC2)=N1	REAL250004914142	0	29	-1.0	-49.24	269.90	-1.56	-50.80
CN1N=NC(S(=O)(=O)[N-]C(=O)CCC2=CC=NC=N2)=N1	REAL250004914143	0	30	-1.0	-50.00	289.27	-1.76	-51.76
CCC(C)CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914144	0	31	-1.0	-48.55	275.15	-1.54	-50.09
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(C)CCCCC2)=N1	REAL250004914145	0	35	-1.0	-51.22	294.23	-0.70	-51.92
CCN1C=C(CC(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C=N1	REAL250004914146	0	32	-1.0	-52.84	303.06	-1.93	-54.77
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C=N1	REAL250004914147	0	32	-1.0	-52.38	300.90	-2.12	-54.50
CN1N=NC(S(=O)(=O)[N-]C(=O)C=CC2=CC=CN2)=N1	REAL250004914148	0	28	-1.0	-53.07	273.76	-2.18	-55.25
CC(=O)N1CC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C1	REAL250004914149	0	30	-1.0	-49.76	286.70	-3.79	-53.55
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=CO1	REAL250004914150	0	26	-1.0	-52.66	260.98	-2.46	-55.12
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2=NNC=C2)=N1	REAL250004914151	0	26	-1.0	-56.34	257.79	-4.14	-60.48
CC(C)C1(C)CC1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914152	0	35	-1.0	-51.50	299.19	-0.67	-52.17
CC1CC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)CO1	REAL250004914153	0	30	-1.0	-47.23	273.61	-3.48	-50.71
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914154	0	28	-1.0	-48.83	265.97	-2.27	-51.10
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914155	0	29	-1.0	-48.09	277.10	-2.17	-50.26
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CCCCCC2)=N1	REAL250004914156	0	33	-1.0	-52.70	287.32	-0.39	-53.09
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2=COC=C2)=N1	REAL250004914157	0	26	-1.0	-50.63	259.45	-2.63	-53.26
CN1N=NC(S(=O)(=O)[N-]C(=O)CCN2C=CN=N2)=N1	REAL250004914158	0	28	-1.0	-48.95	274.91	-3.84	-52.79
COC(C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1)C(C)C	REAL250004914159	0	32	-1.0	-51.19	285.48	-1.72	-52.91
CN1CCC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C1=O	REAL250004914160	0	30	-1.0	-54.29	281.40	-3.71	-58.00
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CCCC2(C)C)=N1	REAL250004914161	0	35	-1.0	-51.56	297.40	-0.69	-52.25
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(C)CNC(=O)C2)=N1	REAL250004914162	0	30	-1.0	-52.82	278.65	-5.48	-58.30
CN1N=NC(S(=O)(=O)[N-]C(=O)CCC2=CC=NN2C)=N1	REAL250004914163	0	32	-1.0	-48.15	300.37	-2.25	-50.40
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(F)CCCC2)=N1	REAL250004914164	0	29	-1.0	-49.66	267.82	-1.67	-51.33
CCC1=NC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=CO1	REAL250004914165	0	28	-1.0	-54.31	277.06	-5.27	-59.58
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2C=CCCC2)=N1	REAL250004914166	0	33	-1.0	-50.89	290.85	-0.41	-51.30
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914167	0	30	-1.0	-57.04	284.79	-2.11	-59.15
CC1CCCC1CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914168	0	35	-1.0	-49.71	296.19	-0.54	-50.25
CC(C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1)C1=CC=CC=C1	REAL250004914169	0	32	-1.0	-50.76	295.64	-0.07	-50.83
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CC=NC=N2)=N1	REAL250004914170	0	24	-1.0	-50.89	247.17	-3.28	-54.17
CC1=CC(C)=NC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=C1	REAL250004914171	0	31	-1.0	-57.81	295.28	-1.81	-59.62
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CCC(F)C2)=N1	REAL250004914172	0	29	-1.0	-48.90	268.89	-1.61	-50.51
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(F)CCC2)=N1	REAL250004914173	0	26	-1.0	-49.21	251.89	-2.25	-51.46
CCOCC1(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)CC1	REAL250004914174	0	33	-1.0	-54.71	301.61	-1.38	-56.09
CC1CC(C)C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)O1	REAL250004914175	0	33	-1.0	-51.14	287.11	-1.28	-52.42
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914176	0	37	-1.0	-51.36	310.79	-0.65	-52.01
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C(F)F)=N1	REAL250004914177	0	26	-1.0	-52.27	263.70	-1.84	-54.11
CCCCC(C)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914178	0	34	-1.0	-49.26	300.37	-0.74	-50.00
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CN=NN2C)=N1	REAL250004914179	0	25	-1.0	-44.03	250.29	-4.43	-48.46
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CCCOCC2)=N1	REAL250004914180	0	33	-1.0	-48.66	283.45	-2.91	-51.57
COC(C)(C)CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914181	0	32	-1.0	-51.94	281.24	-2.30	-54.24
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=NC=CS2)=N1	REAL250004914182	0	22	-1.0	-52.32	242.78	-4.25	-56.57
CC1=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C=C(C#N)O1	REAL250004914183	0	27	-1.0	-44.68	277.77	-1.95	-46.63
CN1N=NC(S(=O)(=O)[N-]C(=O)CC(C)(C)C#N)=N1	REAL250004914184	0	29	-1.0	-42.24	271.17	-2.07	-44.31
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914185	0	32	-1.0	-52.83	283.68	-2.39	-55.22
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CCC(F)(F)C2)=N1	REAL250004914186	0	29	-1.0	-49.90	274.61	-1.52	-51.42
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1)[NH+](C)C	REAL250004914187	0	37	0.0	-42.90	299.68	-0.98	-43.88
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1)N(C)C	REAL250004914187	1	36	-1.0	-47.84	302.62	-2.47	-50.31
CCC1=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C=CO1	REAL250004914188	0	29	-1.0	-52.96	278.56	-1.70	-54.66
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2CCCOC2)=N1	REAL250004914189	0	33	-1.0	-50.68	289.54	-2.68	-53.36
CN1N=NC(S(=O)(=O)[N-]C(=O)CCC2=CN=CC=N2)=N1	REAL250004914190	0	30	-1.0	-50.70	289.07	-3.42	-54.12
CC1=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C=CN1C	REAL250004914191	0	30	-1.0	-58.89	280.70	-1.21	-60.10
CC1COCCC1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914192	0	33	-1.0	-49.78	288.49	-2.88	-52.66
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=NS1	REAL250004914193	0	25	-1.0	-54.69	263.27	-3.03	-57.72
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C=CO1	REAL250004914194	0	32	-1.0	-53.51	298.55	-1.08	-54.59
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=C1	REAL250004914195	0	31	-1.0	-50.74	294.24	-1.56	-52.30
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=COC(C3CC3)=N2)=N1	REAL250004914196	0	29	-1.0	-54.67	287.04	-4.45	-59.12
CSC1(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)CCC1	REAL250004914197	0	30	-1.0	-49.68	288.01	-1.21	-50.89
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)O1	REAL250004914198	0	28	-1.0	-47.53	284.72	-2.60	-50.13
CN1N=NC(S(=O)(=O)[N-]C(=O)CCOCC(F)F)=N1	REAL250004914199	0	29	-1.0	-49.71	287.24	-3.22	-52.93
CN1N=NC(S(=O)(=O)[N-]C(=O)CCC(F)F)=N1	REAL250004914200	0	25	-1.0	-48.11	252.86	-2.54	-50.65
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914201	0	29	-1.0	-50.62	268.74	-1.36	-51.98
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2OCCCO2)=N1	REAL250004914202	0	31	-1.0	-50.85	284.02	-3.15	-54.00
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2OCCO2)=N1	REAL250004914203	0	28	-1.0	-51.60	265.83	-4.07	-55.67
COC(C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1)C1CC1	REAL250004914204	0	30	-1.0	-51.07	283.80	-1.94	-53.01
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=CC=N1	REAL250004914205	0	28	-1.0	-49.36	273.10	-2.35	-51.71
CN1N=NC(S(=O)(=O)[N-]C(=O)C(C)(C)C(F)F)=N1	REAL250004914206	0	28	-1.0	-46.19	268.75	-2.19	-48.38
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=C(C#N)N(C)N=C2)=N1	REAL250004914207	0	27	-1.0	-50.73	279.11	-3.39	-54.12
COC1(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)CCCC1	REAL250004914208	0	33	-1.0	-50.70	288.35	-2.77	-53.47
CN1C=CC(C=CC(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=C1	REAL250004914209	0	31	-1.0	-57.42	297.40	-0.36	-57.78
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914210	0	35	-1.0	-52.04	304.44	-1.58	-53.62
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=N1	REAL250004914211	0	28	-1.0	-49.45	279.20	-6.45	-55.90
CN1N=NC(S(=O)(=O)[N-]C(=O)C[C@H]2CCOC2)=N1	REAL250004914212	0	30	-1.0	-49.23	273.22	-3.44	-52.67
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=C(Cl)OC=C2)=N1	REAL250004914213	0	23	-1.0	-51.19	253.75	-2.70	-53.89
CSC1(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)CC1	REAL250004914214	0	27	-1.0	-49.39	273.11	-1.61	-51.00
CCC(C)CCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914215	0	34	-1.0	-48.62	297.49	-0.86	-49.48
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=C3CCCC3=CO2)=N1	REAL250004914216	0	30	-1.0	-56.14	284.15	-1.37	-57.51
CCC1OCCC1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914217	0	33	-1.0	-47.57	296.00	-2.67	-50.24
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CCC(=O)N2C)=N1	REAL250004914218	0	30	-1.0	-50.96	283.06	-3.22	-54.18
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C2)=N1	REAL250004914219	0	32	-1.0	-50.60	280.40	-1.36	-51.96
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=CS1	REAL250004914220	0	26	-1.0	-52.81	269.36	-1.52	-54.33
CC1=COC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=C1C	REAL250004914221	0	29	-1.0	-53.86	277.99	-1.93	-55.79
CN1N=NC(S(=O)(=O)[N-]C(=O)COC(F)F)=N1	REAL250004914222	0	23	-1.0	-49.03	243.02	-3.83	-52.86
COCC1(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)CCC1	REAL250004914223	0	33	-1.0	-54.53	295.76	-2.12	-56.65
CN1N=CC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=N1	REAL250004914224	0	25	-1.0	-51.78	255.08	-5.16	-56.94
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914225	0	29	-1.0	-54.93	282.62	-1.87	-56.80
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)OC=C1	REAL250004914226	0	32	-1.0	-55.05	297.55	-1.27	-56.32
CSCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914227	0	32	-1.0	-47.54	298.91	-1.33	-48.87
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(C)CC=CCC2)=N1	REAL250004914228	0	33	-1.0	-50.29	289.09	-0.79	-51.08
CC1=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C=CS1	REAL250004914229	0	26	-1.0	-51.80	264.45	-1.55	-53.35
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2CCC3CC32)=N1	REAL250004914230	0	33	-1.0	-49.27	292.11	-0.19	-49.46
CN1N=NC(S(=O)(=O)[N-]C(=O)CCC2=CN=CN=C2)=N1	REAL250004914231	0	30	-1.0	-47.52	289.74	-1.78	-49.30
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914232	0	29	-1.0	-50.71	272.00	-1.35	-52.06
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CC2(F)F)=N1	REAL250004914233	0	23	-1.0	-48.51	242.22	-2.64	-51.15
CN1N=NC(S(=O)(=O)[N-]C(=O)C(C)(C)C2CCC2)=N1	REAL250004914234	0	35	-1.0	-51.49	297.88	-0.69	-52.18
CN1N=NC(S(=O)(=O)[N-]C(=O)CSC(F)F)=N1	REAL250004914235	0	23	-1.0	-47.78	254.91	-2.74	-50.52
CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914236	0	35	-1.0	-50.76	310.92	-0.05	-50.81
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914237	0	31	-1.0	-49.06	286.88	-2.94	-52.00
CC(C)CCCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914238	0	34	-1.0	-48.64	300.76	-0.74	-49.38
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CSC(C#N)=C2)=N1	REAL250004914239	0	24	-1.0	-48.21	268.13	-1.78	-49.99
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=NSC=C2)=N1	REAL250004914240	0	22	-1.0	-54.16	241.32	-3.83	-57.99
CCC1CCCC1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914241	0	35	-1.0	-51.77	297.98	-0.52	-52.29
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914242	0	28	-1.0	-53.11	279.28	-1.99	-55.10
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914243	0	29	-1.0	-50.81	269.71	-1.50	-52.31
CN1N=NC(S(=O)(=O)[N-]C(=O)C=CC2CCOC2)=N1	REAL250004914244	0	31	-1.0	-49.99	288.41	-2.89	-52.88
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=NN3CCCC3=C2)=N1	REAL250004914245	0	30	-1.0	-62.24	284.02	-2.69	-64.93
CC1CCCC1(C)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914246	0	35	-1.0	-51.51	295.51	-0.34	-51.85
CC1=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C=C(C#N)N1	REAL250004914247	0	28	-1.0	-49.88	281.82	-2.55	-52.43
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=C3CCCN3N=C2)=N1	REAL250004914248	0	30	-1.0	-55.98	284.47	-2.70	-58.68
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914249	0	29	-1.0	-49.46	267.89	-1.98	-51.44
CN1N=NC(S(=O)(=O)[N-]C(=O)C(C)(C)C(C)(F)F)=N1	REAL250004914250	0	31	-1.0	-55.49	282.17	-1.76	-57.25
CN1N=NC(S(=O)(=O)[N-]C(=O)CSC2CC2)=N1	REAL250004914251	0	27	-1.0	-49.75	273.81	-1.43	-51.18
CN1C=CC(CCC(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=N1	REAL250004914252	0	32	-1.0	-54.11	302.93	-2.09	-56.20
CC1=C(CC(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C=NN1C	REAL250004914253	0	32	-1.0	-52.96	298.98	-2.39	-55.35
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)=N1	REAL250004914254	0	30	-1.0	-50.83	282.89	-0.54	-51.37
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=N1	REAL250004914255	0	28	-1.0	-51.88	276.89	-4.32	-56.20
CNC(=O)NCCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914256	0	31	-1.0	-55.99	294.36	-6.60	-62.59
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914257	0	32	-1.0	-49.90	288.29	-1.28	-51.18
CCC1CC1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914258	0	29	-1.0	-50.49	266.52	-1.35	-51.84
CC(C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1)C(C)(F)F	REAL250004914259	0	28	-1.0	-54.19	266.80	-2.13	-56.32
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914260	0	28	-1.0	-44.13	272.10	-3.58	-47.71
CN1N=NC(S(=O)(=O)[N-]C(=O)CCCC#N)=N1	REAL250004914261	0	26	-1.0	-52.40	261.06	-2.29	-54.69
CN1N=NC(S(=O)(=O)[N-]C(=O)C(F)=C2CCCC2)=N1	REAL250004914262	0	30	-1.0	-50.36	280.16	-0.90	-51.26
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CC3CCC2CC3)=N1	REAL250004914263	0	36	-1.0	-51.01	297.01	-0.18	-51.19
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2(C#N)CC2)=N1	REAL250004914264	0	27	-1.0	-57.05	266.68	-1.95	-59.00
CC1=CSC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=C1	REAL250004914265	0	26	-1.0	-51.76	269.15	-1.59	-53.35
CCCC(OC)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914266	0	32	-1.0	-50.20	294.29	-1.87	-52.07
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=N1	REAL250004914267	0	26	-1.0	-59.91	260.19	-3.53	-63.44
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=C(C3CC3)OC=N2)=N1	REAL250004914268	0	29	-1.0	-56.70	283.36	-4.38	-61.08
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=C(F)C=CS2)=N1	REAL250004914269	0	23	-1.0	-55.17	252.62	-2.20	-57.37
COCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914270	0	35	-1.0	-49.58	306.16	-2.63	-52.21
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914271	0	32	-1.0	-50.64	293.50	-0.57	-51.21
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CN=CS2)=N1	REAL250004914272	0	22	-1.0	-49.86	242.48	-4.12	-53.98
COC(C)(C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1)C1CC1	REAL250004914273	0	33	-1.0	-48.97	290.82	-1.77	-50.74
CC1=NC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=C(C)O1	REAL250004914274	0	28	-1.0	-55.09	273.57	-5.21	-60.30
CN1N=NC(S(=O)(=O)[N-]C(=O)CCCC2CC2)=N1	REAL250004914275	0	32	-1.0	-48.65	293.31	-0.46	-49.11
CN1N=NC(S(=O)(=O)[N-]C(=O)CCC2=NC=CC=N2)=N1	REAL250004914276	0	30	-1.0	-53.61	290.08	-2.59	-56.20
CN1N=NC(S(=O)(=O)[N-]C(=O)CC(C)(C)C2CC2)=N1	REAL250004914277	0	35	-1.0	-47.52	295.60	-0.43	-47.95
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=C(C3CC3)N=CO2)=N1	REAL250004914278	0	29	-1.0	-52.46	283.01	-4.32	-56.78
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(F)CCCCC2)=N1	REAL250004914279	0	32	-1.0	-49.55	285.63	-1.08	-50.63
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CC=CC(C#N)=N2)=N1	REAL250004914280	0	26	-1.0	-54.86	273.14	-2.78	-57.64
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CCCSC2)=N1	REAL250004914281	0	30	-1.0	-47.77	280.65	-1.30	-49.07
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=NN3CCOC3=C2)=N1	REAL250004914282	0	28	-1.0	-57.11	274.97	-5.59	-62.70
CC1CC1CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914283	0	29	-1.0	-49.18	268.97	-1.40	-50.58
CN1C=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)N=N1	REAL250004914284	0	25	-1.0	-55.21	255.70	-5.01	-60.22
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CON=C2C2CC2)=N1	REAL250004914285	0	29	-1.0	-48.52	284.56	-1.65	-50.17
CN1C=NC=C1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914286	0	26	-1.0	-51.58	255.47	-1.67	-53.25
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C=N1	REAL250004914287	0	31	-1.0	-50.78	295.16	-1.77	-52.55
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914288	0	30	-1.0	-48.55	282.59	-1.29	-49.84
COCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914289	0	35	-1.0	-51.80	307.03	-2.82	-54.62
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(F)CCOC2)=N1	REAL250004914290	0	27	-1.0	-47.78	258.89	-4.26	-52.04
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(CCF)CC2)=N1	REAL250004914291	0	29	-1.0	-49.49	278.19	-1.46	-50.95
CCC1=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C=CN1C	REAL250004914292	0	33	-1.0	-59.56	302.18	-0.49	-60.05
CN1N=NC(S(=O)(=O)[N-]C(=O)C(C)(C)C2CC2)=N1	REAL250004914293	0	32	-1.0	-50.94	282.66	-1.12	-52.06
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2(C)CCCC2)=N1	REAL250004914294	0	35	-1.0	-48.84	296.40	-0.48	-49.32
CN1N=NC(S(=O)(=O)[N-]C(=O)CCCCCC#N)=N1	REAL250004914295	0	32	-1.0	-53.89	304.05	-0.73	-54.62
CCOC1CC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C1	REAL250004914296	0	33	-1.0	-48.30	300.14	-2.36	-50.66
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(C3CCC3)CCC2)=N1	REAL250004914297	0	36	-1.0	-50.40	303.28	0.34	-50.06
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CCC(C)(C)CC2)=N1	REAL250004914298	0	36	-1.0	-52.43	308.01	-0.02	-52.45
CC1CC=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)CC1	REAL250004914299	0	33	-1.0	-52.16	292.92	-0.36	-52.52
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)N=N1	REAL250004914300	0	27	-1.0	-55.57	268.85	-3.57	-59.14
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)=N1	REAL250004914301	0	31	-1.0	-54.55	276.89	-3.14	-57.69
CC(C)CCCCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914302	0	37	-1.0	-48.40	322.26	0.04	-48.36
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(C)CCCCO2)=N1	REAL250004914303	0	33	-1.0	-50.52	286.35	-2.65	-53.17
CN1N=NC(S(=O)(=O)[N-]C(=O)C2C[C@H]3CC(=O)[C@@H]2C3)=N1	REAL250004914304	0	32	-1.0	-53.05	287.60	-1.64	-54.69
CC(C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1)C1CCC1	REAL250004914305	0	32	-1.0	-49.97	285.54	-0.92	-50.89
CCC(CC(F)F)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914306	0	31	-1.0	-47.88	285.54	-0.75	-48.63
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914307	0	35	-1.0	-51.87	304.39	-1.44	-53.31
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914308	0	29	-1.0	-60.40	278.64	-2.84	-63.24
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914309	0	37	-1.0	-50.20	313.57	-0.30	-50.50
CC1=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)N(C)N=C1	REAL250004914310	0	29	-1.0	-48.45	273.65	-2.34	-50.79
COCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914311	0	35	-1.0	-48.15	303.49	-2.48	-50.63
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CCC(F)CC2)=N1	REAL250004914312	0	32	-1.0	-47.41	287.25	-0.94	-48.35
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=N1	REAL250004914313	0	31	-1.0	-57.63	294.45	-1.67	-59.30
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)N=C1C	REAL250004914314	0	31	-1.0	-57.92	291.51	-1.90	-59.82
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2CC(F)(F)C2)=N1	REAL250004914315	0	29	-1.0	-48.10	279.76	-1.34	-49.44
C=CCC1(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)CCCC1	REAL250004914316	0	36	-1.0	-50.59	308.55	0.68	-49.91
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])=N1	REAL250004914317	0	25	-1.0	-45.50	258.17	-2.43	-47.93
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CC3C=CC2C3)=N1	REAL250004914318	0	31	-1.0	-50.89	277.26	-0.83	-51.72
CCCC1=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C=CN1	REAL250004914319	0	33	-1.0	-58.50	303.81	-1.33	-59.83
COC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914320	0	35	-1.0	-50.34	311.55	-1.35	-51.69
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CCC3CC3C2)=N1	REAL250004914321	0	33	-1.0	-49.87	288.00	-0.38	-50.25
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CC23CC3)=N1	REAL250004914322	0	27	-1.0	-51.39	261.66	-1.32	-52.71
CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914323	0	29	-1.0	-49.66	277.51	-0.46	-50.12
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(C)CC2(F)F)=N1	REAL250004914324	0	26	-1.0	-49.50	259.82	-1.93	-51.43
CC(CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1)N1C=CC=N1	REAL250004914325	0	32	-1.0	-49.02	295.66	-2.13	-51.15
CN1N=NC(S(=O)(=O)[N-]C(=O)C(F)=C2CCC2)=N1	REAL250004914326	0	27	-1.0	-50.97	264.18	-1.50	-52.47
CC1CCCCC1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914327	0	35	-1.0	-49.70	297.03	-0.47	-50.17
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CCCC(F)C2)=N1	REAL250004914328	0	32	-1.0	-49.97	287.24	-0.94	-50.91
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(C)CC2(F)Cl)=N1	REAL250004914329	0	26	-1.0	-46.81	269.86	-1.62	-48.43
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(C)CC2F)=N1	REAL250004914330	0	26	-1.0	-54.85	253.60	-2.01	-56.86
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914331	0	32	-1.0	-49.00	283.97	-1.43	-50.43
CC1=C(C)CC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)CC1	REAL250004914332	0	36	-1.0	-50.18	310.72	0.05	-50.13
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CC3(CCC3)C2)=N1	REAL250004914333	0	33	-1.0	-50.28	294.28	-0.44	-50.72
COC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=C1	REAL250004914334	0	29	-1.0	-56.84	281.91	-3.75	-60.59
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=N1	REAL250004914335	0	29	-1.0	-60.23	281.50	-2.67	-62.90
CN1N=NC(S(=O)(=O)[N-]C(=O)C=CC2CCCC2)=N1	REAL250004914336	0	33	-1.0	-50.64	298.26	-0.28	-50.92
COC1(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)CC1	REAL250004914337	0	27	-1.0	-49.29	259.55	-3.61	-52.90
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CCC(=O)C2)=N1	REAL250004914338	0	28	-1.0	-47.69	265.74	-2.57	-50.26
COCC1(CC(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)CC1	REAL250004914339	0	33	-1.0	-49.81	302.40	-2.47	-52.28
CN1C=CC(CC(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=N1	REAL250004914340	0	29	-1.0	-58.18	280.74	-2.81	-60.99
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(CF)CCC2)=N1	REAL250004914341	0	29	-1.0	-53.15	270.00	-1.63	-54.78
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)N=N1	REAL250004914342	0	29	-1.0	-54.70	290.06	-3.59	-58.29
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)O1	REAL250004914343	0	27	-1.0	-50.65	271.74	-2.82	-53.47
CN1N=NC(S(=O)(=O)[N-]C(=O)CCCCC#N)=N1	REAL250004914344	0	29	-1.0	-50.21	282.54	-1.51	-51.72
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(CF)CC2)=N1	REAL250004914345	0	26	-1.0	-46.76	253.63	-2.03	-48.79
CC(=CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914346	0	30	-1.0	-52.67	285.79	-0.98	-53.65
C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)CC1	REAL250004914347	0	35	-1.0	-49.92	301.72	-0.42	-50.34
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C=CN1	REAL250004914348	0	33	-1.0	-58.61	302.41	-1.51	-60.12
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2CCC2)=N1	REAL250004914349	0	33	-1.0	-51.41	298.89	-0.05	-51.46
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]3C=C[C@H]2CC3)=N1	REAL250004914350	0	34	-1.0	-50.98	292.41	-0.30	-51.28
CC(CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1)N1C=CN=C1	REAL250004914351	0	32	-1.0	-45.61	296.27	-0.64	-46.25
CCN1C=CC(CC(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=N1	REAL250004914352	0	32	-1.0	-58.49	302.27	-1.96	-60.45
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC3)=N1	REAL250004914353	0	28	-1.0	-48.65	265.45	-3.54	-52.19
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CC2C2CCCC2)=N1	REAL250004914354	0	36	-1.0	-51.58	315.79	0.49	-51.09
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914355	0	34	-1.0	-50.47	294.85	-1.12	-51.59
CC(=CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1)C(C)(C)C	REAL250004914356	0	35	-1.0	-51.13	302.71	-0.61	-51.74
CN1C=C(C=CC(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)N=N1	REAL250004914357	0	29	-1.0	-58.49	289.36	-3.51	-62.00
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CC3CC3C2)=N1	REAL250004914358	0	30	-1.0	-50.85	271.97	-0.97	-51.82
CC(=CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1)C1=CC=CO1	REAL250004914359	0	30	-1.0	-50.69	288.20	-1.20	-51.89
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CCCC3CC32)=N1	REAL250004914360	0	33	-1.0	-51.16	287.38	-0.44	-51.60
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CC=C(CF)C=C2)=N1	REAL250004914361	0	29	-1.0	-52.98	284.31	-0.36	-53.34
CN1N=NC(S(=O)(=O)[N-]C(=O)CCC2CC2(F)F)=N1	REAL250004914362	0	29	-1.0	-50.05	283.86	-1.10	-51.15
CC1=C(CC(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)OC=C1	REAL250004914363	0	29	-1.0	-51.88	280.01	-1.81	-53.69
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CN=C3CCCN23)=N1	REAL250004914364	0	30	-1.0	-55.91	284.13	-1.79	-57.70
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914365	0	34	-1.0	-48.45	305.43	-0.73	-49.18
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C(N)=N1	REAL250004914366	0	29	-1.0	-46.29	278.41	-4.09	-50.38
CC(CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914367	0	32	-1.0	-49.53	297.74	-1.18	-50.71
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CCC2(C)C)=N1	REAL250004914368	0	32	-1.0	-51.02	283.51	-1.32	-52.34
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914369	0	33	-1.0	-53.86	289.04	-1.32	-55.18
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CN(C3CC3)N=N2)=N1	REAL250004914370	0	29	-1.0	-54.85	285.51	-3.47	-58.32
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(C(C)(F)F)CC2)=N1	REAL250004914371	0	29	-1.0	-48.55	281.13	-1.40	-49.95
CN1N=NC(S(=O)(=O)[N-]C(=O)COCC(F)F)=N1	REAL250004914372	0	26	-1.0	-56.15	266.29	-2.92	-59.07
CCCC=CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914373	0	29	-1.0	-50.44	274.88	-1.43	-51.87
CC1=CCC(C)(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)CC1	REAL250004914374	0	36	-1.0	-50.87	309.73	-0.19	-51.06
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2F)=N1	REAL250004914375	0	25	-1.0	-60.19	256.73	-2.99	-63.18
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914376	0	26	-1.0	-53.10	257.93	-2.60	-55.70
COCC(OC)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914377	0	30	-1.0	-48.79	285.64	-4.20	-52.99
CC(CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1)C1=CC=CO1	REAL250004914378	0	32	-1.0	-48.38	297.53	-1.09	-49.47
CCCC(OCC)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914379	0	35	-1.0	-51.82	311.47	-1.11	-52.93
COC1CC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C1	REAL250004914380	0	30	-1.0	-52.29	278.88	-3.32	-55.61
CCOC(C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1)C1CC1	REAL250004914381	0	33	-1.0	-52.58	300.99	-0.97	-53.55
CN1N=NC(S(=O)(=O)[N-]C(=O)C=CC2=CC=CS2)=N1	REAL250004914382	0	27	-1.0	-51.74	278.90	-1.00	-52.74
CC(CF)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914383	0	25	-1.0	-44.60	245.04	-2.80	-47.40
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CN(C3CC3)N=C2)=N1	REAL250004914384	0	30	-1.0	-52.70	290.37	-1.97	-54.67
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2=CSC=N2)=N1	REAL250004914385	0	25	-1.0	-53.84	262.19	-3.41	-57.25
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@@H]2COC(=O)N2)=N1	REAL250004914386	0	25	-1.0	-48.44	251.09	-6.98	-55.42
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CCCC3(CC3)C2)=N1	REAL250004914387	0	36	-1.0	-50.32	312.29	0.27	-50.05
CCCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914388	0	32	-1.0	-48.30	298.57	-1.42	-49.72
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914389	0	29	-1.0	-49.74	280.63	-1.02	-50.76
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914389	1	30	0.0	-48.07	283.00	-0.54	-48.61
CCOC1(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)CCC1	REAL250004914390	0	33	-1.0	-50.97	295.93	-2.54	-53.51
COC(C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1)C1CCC1	REAL250004914391	0	33	-1.0	-52.37	295.13	-1.25	-53.62
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3COC[C@@H]32)=N1	REAL250004914392	0	28	-1.0	-50.29	264.85	-3.40	-53.69
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)=N1	REAL250004914393	0	30	-1.0	-50.06	273.13	-0.95	-51.01
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CCC3(CC3)CC2)=N1	REAL250004914394	0	36	-1.0	-49.86	312.25	0.27	-49.59
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)=N1	REAL250004914395	0	30	-1.0	-49.91	277.79	-0.90	-50.81
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914396	0	29	-1.0	-52.66	280.69	-2.68	-55.34
CCOC(C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1)C(C)C	REAL250004914397	0	35	-1.0	-51.47	306.97	-0.80	-52.27
CC(C)[C@H](NC=O)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914398	0	32	-1.0	-48.14	289.93	-3.82	-51.96
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914399	0	25	-1.0	-46.90	252.81	-3.23	-50.13
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914400	0	28	-1.0	-47.23	274.31	-2.49	-49.72
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2=CC=CO2)=N1	REAL250004914401	0	30	-1.0	-50.41	291.08	-0.97	-51.38
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914402	0	32	-1.0	-47.57	291.58	-4.43	-52.00
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)O2)=N1	REAL250004914403	0	26	-1.0	-53.50	257.20	-2.21	-55.71
CN1N=NC(S(=O)(=O)[N-]C(=O)C2COC(=O)N2C)=N1	REAL250004914404	0	28	-1.0	-48.08	270.08	-4.30	-52.38
CN1N=NC(S(=O)(=O)[N-]C(=O)C23CC2CCCC3)=N1	REAL250004914405	0	33	-1.0	-52.67	288.28	-0.46	-53.13
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(C(F)F)CCC2)=N1	REAL250004914406	0	29	-1.0	-47.00	275.61	-1.55	-48.55
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914407	0	32	-1.0	-52.50	287.00	-2.12	-54.62
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CC(C3CC3)C2)=N1	REAL250004914408	0	33	-1.0	-51.47	298.07	-0.11	-51.58
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(F)CCOCC2)=N1	REAL250004914409	0	30	-1.0	-48.16	276.93	-3.48	-51.64
CC1C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C1C1CC1	REAL250004914410	0	33	-1.0	-52.01	300.93	-0.05	-52.06
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CCCC23CC3)=N1	REAL250004914411	0	33	-1.0	-52.05	292.33	-0.52	-52.57
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(C)CC3CCC2C3)=N1	REAL250004914412	0	36	-1.0	-53.68	299.71	-0.42	-54.10
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914413	0	32	-1.0	-48.20	290.41	-1.83	-50.03
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CC=CN=N2)=N1	REAL250004914414	0	24	-1.0	-55.19	247.21	-4.17	-59.36
COC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914415	0	29	-1.0	-62.99	279.68	-2.50	-65.49
CC1CC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C(C)O1	REAL250004914416	0	33	-1.0	-48.35	290.97	-2.85	-51.20
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CC3CC2C2CC23)=N1	REAL250004914417	0	34	-1.0	-51.65	282.02	-0.38	-52.03
CCN1C=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C(C)=N1	REAL250004914418	0	32	-1.0	-52.98	300.40	-2.03	-55.01
COCC=CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914419	0	27	-1.0	-51.41	265.64	-3.93	-55.34
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=COC(C#N)=C2)=N1	REAL250004914420	0	24	-1.0	-45.56	259.88	-2.77	-48.33
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914421	0	25	-1.0	-55.75	252.06	-3.38	-59.13
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914422	0	33	-1.0	-50.91	295.76	0.02	-50.89
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=C1C	REAL250004914423	0	32	-1.0	-53.20	298.09	-2.15	-55.35
CN1N=NC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=N1	REAL250004914424	0	24	-1.0	-53.16	250.01	-5.60	-58.76
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CN=C(C3CC3)O2)=N1	REAL250004914425	0	29	-1.0	-51.40	286.70	-3.82	-55.22
CC1=NC=C(CC(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)O1	REAL250004914426	0	28	-1.0	-51.81	276.12	-4.99	-56.80
CC1=COC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=C1	REAL250004914427	0	26	-1.0	-53.15	260.65	-2.59	-55.74
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2CCNC2=O)=N1	REAL250004914428	0	30	-1.0	-62.97	277.14	-3.89	-66.86
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CNC(=O)N2C)=N1	REAL250004914429	0	29	-1.0	-50.56	276.04	-5.78	-56.34
CC1=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)NC=N1	REAL250004914430	0	26	-1.0	-50.75	255.46	-3.23	-53.98
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CC(=O)N(C)C=N2)=N1	REAL250004914431	0	28	-1.0	-58.75	277.45	-2.78	-61.53
CCCC(CC)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914432	0	34	-1.0	-48.68	294.72	-0.25	-48.93
CN1N=NC(S(=O)(=O)[N-]C(=O)C2C3(CC3)C23CC3)=N1	REAL250004914433	0	31	-1.0	-52.93	294.15	0.17	-52.76
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CCC=CCC2)=N1	REAL250004914434	0	33	-1.0	-49.46	286.88	-0.53	-49.99
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=C1C	REAL250004914435	0	33	-1.0	-58.62	302.31	-0.32	-58.94
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(C)CC(F)(F)C2)=N1	REAL250004914436	0	29	-1.0	-45.33	275.03	-1.61	-46.94
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@]2(C)CCC(=O)N2)=N1	REAL250004914437	0	30	-1.0	-49.23	279.85	-5.07	-54.30
CN1N=NC(S(=O)(=O)[N-]C(=O)C=CC2=CSC=C2)=N1	REAL250004914438	0	27	-1.0	-51.63	278.74	-1.12	-52.75
CN1N=NC(S(=O)(=O)[N-]C(=O)C[C@@H]2C[C@H]2C2CC2)=N1	REAL250004914439	0	33	-1.0	-49.41	303.20	0.23	-49.18
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914440	0	32	-1.0	-47.19	280.55	-1.29	-48.48
CN1N=NC(S(=O)(=O)[N-]C(=O)COC2CC2)=N1	REAL250004914441	0	27	-1.0	-51.70	263.64	-2.44	-54.14
CC1COC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C1	REAL250004914442	0	30	-1.0	-52.45	275.50	-2.37	-54.82
C=C1CCC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)CC1	REAL250004914443	0	33	-1.0	-49.24	293.25	-0.58	-49.82
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CCC=CCCC2)=N1	REAL250004914444	0	36	-1.0	-49.56	299.30	-0.19	-49.75
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CC=NN2C2CC2)=N1	REAL250004914445	0	30	-1.0	-49.41	286.65	-1.39	-50.80
CC(C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1)C1CCCO1	REAL250004914446	0	33	-1.0	-51.41	287.05	-1.72	-53.13
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(C3CC3)CCC2)=N1	REAL250004914447	0	33	-1.0	-51.53	288.90	-0.34	-51.87
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)=N1	REAL250004914448	0	30	-1.0	-51.19	273.38	-0.58	-51.77
COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914449	0	29	-1.0	-56.27	284.44	-2.13	-58.40
C[C@@H]1CC=CC[C@H]1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914450	0	33	-1.0	-50.82	291.02	-0.64	-51.46
C#CCSCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914451	0	25	-1.0	-50.86	269.01	-1.73	-52.59
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=NC=CC=N2)=N1	REAL250004914452	0	24	-1.0	-59.44	247.81	-3.89	-63.33
CN1N=NC(S(=O)(=O)[N-]C(=O)C2C3CCC(=O)C32)=N1	REAL250004914453	0	29	-1.0	-51.48	267.46	-2.02	-53.50
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914454	0	33	-1.0	-48.48	300.70	-2.18	-50.66
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2=CON=C2)=N1	REAL250004914455	0	25	-1.0	-48.87	253.69	-3.19	-52.06
CN1N=NC(S(=O)(=O)[N-]C(=O)CCN2C=NN=N2)=N1	REAL250004914456	0	27	-1.0	-47.79	269.64	-3.43	-51.22
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)=N1	REAL250004914457	0	30	-1.0	-52.74	274.58	-1.01	-53.75
CN1C=NC(C=CC(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=C1	REAL250004914458	0	30	-1.0	-60.26	293.19	-0.64	-60.90
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2CC=CCC2)=N1	REAL250004914459	0	33	-1.0	-49.68	290.78	-0.40	-50.08
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CC[C@@H]3C[C@@H]3CC2)=N1	REAL250004914460	0	36	-1.0	-49.90	294.90	-0.06	-49.96
C=C(C)CCC(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004923271	0	40	-1.0	-48.06	347.07	5.54	-42.52
CC(C(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1)=C1CC1	REAL250004923272	0	38	-1.0	-52.37	336.05	5.89	-46.48
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C2CC(F)C2)C=C1	REAL250004923273	0	37	-1.0	-46.83	324.49	4.92	-41.91
CCC(F)C(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004923274	0	36	-1.0	-47.43	319.12	4.36	-43.07
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)CCC(N)=O)C=C1	REAL250004923275	0	37	-1.0	-49.10	328.83	0.38	-48.72
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C2CC2F)C=C1	REAL250004923276	0	34	-1.0	-53.94	307.87	4.39	-49.55
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C=CC2CC2)C=C1	REAL250004923277	0	38	-1.0	-50.99	336.71	5.74	-45.25
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004923278	0	37	-1.0	-50.59	323.04	5.01	-45.58
CO[C@H](C)C(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004923279	0	37	-1.0	-51.44	324.09	3.51	-47.93
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)C=C1	REAL250004923280	0	40	-1.0	-51.52	342.54	5.65	-45.87
C#CCOCC(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004923281	0	36	-1.0	-53.00	331.51	4.30	-48.70
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004923282	0	36	-1.0	-51.60	324.53	5.45	-46.15
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)C=C1	REAL250004923283	0	35	-1.0	-47.69	316.10	0.27	-47.42
CCCCCCOCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923284	0	37	-1.0	-50.99	328.15	2.35	-48.64
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=CC=C(Cl)O1	REAL250004923285	0	22	-1.0	-48.43	244.70	-0.24	-48.67
CN1C=C(C=CC(=O)[N-]S(=O)(=O)C2=CC=CO2)C=N1	REAL250004923286	0	29	-1.0	-55.77	281.23	0.19	-55.58
O=C(CCC1=CSC=C1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923287	0	28	-1.0	-47.89	278.98	1.58	-46.31
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CCOCC1	REAL250004923288	0	29	-1.0	-49.89	260.81	-1.01	-50.90
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=CC=C(F)C(F)=C1	REAL250004923289	0	25	-1.0	-45.24	257.91	1.38	-43.86
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=C1F	REAL250004923290	0	29	-1.0	-50.18	280.84	0.65	-49.53
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1	REAL250004923291	0	28	-1.0	-53.43	276.50	1.52	-51.91
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C2=CC=CO2)O1	REAL250004923292	0	29	-1.0	-53.38	282.08	1.36	-52.02
N#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1	REAL250004923293	0	26	-1.0	-51.15	266.06	1.64	-49.51
O=C(CC1=CC=CC(F)=C1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923294	0	28	-1.0	-48.85	274.01	1.91	-46.94
O=C(CC1CCCCC1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923295	0	34	-1.0	-49.70	287.43	2.13	-47.57
O=C(CC1=CC=CC=C1Cl)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923296	0	28	-1.0	-51.18	281.52	2.27	-48.91
CC1=CC=C(OCC(=O)[N-]S(=O)(=O)C2=CC=CO2)C=C1	REAL250004923297	0	32	-1.0	-51.94	297.92	2.44	-49.50
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=CC(F)=CC(F)=C1	REAL250004923298	0	25	-1.0	-45.64	258.04	1.39	-44.25
COC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923299	0	32	-1.0	-54.28	295.92	1.20	-53.08
O=C(CN1CCSC1=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923300	0	27	-1.0	-56.22	271.47	-0.81	-57.03
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C(C)S1	REAL250004923301	0	28	-1.0	-52.78	276.38	1.70	-51.08
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CC=CO2)C=C1	REAL250004923302	0	31	-1.0	-50.51	289.00	2.52	-47.99
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=C1F	REAL250004923303	0	28	-1.0	-50.56	271.92	1.97	-48.59
COC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=CC=C1C	REAL250004923304	0	32	-1.0	-53.30	294.75	1.29	-52.01
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=N1	REAL250004923305	0	28	-1.0	-48.01	272.32	-2.03	-50.04
CC(=O)C1=CN(C)C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1	REAL250004923306	0	31	-1.0	-50.04	294.46	1.65	-48.39
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CC2CCC1C2	REAL250004923307	0	32	-1.0	-51.85	273.41	1.70	-50.15
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=CC=CC=C1Cl	REAL250004923308	0	25	-1.0	-53.55	257.75	1.77	-51.78
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=CC=C(F)C=C1	REAL250004923309	0	25	-1.0	-47.80	251.62	1.33	-46.47
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=CC=C(Cl)C=C1	REAL250004923310	0	25	-1.0	-48.03	261.94	1.78	-46.25
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=CC=CN=C1	REAL250004923311	0	24	-1.0	-50.70	240.19	-0.53	-51.23
O=C(CC1=CC=CS1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923312	0	25	-1.0	-49.02	257.82	0.96	-48.06
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=CC=C([N+](=O)[O-])C=C1	REAL250004923313	0	27	-1.0	-44.03	273.39	1.93	-42.10
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)SC=C1	REAL250004923314	0	25	-1.0	-51.90	253.31	0.86	-51.04
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)S1	REAL250004923315	0	25	-1.0	-52.66	258.24	0.97	-51.69
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=CC=CC(Cl)=C1	REAL250004923316	0	25	-1.0	-50.87	261.95	1.77	-49.10
O=C(C=CC1=CC=CO1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923317	0	26	-1.0	-52.88	260.17	0.54	-52.34
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=C1	REAL250004923318	0	29	-1.0	-52.14	274.63	0.57	-51.57
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=CC=CC=C1F	REAL250004923319	0	25	-1.0	-57.61	249.78	1.33	-56.28
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=CC=CC=C1	REAL250004923320	0	25	-1.0	-53.78	245.22	1.26	-52.52
O=C(CCC1=CC=CC=C1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923321	0	31	-1.0	-49.34	288.99	2.65	-46.69
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CCCCC1	REAL250004923322	0	31	-1.0	-50.29	269.75	1.41	-48.88
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=C1	REAL250004923323	0	34	-1.0	-53.11	305.37	3.17	-49.94
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=CSC=C1	REAL250004923324	0	22	-1.0	-52.53	236.39	0.11	-52.42
O=C(CCC1=CC=C(F)C=C1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923325	0	31	-1.0	-47.02	295.40	2.72	-44.30
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C(F)=C1	REAL250004923326	0	29	-1.0	-55.28	279.17	0.64	-54.64
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=CO1	REAL250004923327	0	25	-1.0	-52.59	247.57	-0.02	-52.61
O=C(CC1C=CCC1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923328	0	29	-1.0	-50.65	262.94	1.40	-49.25
COCC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1	REAL250004923329	0	32	-1.0	-55.44	300.29	0.98	-54.46
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=CC2=C(N1)SC=C2	REAL250004923330	0	26	-1.0	-50.24	268.81	0.06	-50.18
CN1C=C(Cl)C=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923331	0	26	-1.0	-50.23	266.34	1.63	-48.60
CC(C)=CC1C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1(C)C	REAL250004923332	0	38	-1.0	-52.38	332.73	3.40	-48.98
CC1=CC=CC(CCC(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1	REAL250004923333	0	34	-1.0	-49.46	310.41	3.31	-46.15
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1	REAL250004923334	0	29	-1.0	-55.41	274.70	0.56	-54.85
COC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CC=CO2)C=C1	REAL250004923335	0	32	-1.0	-50.34	297.10	1.14	-49.20
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=CC=C2OCOC2=C1	REAL250004923336	0	28	-1.0	-51.03	271.24	-0.06	-51.09
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=C1	REAL250004923337	0	26	-1.0	-47.39	266.02	1.65	-45.74
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923338	0	28	-1.0	-52.89	261.27	1.93	-50.96
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1	REAL250004923339	0	31	-1.0	-53.52	282.66	2.59	-50.93
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=CC(C)=C1	REAL250004923340	0	31	-1.0	-54.94	288.03	2.58	-52.36
O=C(CC1=CC=C(Cl)C=C1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923341	0	28	-1.0	-47.04	284.33	2.36	-44.68
O=C(CCC1CCCC1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923342	0	34	-1.0	-49.13	293.29	2.24	-46.89
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=C1	REAL250004923343	0	32	-1.0	-51.86	296.48	1.51	-50.35
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=CC=CC(F)=C1	REAL250004923344	0	25	-1.0	-51.33	251.64	1.32	-50.01
O=C(CC1=CC=C(F)C=C1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923345	0	28	-1.0	-47.14	274.01	1.91	-45.23
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=CC=CS1	REAL250004923346	0	22	-1.0	-51.81	236.41	0.18	-51.63
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=CC=C(F)C=C1F	REAL250004923347	0	25	-1.0	-50.59	256.17	1.40	-49.19
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CC=CO2)C=C1C	REAL250004923348	0	34	-1.0	-51.41	306.01	3.05	-48.36
CC1=NN(C)C(C)=C1CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923349	0	34	-1.0	-54.25	308.46	0.59	-53.66
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=NN1C	REAL250004923350	0	28	-1.0	-53.08	265.15	-0.59	-53.67
CC1=CC(C)=NN1CCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923351	0	34	-1.0	-49.47	312.54	0.90	-48.57
CCCC1=NNC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1	REAL250004923352	0	31	-1.0	-47.02	291.23	-0.36	-47.38
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=N1	REAL250004923353	0	27	-1.0	-57.64	262.67	-0.04	-57.68
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=C2N=CC=CN2N=C1	REAL250004923354	0	27	-1.0	-65.88	268.93	0.10	-65.78
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=C1	REAL250004923355	0	31	-1.0	-53.37	288.10	2.70	-50.67
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C(C)=C1	REAL250004923356	0	31	-1.0	-53.02	282.64	2.60	-50.42
O=C(CC1=CC=CC=C1F)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923357	0	28	-1.0	-53.40	273.02	1.88	-51.52
CC1=CC=CC=C1OCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923358	0	32	-1.0	-52.38	296.59	2.48	-49.90
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1	REAL250004923359	0	28	-1.0	-54.22	266.62	1.92	-52.30
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=C1C	REAL250004923360	0	31	-1.0	-55.00	283.59	2.46	-52.54
O=C(CSC1=CC=NC=C1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923361	0	28	-1.0	-47.97	281.24	0.54	-47.43
CC(OC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923362	0	32	-1.0	-52.86	294.38	2.31	-50.55
COC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1	REAL250004923363	0	32	-1.0	-52.18	297.10	1.14	-51.04
O=C(CCC1CCCCC1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923364	0	37	-1.0	-48.83	309.77	2.82	-46.01
O=C(CCCC1=CC=CS1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923365	0	31	-1.0	-49.87	300.72	2.52	-47.35
CCC1=C(C)C=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)S1	REAL250004923366	0	31	-1.0	-53.42	297.97	2.31	-51.11
CCC1=C(C)SC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1	REAL250004923367	0	31	-1.0	-53.65	297.09	2.25	-51.40
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)S1	REAL250004923368	0	27	-1.0	-50.76	270.32	-0.35	-51.11
CN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=N1	REAL250004923369	0	25	-1.0	-52.42	249.63	-1.07	-53.49
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)S1	REAL250004923370	0	27	-1.0	-49.36	280.95	0.78	-48.58
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CC=CCC1	REAL250004923371	0	29	-1.0	-49.70	261.63	1.28	-48.42
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C(C)O1	REAL250004923372	0	28	-1.0	-52.83	267.86	0.78	-52.05
CC1=CC=CC=C1C=CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923373	0	32	-1.0	-52.64	295.08	2.89	-49.75
CC1=CC=CC(OCC(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1	REAL250004923374	0	32	-1.0	-52.45	297.92	2.44	-50.01
O=C(COC1=CC=C(F)C=C1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923375	0	29	-1.0	-49.07	282.92	1.83	-47.24
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=CC=C(Cl)S1	REAL250004923376	0	22	-1.0	-47.28	253.42	0.80	-46.48
CC1=CC=CC(C=CC(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1	REAL250004923377	0	32	-1.0	-52.15	298.93	3.02	-49.13
CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923378	0	31	-1.0	-50.64	284.36	2.33	-48.31
O=C(CN1C=CC=CC1=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923379	0	28	-1.0	-59.71	271.77	0.46	-59.25
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=CC=C2CCCC2=C1	REAL250004923380	0	32	-1.0	-55.01	290.75	3.17	-51.84
CC1=NOC(C)=C1CCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923381	0	33	-1.0	-47.77	306.13	1.41	-46.36
COCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=C1	REAL250004923382	0	32	-1.0	-53.39	300.28	0.99	-52.40
NC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=C1	REAL250004923383	0	29	-1.0	-54.02	279.71	-1.96	-55.98
O=C(CCC1=CC=CC=C1F)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923384	0	31	-1.0	-51.93	294.56	2.68	-49.25
N#CCSCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923385	0	23	-1.0	-52.03	251.46	-0.07	-52.10
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=CC2=CC=CC=C2O1	REAL250004923386	0	28	-1.0	-54.27	274.70	1.53	-52.74
CC(CC(=O)[N-]S(=O)(=O)C1=CC=CO1)C1=CC=CC=C1	REAL250004923387	0	34	-1.0	-48.97	302.43	3.09	-45.88
CN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923388	0	26	-1.0	-53.79	249.28	1.10	-52.69
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=CC2=C(CCC2)S1	REAL250004923389	0	29	-1.0	-53.63	282.29	2.20	-51.43
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C2=CC=CO2)C=C1	REAL250004923390	0	32	-1.0	-52.15	298.92	3.03	-49.12
COC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923391	0	26	-1.0	-45.16	257.08	-4.04	-49.20
CCSCCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923392	0	28	-1.0	-46.71	273.78	0.98	-45.73
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)O1	REAL250004923393	0	28	-1.0	-53.77	271.04	0.75	-53.02
NC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1	REAL250004923394	0	29	-1.0	-63.26	279.72	-1.96	-65.22
CN1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC1=O	REAL250004923395	0	32	-1.0	-50.44	286.14	-0.63	-51.07
CN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=CC1=O	REAL250004923396	0	28	-1.0	-47.65	270.02	0.03	-47.62
COCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923397	0	32	-1.0	-52.09	293.10	1.17	-50.92
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=NN1C	REAL250004923398	0	31	-1.0	-53.82	287.48	0.15	-53.67
CCCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=NN1C	REAL250004923399	0	34	-1.0	-54.26	309.00	0.93	-53.33
CCC1=NNC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1	REAL250004923400	0	28	-1.0	-47.17	269.74	-1.14	-48.31
O=C(CCC1CCCO1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923401	0	32	-1.0	-50.79	285.50	-0.05	-50.84
O=C([N-]S(=O)(=O)C1=CC=CO1)C1COCCO1	REAL250004923402	0	27	-1.0	-50.30	252.71	-1.75	-52.05
CC(F)(F)CCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923403	0	27	-1.0	-47.13	261.70	0.54	-46.59
O=C(COC1CCCCC1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923404	0	35	-1.0	-51.63	304.06	1.87	-49.76
CCOCCCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923405	0	31	-1.0	-50.21	284.61	-0.34	-50.55
CC(C)OCCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923406	0	31	-1.0	-47.20	283.38	-0.36	-47.56
COC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923407	0	29	-1.0	-54.70	278.10	-1.14	-55.84
CN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C(=O)NC1=O	REAL250004923408	0	28	-1.0	-54.97	273.42	-2.37	-57.34
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923409	0	26	-1.0	-58.27	250.57	-0.28	-58.55
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=NOC2=C1CCCC2	REAL250004923410	0	31	-1.0	-57.11	283.89	1.10	-56.01
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=CC=C([N+](=O)[O-])N1	REAL250004923411	0	25	-1.0	-43.24	262.16	0.47	-42.77
CN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923412	0	29	-1.0	-49.55	279.97	-0.01	-49.56
O=C(COCC1CC1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923413	0	29	-1.0	-51.37	273.84	0.79	-50.58
CC(C)(C)C1=NNC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1	REAL250004923414	0	34	-1.0	-47.71	308.62	-0.01	-47.72
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=C1	REAL250004923415	0	28	-1.0	-53.68	266.62	1.93	-51.75
O=C(CC1CCCC1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923416	0	31	-1.0	-49.61	271.45	1.51	-48.10
CCOC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923417	0	32	-1.0	-59.96	294.40	2.74	-57.22
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1C	REAL250004923418	0	31	-1.0	-53.66	278.11	2.47	-51.19
O=C(CC1=CSC=C1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923419	0	25	-1.0	-48.51	257.58	0.79	-47.72
CCCCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923420	0	36	-1.0	-48.99	305.38	2.94	-46.05
N#CCC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1	REAL250004923421	0	29	-1.0	-58.35	287.47	2.42	-55.93
CCC(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1=CC=CC=C1	REAL250004923422	0	34	-1.0	-49.98	300.80	3.67	-46.31
CCCCCCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923423	0	33	-1.0	-48.49	293.58	1.97	-46.52
CCOC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923424	0	32	-1.0	-51.40	301.08	-2.49	-53.89
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923425	0	28	-1.0	-55.66	268.37	-2.82	-58.48
O=C(CC1CCCO1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923426	0	29	-1.0	-54.66	263.68	-0.08	-54.74
COCCSCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923427	0	29	-1.0	-48.75	285.78	-0.74	-49.49
O=C(CCCC1CCCCC1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923428	0	40	-1.0	-48.86	331.27	3.59	-45.27
CCOC1CC1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923429	0	29	-1.0	-48.57	273.67	-0.46	-49.03
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923430	0	26	-1.0	-45.03	251.60	-0.09	-45.12
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923431	0	29	-1.0	-44.99	270.37	0.61	-44.38
CC(C)C1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923432	0	32	-1.0	-46.86	294.46	1.13	-45.73
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923433	0	28	-1.0	-47.71	266.51	-2.63	-50.34
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)O1	REAL250004923434	0	25	-1.0	-53.98	249.56	-0.03	-54.01
O=C([N-]S(=O)(=O)C1=CC=CO1)C1(C2=CC=CC=C2)CC1	REAL250004923435	0	32	-1.0	-51.97	288.73	3.66	-48.31
C=CCSCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923436	0	26	-1.0	-49.70	264.92	0.74	-48.96
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)OC=C1	REAL250004923437	0	25	-1.0	-53.89	245.53	-0.17	-54.06
CC1=C(C)C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C(C)O1	REAL250004923438	0	31	-1.0	-55.73	292.96	1.38	-54.35
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)N1C	REAL250004923439	0	29	-1.0	-54.18	268.58	1.57	-52.61
CN1C=C([N+](=O)[O-])C=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923440	0	28	-1.0	-49.94	279.49	1.82	-48.12
CN1C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=CC=C1[N+](=O)[O-]	REAL250004923441	0	28	-1.0	-43.06	275.00	2.54	-40.52
COCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)O1	REAL250004923442	0	29	-1.0	-54.36	283.22	-0.97	-55.33
CSC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923443	0	29	-1.0	-56.27	280.94	2.26	-54.01
CC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923444	0	28	-1.0	-50.00	267.65	1.99	-48.01
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=CC=C2OCCC2=C1	REAL250004923445	0	30	-1.0	-52.57	281.11	1.10	-51.47
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=CC(C2CC2)=NN1	REAL250004923446	0	29	-1.0	-47.36	278.21	-0.37	-47.73
CC(CC(=O)[N-]S(=O)(=O)C1=CC=CO1)CC(C)(C)C	REAL250004923447	0	39	-1.0	-49.02	314.79	2.46	-46.56
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C(C)N1C	REAL250004923448	0	32	-1.0	-59.89	289.61	1.73	-58.16
O=C(CCC1=CC=CO1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923449	0	28	-1.0	-48.71	269.75	0.76	-47.95
O=C(CCC1=CC=CS1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923450	0	28	-1.0	-48.08	279.23	1.74	-46.34
CSC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=C1	REAL250004923451	0	29	-1.0	-51.60	285.27	2.26	-49.34
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923452	0	27	-1.0	-48.28	266.32	-0.01	-48.29
O=C(COCC1=CC=CC=C1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923453	0	32	-1.0	-52.86	302.07	2.25	-50.61
O=C(COC1CCCC1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923454	0	32	-1.0	-51.82	287.10	1.26	-50.56
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923455	0	31	-1.0	-47.50	287.11	-1.81	-49.31
O=C(CCN1C=CC=N1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923456	0	28	-1.0	-48.40	269.98	-0.18	-48.58
CN(CC(=O)[N-]S(=O)(=O)C1=CC=CO1)S(C)(=O)=O	REAL250004923457	0	29	-1.0	-64.08	285.33	-3.67	-67.75
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923458	0	28	-1.0	-58.08	264.62	-1.09	-59.17
CC(C)SCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923459	0	28	-1.0	-49.98	270.38	0.81	-49.17
CCCCSCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923460	0	31	-1.0	-49.43	295.11	1.76	-47.67
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)=N1	REAL250004928704	0	30	-1.0	-66.67	287.39	0.38	-66.29
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928705	0	35	-1.0	-57.73	316.19	1.19	-56.54
CCC(C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1)C(C)C	REAL250004928706	0	40	-1.0	-58.61	330.07	2.09	-56.52
CC(=CC(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1)C(C)C	REAL250004928707	0	38	-1.0	-60.40	327.80	1.76	-58.64
CC(C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1)=C1CC1	REAL250004928708	0	33	-1.0	-62.01	304.80	1.62	-60.39
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2CC(F)C2)=N1	REAL250004928709	0	32	-1.0	-56.46	293.25	0.68	-55.78
CCC(F)C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928710	0	31	-1.0	-56.67	288.21	0.00	-56.67
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2(C)CC(C)C2)=N1	REAL250004928711	0	38	-1.0	-61.17	320.96	1.46	-59.71
CC1=C(C(=O)[N-]S(=O)(=O)C2=NC(C)=CC(C)=N2)CCO1	REAL250004928712	0	34	-1.0	-60.22	304.58	-0.03	-60.25
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CCC(N)=O)=N1	REAL250004928713	0	32	-1.0	-59.00	297.92	-3.97	-62.97
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2CC2F)=N1	REAL250004928714	0	29	-1.0	-63.79	276.63	0.14	-63.65
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CN2N=CN=N2)=N1	REAL250004928715	0	30	-1.0	-58.53	290.24	-1.54	-60.07
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928716	0	38	-1.0	-58.15	333.19	1.93	-56.22
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C=CC2CC2)=N1	REAL250004928717	0	33	-1.0	-60.56	305.47	1.49	-59.07
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928718	0	36	-1.0	-61.65	321.26	2.20	-59.45
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CCOC2CC2)=N1	REAL250004928719	0	36	-1.0	-55.97	325.80	0.11	-55.86
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=N1	REAL250004928720	0	32	-1.0	-60.14	291.80	0.75	-59.39
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C(C)C)=N1	REAL250004928721	0	38	-1.0	-60.55	332.29	2.07	-58.48
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C23CC(C2)CO3)=N1	REAL250004928722	0	34	-1.0	-63.04	304.04	-0.76	-63.80
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)=N1	REAL250004928723	0	36	-1.0	-58.96	313.92	1.72	-57.24
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CC2CC(=O)C2)=N1	REAL250004928724	0	34	-1.0	-58.42	310.56	0.44	-57.98
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C(C)(C)CC#N)=N1	REAL250004928725	0	35	-1.0	-51.62	317.73	0.59	-51.03
CCSCC(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928726	0	32	-1.0	-59.14	304.77	0.52	-58.62
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2CCC(C)O2)=N1	REAL250004928727	0	36	-1.0	-62.72	317.25	0.69	-62.03
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CC23CC(C2)C3)=N1	REAL250004928728	0	36	-1.0	-59.80	313.51	2.01	-57.79
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928729	0	36	-1.0	-60.69	330.09	2.01	-58.68
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CC2CC=CC2)=N1	REAL250004928730	0	36	-1.0	-58.87	315.95	1.82	-57.05
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2CC(=O)CO2)=N1	REAL250004928731	0	32	-1.0	-58.70	298.78	-1.06	-59.76
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](F)C3)=N1	REAL250004928732	0	33	-1.0	-62.90	305.49	1.36	-61.54
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2=CCCOC2)=N1	REAL250004928733	0	34	-1.0	-60.23	304.60	-0.50	-60.73
C=CC1(C(=O)[N-]S(=O)(=O)C2=NC(C)=CC(C)=N2)CCC1	REAL250004928734	0	36	-1.0	-61.59	315.27	1.78	-59.81
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H](C)C3)=N1	REAL250004928735	0	36	-1.0	-61.75	318.54	1.88	-59.87
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928736	0	32	-1.0	-60.22	292.85	-0.60	-60.82
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)=N1	REAL250004928737	0	36	-1.0	-61.10	309.32	1.74	-59.36
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)=N1	REAL250004928738	0	29	-1.0	-57.83	281.91	0.29	-57.54
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)=N1	REAL250004928739	0	29	-1.0	-57.74	283.44	0.22	-57.52
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](C)C3)=N1	REAL250004928740	0	36	-1.0	-62.56	320.19	1.82	-60.74
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)O2)=N1	REAL250004928741	0	32	-1.0	-63.73	298.25	0.56	-63.17
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C23CC(C2)OC3)=N1	REAL250004928742	0	34	-1.0	-57.94	304.60	-1.02	-58.96
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)=N1	REAL250004928743	0	35	-1.0	-59.35	303.14	1.39	-57.96
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCO[C@H]2C)=N1	REAL250004928744	0	36	-1.0	-61.10	312.43	-0.79	-61.89
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CN2C=NC=N2)=N1	REAL250004928745	0	31	-1.0	-62.78	294.88	1.16	-61.62
C#CCOCC(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928746	0	31	-1.0	-62.22	300.60	0.08	-62.14
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928747	0	31	-1.0	-61.39	293.29	1.24	-60.15
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)=N1	REAL250004928748	0	30	-1.0	-56.99	284.69	-4.44	-61.43
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C=CC2CCC2)=N1	REAL250004928749	0	36	-1.0	-60.63	322.23	1.92	-58.71
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NC(C)=CC(C)=N2)O1	REAL250004928750	0	31	-1.0	-59.90	296.67	-2.98	-62.88
O=C([N-]S(=O)(=O)C1=CC=CC(OC(F)F)=C1)C1CC1	REAL250004928751	0	29	-1.0	-51.09	274.68	1.21	-49.88
CC(=O)[N-]S(=O)(=O)C1=CC=CC(OC(F)F)=C1	REAL250004928752	0	25	-1.0	-49.01	243.85	-0.39	-49.40
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(OC(F)F)=C1	REAL250004928753	0	31	-1.0	-49.70	284.71	1.09	-48.61
CCCC(=O)[N-]S(=O)(=O)C1=CC=CC(OC(F)F)=C1	REAL250004928754	0	31	-1.0	-49.39	285.66	1.19	-48.20
CCC(=O)[N-]S(=O)(=O)C1=CC=CC(OC(F)F)=C1	REAL250004928755	0	28	-1.0	-49.18	264.15	0.43	-48.75
O=C([N-]S(=O)(=O)C1=CC=C2OCCC(=O)C2=C1)C1CC1	REAL250004928756	0	32	-1.0	-56.04	291.40	1.38	-54.66
CC(=O)[N-]S(=O)(=O)C1=CC=C2OCCC(=O)C2=C1	REAL250004928757	0	28	-1.0	-53.79	260.59	-0.21	-54.00
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC(=O)C2=C1	REAL250004928758	0	34	-1.0	-54.71	301.45	1.27	-53.44
CCCC(=O)[N-]S(=O)(=O)C1=CC=C2OCCC(=O)C2=C1	REAL250004928759	0	34	-1.0	-54.39	302.40	1.37	-53.02
CCC(=O)[N-]S(=O)(=O)C1=CC=C2OCCC(=O)C2=C1	REAL250004928760	0	31	-1.0	-54.08	280.90	0.60	-53.48
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CCOCC1	REAL250004928761	0	41	-1.0	-49.22	340.36	2.88	-46.34
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CC2CCC1C2	REAL250004928762	0	44	-1.0	-50.87	353.16	5.58	-45.29
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1	REAL250004928763	0	37	-1.0	-47.48	331.17	5.22	-42.26
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004928764	0	36	-1.0	-50.05	319.74	3.38	-46.67
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004928765	0	34	-1.0	-52.30	307.19	3.06	-49.24
C=CCCCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CO1	REAL250004928766	0	38	-1.0	-52.06	339.72	4.43	-47.63
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1F	REAL250004928767	0	37	-1.0	-57.56	329.33	5.21	-52.35
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004928768	0	37	-1.0	-53.37	324.77	5.15	-48.22
C=CCCCCCS(=O)(=O)[N-]C(=O)CC(C)C	REAL250004928769	0	39	-1.0	-47.41	325.36	4.08	-43.33
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CCCCC1	REAL250004928770	0	43	-1.0	-49.47	349.31	5.31	-44.16
C=CCCCCCS(=O)(=O)[N-]C(=O)CCCCC	REAL250004928771	0	42	-1.0	-47.71	351.63	5.08	-42.63
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CSC=C1	REAL250004928772	0	34	-1.0	-52.13	315.93	4.03	-48.10
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=C(C)OC=C1	REAL250004928773	0	37	-1.0	-51.59	325.51	3.81	-47.78
C=CCCCCCS(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004928774	0	41	-1.0	-49.85	342.50	5.26	-44.59
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004928775	0	34	-1.0	-53.21	307.51	3.05	-50.16
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CCC1	REAL250004928776	0	37	-1.0	-49.63	313.32	4.02	-45.61
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004928777	0	40	-1.0	-49.39	330.20	4.62	-44.77
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C	REAL250004928778	0	40	-1.0	-51.97	340.82	5.77	-46.20
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1	REAL250004928779	0	37	-1.0	-51.51	331.18	5.22	-46.29
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CC=CS1	REAL250004928780	0	34	-1.0	-51.33	315.96	4.08	-47.25
C=CCCCCCS(=O)(=O)[N-]C(=O)CC(C)(C)C	REAL250004928781	0	42	-1.0	-46.02	340.33	4.55	-41.47
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=C1	REAL250004928782	0	40	-1.0	-52.13	344.72	3.30	-48.83
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=N1	REAL250004928783	0	39	-1.0	-56.22	342.22	3.87	-52.35
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1	REAL250004928784	0	40	-1.0	-53.97	346.18	5.82	-48.15
C=CCCCCCS(=O)(=O)[N-]C(=O)COCC	REAL250004928785	0	37	-1.0	-50.70	321.71	2.97	-47.73
C=CCCCCCS(=O)(=O)[N-]C(=O)C=C(C)C	REAL250004928786	0	37	-1.0	-49.94	316.63	4.01	-45.93
C=CCCCCCS(=O)(=O)[N-]C(=O)CCC(C)C	REAL250004928787	0	42	-1.0	-48.00	347.70	4.81	-43.19
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1	REAL250004928788	0	37	-1.0	-51.63	329.18	2.85	-48.78
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004928789	0	41	-1.0	-48.91	341.15	5.19	-43.72
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=C1	REAL250004928790	0	40	-1.0	-51.93	347.42	4.64	-47.29
C=CCCCCCS(=O)(=O)[N-]C(=O)CSCC#N	REAL250004928791	0	35	-1.0	-51.08	331.01	3.82	-47.26
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CC=CN1C	REAL250004928792	0	38	-1.0	-53.98	328.85	5.00	-48.98
C=CCCCCCS(=O)(=O)[N-]C(=O)CNC(=O)OC	REAL250004928793	0	38	-1.0	-44.30	336.64	-0.15	-44.45
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)SC	REAL250004928794	0	37	-1.0	-50.17	328.75	3.76	-46.41
C=CCCCCCS(=O)(=O)[N-]C(=O)CCSCC	REAL250004928795	0	40	-1.0	-45.81	353.34	4.87	-40.94
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC)O1	REAL250004928796	0	40	-1.0	-52.76	350.59	4.66	-48.10
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CC(CC)=NN1	REAL250004928797	0	40	-1.0	-46.93	349.29	2.78	-44.15
C=CCCCCCS(=O)(=O)[N-]C(=O)C1COCCO1	REAL250004928798	0	39	-1.0	-50.03	332.26	2.02	-48.01
C=CCCCCCS(=O)(=O)[N-]C(=O)CCC(C)(F)F	REAL250004928799	0	39	-1.0	-45.92	341.25	4.44	-41.48
C=CCCCCCS(=O)(=O)[N-]C(=O)CCCOC	REAL250004928800	0	40	-1.0	-49.51	342.31	2.59	-46.92
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)OCC	REAL250004928801	0	40	-1.0	-51.39	341.94	3.68	-47.71
C=CCCCCCS(=O)(=O)[N-]C(=O)CCCOCC	REAL250004928802	0	43	-1.0	-49.54	364.16	3.56	-45.98
C=CCCCCCS(=O)(=O)[N-]C(=O)CCOC(C)C	REAL250004928803	0	43	-1.0	-46.24	362.94	3.53	-42.71
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CNC=C1C	REAL250004928804	0	38	-1.0	-57.99	330.11	3.60	-54.39
C=CCCCCCS(=O)(=O)[N-]C(=O)COCC1CC1	REAL250004928805	0	41	-1.0	-51.30	353.39	4.55	-46.75
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1	REAL250004928806	0	40	-1.0	-53.40	346.17	5.83	-47.57
C=CCCCCCS(=O)(=O)[N-]C(=O)CC1CCCC1	REAL250004928807	0	43	-1.0	-48.69	350.34	5.35	-43.34
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CC1C	REAL250004928808	0	37	-1.0	-50.05	319.03	4.21	-45.84
C=CCCCCCS(=O)(=O)[N-]C(=O)C(CC)CC	REAL250004928809	0	42	-1.0	-48.03	341.94	5.28	-42.75
C=CCCCCCS(=O)(=O)[N-]C(=O)CCCCCC	REAL250004928810	0	45	-1.0	-47.64	373.13	5.86	-41.78
C=CCCCCCS(=O)(=O)[N-]C(=O)CCNC(C)=O	REAL250004928811	0	40	-1.0	-55.36	347.93	1.08	-54.28
C=CCCCCCS(=O)(=O)[N-]C(=O)CC1CCCO1	REAL250004928812	0	41	-1.0	-53.89	343.24	3.77	-50.12
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CC1OCC	REAL250004928813	0	41	-1.0	-47.77	353.23	3.44	-44.33
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1C	REAL250004928814	0	38	-1.0	-44.31	331.16	3.75	-40.56
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)NC(C)=O	REAL250004928815	0	40	-1.0	-46.39	346.36	1.28	-45.11
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)O1	REAL250004928816	0	37	-1.0	-53.00	329.10	3.88	-49.12
C=CCCCCCS(=O)(=O)[N-]C(=O)CSCC=C	REAL250004928817	0	38	-1.0	-49.08	344.48	4.64	-44.44
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=C(C)C=CO1	REAL250004928818	0	37	-1.0	-52.63	325.08	3.70	-48.93
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)N1C	REAL250004928819	0	41	-1.0	-54.43	349.00	5.51	-48.92
C=CCCCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CO1	REAL250004928820	0	40	-1.0	-47.99	349.30	4.65	-43.34
C=CCCCCCS(=O)(=O)[N-]C(=O)CCN1C=CC=N1	REAL250004928821	0	40	-1.0	-47.40	349.54	3.72	-43.68
C=CCCCCCS(=O)(=O)[N-]C(=O)CN(C)C(C)=O	REAL250004928822	0	40	-1.0	-56.53	344.72	2.82	-53.71
C=CCCCCCS(=O)(=O)[N-]C(=O)CSC(C)C	REAL250004928823	0	40	-1.0	-49.44	349.94	4.71	-44.73
C=CCCCCCS(=O)(=O)[N-]C(=O)CSC	REAL250004928824	0	34	-1.0	-48.96	310.20	3.18	-45.78
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)CC	REAL250004928825	0	39	-1.0	-48.62	325.80	4.05	-44.57
C=CCCCCCS(=O)(=O)[N-]C(=O)CCSC	REAL250004928826	0	37	-1.0	-45.65	331.87	3.99	-41.66
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004928827	0	39	-1.0	-48.86	327.57	3.96	-44.90
C=CCCCCCS(=O)(=O)[N-]C(=O)CCCC	REAL250004928828	0	39	-1.0	-47.85	330.13	4.30	-43.55
C=CCCCCCS(=O)(=O)[N-]C(=O)CC1CC1	REAL250004928829	0	37	-1.0	-48.32	318.08	4.29	-44.03
C=CCCCCCS(=O)(=O)[N-]C(=O)CSCCC	REAL250004928830	0	40	-1.0	-48.89	353.16	4.87	-44.02
C=CCCCCCS(=O)(=O)[N-]C(=O)C=C(C)C1CC1	REAL250004928831	0	41	-1.0	-49.86	344.73	5.45	-44.41
C=CCCCCCS(=O)(=O)[N-]C(=O)C=C1CCCC1	REAL250004928832	0	41	-1.0	-51.71	342.57	5.34	-46.37
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)OC	REAL250004928833	0	37	-1.0	-51.06	320.08	2.72	-48.34
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NN1C	REAL250004928834	0	40	-1.0	-48.96	345.65	3.89	-45.07
C=CCCCCCS(=O)(=O)[N-]C(=O)C(CC)OCC	REAL250004928835	0	43	-1.0	-50.52	362.96	4.54	-45.98
C=CCCCCCS(=O)(=O)[N-]C(=O)C=C(C)CCC	REAL250004928836	0	43	-1.0	-49.28	359.80	5.56	-43.72
C=CCCCCCS(=O)(=O)[N-]C(=O)CS(C)(=O)=O	REAL250004928837	0	36	-1.0	-63.43	328.67	-0.14	-63.57
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)OC	REAL250004928838	0	37	-1.0	-51.06	320.08	2.72	-48.34
C=CCCCCCS(=O)(=O)[N-]C(=O)CC(C)C1CC1	REAL250004928839	0	43	-1.0	-47.45	355.03	5.53	-41.92
C=CCCCCCS(=O)(=O)[N-]C(=O)COC(C)C	REAL250004928840	0	40	-1.0	-50.95	341.99	3.71	-47.24
C=CCCCCCS(=O)(=O)[N-]C(=O)COCCC=C	REAL250004928841	0	41	-1.0	-50.28	356.02	4.34	-45.94
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CNC(=O)C1	REAL250004928842	0	38	-1.0	-44.90	327.68	0.32	-44.58
C=CCCCCCS(=O)(=O)[N-]C(=O)COCCC	REAL250004928843	0	40	-1.0	-50.62	343.21	3.77	-46.85
C=CCCCCCS(=O)(=O)[N-]C(=O)CCCCOC	REAL250004928844	0	43	-1.0	-47.28	363.81	3.37	-43.91
C=CCCCCCS(=O)(=O)[N-]C(=O)C(CC)OC	REAL250004928845	0	40	-1.0	-49.77	341.14	3.59	-46.18
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C	REAL250004928846	0	37	-1.0	-48.12	323.70	3.31	-44.81
C=CCCCCCS(=O)(=O)[N-]C(=O)CC1=CN(C)N=C1	REAL250004928847	0	40	-1.0	-51.14	349.96	3.53	-47.61
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)(C)CC	REAL250004928848	0	42	-1.0	-49.74	341.79	4.45	-45.29
C=CCCCCCS(=O)(=O)[N-]C(=O)CC(C)OC	REAL250004928849	0	40	-1.0	-49.69	339.95	3.31	-46.38
C=CCCCCCS(=O)(=O)[N-]C(=O)CC(C)CCC	REAL250004928850	0	45	-1.0	-47.32	365.09	5.50	-41.82
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CCCOC1	REAL250004928851	0	41	-1.0	-47.13	340.32	2.91	-44.22
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CSC=N1	REAL250004928852	0	33	-1.0	-54.62	310.48	1.96	-52.66
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)=CCC	REAL250004928853	0	40	-1.0	-51.24	338.15	4.95	-46.29
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=C(C)OC=N1	REAL250004928854	0	36	-1.0	-53.01	321.59	0.39	-52.62
C=CCCCCCS(=O)(=O)[N-]C(=O)C1(C)CCCC1	REAL250004928855	0	43	-1.0	-50.50	349.53	5.15	-45.35
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004928856	0	33	-1.0	-53.01	302.02	-0.43	-53.44
C=CCCCCCS(=O)(=O)[N-]C(=O)CC1=CCCCC1	REAL250004928857	0	44	-1.0	-48.99	363.03	5.96	-43.03
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)COC	REAL250004928858	0	40	-1.0	-46.15	340.51	2.51	-43.64
C=CCCCCCS(=O)(=O)[N-]C(=O)COCC=C	REAL250004928859	0	38	-1.0	-50.92	334.62	3.55	-47.37
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C	REAL250004928860	0	40	-1.0	-53.05	347.31	3.42	-49.63
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CN(CC)N=C1	REAL250004928861	0	40	-1.0	-51.67	350.70	3.72	-47.95
C=CCCCCCS(=O)(=O)[N-]C(=O)COCCCC	REAL250004928862	0	43	-1.0	-50.53	364.71	4.55	-45.98
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)CSC	REAL250004928863	0	40	-1.0	-46.09	350.28	4.55	-41.54
C=CCCCCCS(=O)(=O)[N-]C(=O)CCC=C	REAL250004928864	0	37	-1.0	-47.42	321.45	4.08	-43.34
C=CCCCCCS(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004928865	0	40	-1.0	-47.84	340.25	5.08	-42.76
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)C(C)C	REAL250004928866	0	42	-1.0	-47.82	341.71	4.58	-43.24
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)C(C)(C)C	REAL250004928867	0	45	-1.0	-46.86	353.60	4.90	-41.96
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)(C)OC	REAL250004928868	0	40	-1.0	-52.48	333.58	3.16	-49.32
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)CCC	REAL250004928869	0	42	-1.0	-48.75	347.31	4.81	-43.94
C=CCCCCCS(=O)(=O)[N-]C(=O)CCC(C)(C)C	REAL250004928870	0	45	-1.0	-48.23	363.87	5.21	-43.02
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004928871	0	38	-1.0	-48.85	322.68	4.53	-44.32
C=CCCCCCS(=O)(=O)[N-]C(=O)CC1CCOC1	REAL250004928872	0	41	-1.0	-47.90	341.35	2.78	-45.12
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CO1	REAL250004928873	0	40	-1.0	-51.59	347.99	4.95	-46.64
C=CCCCCCS(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004928874	0	40	-1.0	-48.62	335.04	4.82	-43.80
C=CCCCCCS(=O)(=O)[N-]C(=O)CC(C)(C)CC	REAL250004928875	0	45	-1.0	-46.18	354.56	5.03	-41.15
C=CCCCCCS(=O)(=O)[N-]C(=O)C=CCC	REAL250004928876	0	37	-1.0	-50.18	321.81	4.13	-46.05
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CN=CC=C1C	REAL250004928877	0	39	-1.0	-49.23	335.98	4.00	-45.23
C=CCCCCCS(=O)(=O)[N-]C(=O)C1(CC)CC1	REAL250004928878	0	40	-1.0	-51.00	340.20	4.74	-46.26
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C)O1	REAL250004928879	0	40	-1.0	-53.38	346.99	4.52	-48.86
C=CCCCCCS(=O)(=O)[N-]C(=O)CCC1CCC1	REAL250004928880	0	43	-1.0	-48.10	356.86	5.60	-42.50
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004928881	0	36	-1.0	-50.41	314.89	2.61	-47.80
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)C1CC1	REAL250004928882	0	40	-1.0	-48.10	337.63	4.87	-43.23
C=CCCCCCS(=O)(=O)[N-]C(=O)CCC1=COC=C1	REAL250004928883	0	40	-1.0	-48.87	349.28	4.49	-44.38
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1C	REAL250004928884	0	39	-1.0	-54.80	336.64	3.88	-50.92
C=CCCCCCS(=O)(=O)[N-]C(=O)C1(CC)CCC1	REAL250004928885	0	43	-1.0	-51.35	350.88	5.05	-46.30
C=CCCCCCS(=O)(=O)[N-]C(=O)CCOCC	REAL250004928886	0	40	-1.0	-45.91	342.66	2.79	-43.12
C=CCCCCCS(=O)(=O)[N-]C(=O)C1(C)CCC1	REAL250004928887	0	40	-1.0	-50.39	332.50	4.56	-45.83
C=CCCCCCS(=O)(=O)[N-]C(=O)CCCC=C	REAL250004928888	0	40	-1.0	-47.72	342.95	4.86	-42.86
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CC12CCCC2	REAL250004928889	0	44	-1.0	-51.42	362.94	5.97	-45.45
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CC(F)(F)C1	REAL250004928890	0	37	-1.0	-43.83	327.11	4.21	-39.62
C=CCCCCCS(=O)(=O)[N-]C(=O)C1(CCC)CC1	REAL250004928891	0	43	-1.0	-51.50	361.53	5.49	-46.01
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004928892	0	38	-1.0	-52.06	325.19	4.66	-47.40
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CN(C)C=C1	REAL250004928893	0	38	-1.0	-57.70	333.94	4.68	-53.02
C=CCCCCCS(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004928894	0	38	-1.0	-51.72	326.31	4.73	-46.99
C=CCCCCCS(=O)(=O)[N-]C(=O)C1(C)CCCO1	REAL250004928895	0	41	-1.0	-51.38	341.85	2.91	-48.47
C=CCCCCCS(=O)(=O)[N-]C(=O)C1(CC)COC1	REAL250004928896	0	41	-1.0	-49.90	342.34	2.66	-47.24
C=CCCCCCS(=O)(=O)[N-]C(=O)CC(C)COC	REAL250004928897	0	43	-1.0	-48.62	358.30	3.20	-45.42
C=CCCCCCS(=O)(=O)[N-]C(=O)CC1=CC=CN=C1	REAL250004928898	0	39	-1.0	-48.96	341.98	3.95	-45.01
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1C	REAL250004928899	0	39	-1.0	-49.54	336.02	3.96	-45.58
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CC1(C)CC	REAL250004928900	0	43	-1.0	-49.47	351.32	5.34	-44.13
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)=CC	REAL250004928901	0	37	-1.0	-51.41	317.57	4.13	-47.28
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004928902	0	41	-1.0	-50.69	344.97	5.46	-45.23
C=CCCCCCS(=O)(=O)[N-]C(=O)CC(CC)CC	REAL250004928903	0	45	-1.0	-48.17	361.62	5.35	-42.82
C=CCCCCCS(=O)(=O)[N-]C(=O)C=C(CC)CC	REAL250004928904	0	43	-1.0	-49.16	356.90	5.48	-43.68
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C)=C1	REAL250004928905	0	39	-1.0	-50.41	341.19	4.00	-46.41
C=CCCCCCS(=O)(=O)[N-]C(=O)C=C1CCC(C)C1	REAL250004928906	0	44	-1.0	-50.92	362.45	5.96	-44.96
C=CCCCCCS(=O)(=O)[N-]C(=O)C1(C(C)C)CC1	REAL250004928907	0	43	-1.0	-51.59	352.99	5.11	-46.48
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004928908	0	38	-1.0	-44.67	331.92	4.33	-40.34
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CC(C)C1	REAL250004928909	0	40	-1.0	-49.54	334.87	4.69	-44.85
C=CCCCCCS(=O)(=O)[N-]C(=O)C1(C)CC1	REAL250004928910	0	37	-1.0	-49.96	317.36	4.22	-45.74
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)O1	REAL250004928911	0	40	-1.0	-54.00	350.21	4.55	-49.45
C=CCCCCCS(=O)(=O)[N-]C(=O)C(CC=C)CC=C	REAL250004928912	0	44	-1.0	-47.75	371.33	6.26	-41.49
C=CCCCCCS(=O)(=O)[N-]C(=O)C=CSC	REAL250004928913	0	35	-1.0	-49.14	322.79	3.66	-45.48
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C1CC1)C1CC1	REAL250004928914	0	44	-1.0	-47.99	365.30	6.76	-41.23
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004928915	0	40	-1.0	-49.25	334.27	4.69	-44.56
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=N1	REAL250004928916	0	39	-1.0	-55.46	342.05	3.90	-51.56
C=CCCCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)O1	REAL250004928917	0	40	-1.0	-51.30	349.82	4.69	-46.61
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)(C)COC	REAL250004928918	0	43	-1.0	-46.79	359.17	3.16	-43.63
C=CCCCCCS(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004928919	0	37	-1.0	-50.22	327.90	3.87	-46.35
C=CCCCCCS(=O)(=O)[N-]C(=O)CC(C)SC	REAL250004928920	0	40	-1.0	-49.87	347.69	4.54	-45.33
C=CCCCCCS(=O)(=O)[N-]C(=O)C(CC)SC	REAL250004928921	0	40	-1.0	-46.80	349.58	4.49	-42.31
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CCCCO1	REAL250004928922	0	41	-1.0	-52.65	341.38	4.02	-48.63
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=C(C)CCC1	REAL250004928923	0	41	-1.0	-52.08	343.41	5.34	-46.74
C=CCCCCCS(=O)(=O)[N-]C(=O)COC(C)CC	REAL250004928924	0	43	-1.0	-51.28	362.75	4.52	-46.76
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004928925	0	40	-1.0	-49.26	334.25	4.69	-44.57
C=CCCCCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)C2	REAL250004928926	0	44	-1.0	-51.86	355.67	5.56	-46.30
C=CCCCCCS(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004928927	0	38	-1.0	-51.14	324.10	1.86	-49.28
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CCCC1C	REAL250004928928	0	43	-1.0	-50.37	350.94	5.24	-45.13
C=CCCCCCS(=O)(=O)[N-]C(=O)COC(C)(C)C	REAL250004928929	0	43	-1.0	-51.58	356.01	4.10	-47.48
C#CCCCCC(=O)[N-]S(=O)(=O)CCCCCC=C	REAL250004928930	0	41	-1.0	-47.69	357.41	5.60	-42.09
C=CCCCCCS(=O)(=O)[N-]C(=O)C1(COC)CC1	REAL250004928931	0	41	-1.0	-52.91	348.21	3.97	-48.94
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=C(C)N=CO1	REAL250004928932	0	36	-1.0	-49.44	319.86	0.33	-49.11
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)=C1CCCC1	REAL250004928933	0	44	-1.0	-52.08	359.97	6.11	-45.97
C#CCOCCC(=O)[N-]S(=O)(=O)CCCCCC=C	REAL250004928934	0	39	-1.0	-46.70	348.45	3.33	-43.37
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CCC(C)C1	REAL250004928935	0	43	-1.0	-49.55	351.83	5.26	-44.29
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CC=[N+]([O-])C=C1	REAL250004928936	0	37	-1.0	-48.44	332.19	3.76	-44.68
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004928937	0	35	-1.0	-45.21	314.68	3.17	-42.04
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)(CC)CC	REAL250004928938	0	45	-1.0	-50.49	357.72	4.92	-45.57
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CCOCC1	REAL250004928939	0	39	-1.0	-50.88	331.84	2.94	-47.94
C=CCCCCCS(=O)(=O)[N-]C(=O)CCCC#CC	REAL250004928940	0	41	-1.0	-50.30	357.74	5.77	-44.53
C=CCCCCCS(=O)(=O)[N-]C(=O)C1(C)CCOC1	REAL250004928941	0	41	-1.0	-46.64	340.72	2.53	-44.11
C=CCCCCCS(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004928942	0	41	-1.0	-49.42	340.79	5.19	-44.23
C=CCCCCCS(=O)(=O)[N-]C(=O)C1(OC)CCC1	REAL250004928943	0	41	-1.0	-48.92	341.74	2.98	-45.94
C=CCCCCCS(=O)(=O)[N-]C(=O)CNC(C)=O	REAL250004928944	0	37	-1.0	-45.80	325.51	0.44	-45.36
C#CCCCCCC(=O)[N-]S(=O)(=O)CCCCCC=C	REAL250004928945	0	44	-1.0	-49.38	378.91	6.38	-43.00
C=CCCCCCS(=O)(=O)[N-]C(=O)CCC(C)OC	REAL250004928946	0	43	-1.0	-49.06	361.85	3.36	-45.70
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)C(C)CC	REAL250004928947	0	45	-1.0	-48.38	359.89	5.21	-43.17
C=CCCCCCS(=O)(=O)[N-]C(=O)C1(CC=C)CCC1	REAL250004928948	0	44	-1.0	-49.70	362.63	6.29	-43.41
C#CCCCC(=O)[N-]S(=O)(=O)CCCCCC=C	REAL250004928949	0	38	-1.0	-49.36	335.91	4.82	-44.54
C=CCCCCCS(=O)(=O)[N-]C(=O)CC1(C)CC1	REAL250004928950	0	40	-1.0	-47.94	338.07	4.76	-43.18
C=CCCCCCS(=O)(=O)[N-]C(=O)CC(C)CC	REAL250004928951	0	42	-1.0	-47.50	343.59	4.75	-42.75
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004928952	0	37	-1.0	-50.05	319.03	4.21	-45.84
C=CCCCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CN1	REAL250004928953	0	39	-1.0	-52.71	342.20	4.14	-48.57
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=COC(C)=C1	REAL250004928954	0	37	-1.0	-53.38	329.41	3.88	-49.50
C=CCCCCCS(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004928955	0	37	-1.0	-55.74	326.23	2.19	-53.55
C=CCCCCCS(=O)(=O)[N-]C(=O)C1COC(C)C1	REAL250004928956	0	41	-1.0	-45.98	342.50	2.86	-43.12
C=CCCCCCS(=O)(=O)[N-]C(=O)C(F)C(C)C	REAL250004928957	0	39	-1.0	-46.02	329.62	4.11	-41.91
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC	REAL250004928958	0	40	-1.0	-48.50	345.51	4.16	-44.34
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CCCCCC1	REAL250004928959	0	44	-1.0	-52.48	355.74	5.95	-46.53
C=CCCCCCS(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004928960	0	37	-1.0	-49.46	327.89	3.70	-45.76
C=CCCCCCS(=O)(=O)[N-]C(=O)C(OC)C(C)C	REAL250004928961	0	43	-1.0	-50.61	359.22	4.12	-46.49
C=CCCCCCS(=O)(=O)[N-]C(=O)C1(F)CCCC1	REAL250004928962	0	40	-1.0	-48.15	337.11	4.66	-43.49
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C	REAL250004928963	0	37	-1.0	-50.06	319.03	4.21	-45.85
C=CCCCCCS(=O)(=O)[N-]C(=O)CC1C=CCCC1	REAL250004928964	0	44	-1.0	-50.20	359.29	5.88	-44.32
C=CCCCCCS(=O)(=O)[N-]C(=O)CCCC(C)=O	REAL250004928965	0	41	-1.0	-56.89	353.22	4.21	-52.68
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004928966	0	35	-1.0	-49.46	315.61	3.05	-46.41
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CCC(F)C1	REAL250004928967	0	40	-1.0	-51.26	337.19	4.73	-46.53
C=CCCCCCS(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004928968	0	37	-1.0	-47.58	320.29	4.08	-43.50
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004928969	0	37	-1.0	-48.76	330.27	4.43	-44.33
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)CCCC	REAL250004928970	0	45	-1.0	-48.62	368.80	5.59	-43.03
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CN=NN1C	REAL250004928971	0	36	-1.0	-44.46	318.72	1.91	-42.55
C=CCCCCCS(=O)(=O)[N-]C(=O)CC(C)(C)OC	REAL250004928972	0	43	-1.0	-50.81	349.69	3.85	-46.96
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=NC=CS1	REAL250004928973	0	33	-1.0	-50.78	311.21	2.10	-48.68
C=CCCCCCS(=O)(=O)[N-]C(=O)CC(C)(C)C#N	REAL250004928974	0	40	-1.0	-39.74	339.62	4.16	-35.58
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)(CC)OC	REAL250004928975	0	43	-1.0	-52.98	352.12	3.82	-49.16
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=C(CC)OC=C1	REAL250004928976	0	40	-1.0	-52.16	346.99	4.59	-47.57
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C)C=C1	REAL250004928977	0	41	-1.0	-57.89	349.14	5.11	-52.78
C=CCCCCCS(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004928978	0	36	-1.0	-46.95	321.30	3.79	-43.16
C=CCCCCCS(=O)(=O)[N-]C(=O)C(=CC)CC	REAL250004928979	0	40	-1.0	-51.64	338.55	4.82	-46.82
C=CCCCCCS(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004928980	0	39	-1.0	-50.69	334.27	2.18	-48.51
C=CCCCCCS(=O)(=O)[N-]C(=O)C(OC)C1CC1	REAL250004928981	0	41	-1.0	-52.02	347.39	4.30	-47.72
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(C)=C1	REAL250004928982	0	39	-1.0	-49.35	341.54	3.99	-45.36
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)(C)C(F)F	REAL250004928983	0	39	-1.0	-45.23	337.19	4.15	-41.08
C=CCCCCCS(=O)(=O)[N-]C(=O)C[C@H]1CCOC1	REAL250004928984	0	41	-1.0	-48.13	341.85	2.86	-45.27
C=CCCCCCS(=O)(=O)[N-]C(=O)C1(SC)CC1	REAL250004928985	0	38	-1.0	-48.22	342.14	4.61	-43.61
C=CCCCCCS(=O)(=O)[N-]C(=O)CCC(C)CC	REAL250004928986	0	45	-1.0	-47.93	365.93	5.47	-42.46
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CC(C)(C)C1	REAL250004928987	0	43	-1.0	-49.41	348.95	5.02	-44.39
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=C(C)C(C)=CO1	REAL250004928988	0	40	-1.0	-52.91	346.42	4.37	-48.54
C=CCCCCCS(=O)(=O)[N-]C(=O)COC(F)F	REAL250004928989	0	34	-1.0	-48.55	311.46	2.37	-46.18
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=NN(C)N=C1	REAL250004928990	0	36	-1.0	-50.81	323.52	1.19	-49.62
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=C(C)OC=C1C	REAL250004928991	0	40	-1.0	-53.82	351.37	4.50	-49.32
C=CCCCCCS(=O)(=O)[N-]C(=O)C1(C)CC=CCC1	REAL250004928992	0	44	-1.0	-48.96	357.51	5.54	-43.42
C=CCCCCCS(=O)(=O)[N-]C(=O)CC1CCC2CC21	REAL250004928993	0	44	-1.0	-48.28	358.75	6.04	-42.24
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC	REAL250004928994	0	40	-1.0	-50.15	340.44	4.98	-45.17
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004928995	0	34	-1.0	-47.33	310.65	3.69	-43.64
C=CCCCCCS(=O)(=O)[N-]C(=O)CCCC(C)C	REAL250004928996	0	45	-1.0	-47.92	369.20	5.59	-42.33
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=NSC=C1	REAL250004928997	0	33	-1.0	-52.85	309.76	2.51	-50.34
C#CCOC(C)C(=O)[N-]S(=O)(=O)CCCCCC=C	REAL250004928998	0	39	-1.0	-53.38	347.72	4.22	-49.16
C=CCCCCCS(=O)(=O)[N-]C(=O)C=C(C)CC	REAL250004928999	0	40	-1.0	-49.54	338.30	4.78	-44.76
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)(C)C=C	REAL250004929000	0	40	-1.0	-48.61	336.33	4.36	-44.25
C=CCCCCCS(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004929001	0	38	-1.0	-49.22	342.25	4.89	-44.33
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004929002	0	41	-1.0	-50.34	351.33	5.78	-44.56
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)(C)CC=C	REAL250004929003	0	43	-1.0	-49.27	356.73	5.05	-44.22
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CC1CC	REAL250004929004	0	40	-1.0	-49.26	334.97	4.92	-44.34
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)C(C)(F)F	REAL250004929005	0	39	-1.0	-53.80	335.25	4.17	-49.63
C=CCCCCCS(=O)(=O)[N-]C(=O)CCCC#N	REAL250004929006	0	37	-1.0	-51.48	329.49	4.04	-47.44
C=CCCCCCS(=O)(=O)[N-]C(=O)CC1(C#N)CC1	REAL250004929007	0	38	-1.0	-55.99	335.11	4.34	-51.65
C=CCCCCCS(=O)(=O)[N-]C(=O)C(CCC)OC	REAL250004929008	0	43	-1.0	-49.87	362.91	4.32	-45.55
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1	REAL250004929009	0	37	-1.0	-59.12	328.63	2.82	-56.30
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CCC	REAL250004929010	0	43	-1.0	-50.00	361.94	5.75	-44.25
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CN=CS1	REAL250004929011	0	33	-1.0	-49.71	310.92	2.21	-47.50
C=CCCCCCS(=O)(=O)[N-]C(=O)CCCC1CC1	REAL250004929012	0	43	-1.0	-47.94	361.75	5.87	-42.07
C=CCCCCCS(=O)(=O)[N-]C(=O)CC1CC1C	REAL250004929013	0	40	-1.0	-48.52	339.45	4.96	-43.56
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=N1	REAL250004929014	0	36	-1.0	-53.02	324.13	1.35	-51.67
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CN=CN1C	REAL250004929015	0	37	-1.0	-52.16	323.89	4.67	-47.49
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)CCCCCC=C	REAL250004929016	0	41	-1.0	-47.90	351.03	5.04	-42.86
C=CCCCCCS(=O)(=O)[N-]C(=O)C1(F)CCOC1	REAL250004929017	0	38	-1.0	-47.99	327.27	2.06	-45.93
C=CCCCCCS(=O)(=O)[N-]C(=O)C1(CCF)CC1	REAL250004929018	0	40	-1.0	-47.98	346.63	4.87	-43.11
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CC1	REAL250004929019	0	43	-1.0	-50.16	351.10	5.20	-44.96
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CCC(C)CC1	REAL250004929020	0	44	-1.0	-51.70	361.35	5.96	-45.74
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)N=N1	REAL250004929021	0	38	-1.0	-53.68	337.29	2.76	-50.92
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)C1CCC1	REAL250004929022	0	43	-1.0	-48.91	353.99	5.39	-43.52
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1C	REAL250004929023	0	40	-1.0	-59.22	347.07	3.46	-55.76
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=C(C)C=NN1C	REAL250004929024	0	40	-1.0	-48.34	342.08	3.96	-44.38
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004929025	0	36	-1.0	-44.06	326.61	3.90	-40.16
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CC2C=CC1C2	REAL250004929026	0	42	-1.0	-50.12	345.57	5.49	-44.63
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CCC2CC2C1	REAL250004929027	0	44	-1.0	-49.28	356.44	5.94	-43.34
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004929028	0	38	-1.0	-50.45	330.10	5.01	-45.44
C=CCCCCCS(=O)(=O)[N-]C(=O)C1(C)CC1(F)F	REAL250004929029	0	37	-1.0	-48.89	328.26	4.39	-44.50
C=CCCCCCS(=O)(=O)[N-]C(=O)C(F)=C1CCC1	REAL250004929030	0	38	-1.0	-49.45	332.62	4.81	-44.64
C=CCCCCCS(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004929031	0	37	-1.0	-54.11	322.04	4.31	-49.80
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)(C)C(=C)C	REAL250004929032	0	43	-1.0	-48.12	352.75	4.86	-43.26
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)C1	REAL250004929033	0	44	-1.0	-49.62	362.72	5.89	-43.73
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=NN(CC)C=C1	REAL250004929034	0	40	-1.0	-59.37	349.94	3.67	-55.70
C=CCCCCCS(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004929035	0	34	-1.0	-47.21	304.32	3.60	-43.61
C=CCCCCCS(=O)(=O)[N-]C(=O)C=CC1CCCC1	REAL250004929036	0	44	-1.0	-50.48	366.05	6.02	-44.46
C=CCCCCCS(=O)(=O)[N-]C(=O)C1(OC)CC1	REAL250004929037	0	38	-1.0	-47.95	327.73	2.77	-45.18
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CCC(=O)C1	REAL250004929038	0	39	-1.0	-47.47	333.91	3.71	-43.76
C=CCCCCCS(=O)(=O)[N-]C(=O)CC1=NN(C)C=C1	REAL250004929039	0	40	-1.0	-57.82	349.18	3.50	-54.32
C=CCCCCCS(=O)(=O)[N-]C(=O)C1(CF)CCC1	REAL250004929040	0	40	-1.0	-52.15	337.72	4.94	-47.21
C=CCCCCCS(=O)(=O)[N-]C(=O)CCCCC#N	REAL250004929041	0	40	-1.0	-48.31	350.99	4.82	-43.49
C=CCCCCCS(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004929042	0	37	-1.0	-52.26	321.54	4.62	-47.64
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCC1	REAL250004929043	0	44	-1.0	-50.70	367.92	6.30	-44.40
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2	REAL250004929044	0	39	-1.0	-51.36	333.92	2.75	-48.61
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)(C)CCC	REAL250004929045	0	45	-1.0	-49.91	363.29	5.21	-44.70
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004929046	0	41	-1.0	-48.98	339.63	5.30	-43.68
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CCCC2CC21	REAL250004929047	0	44	-1.0	-49.66	356.39	5.87	-43.79
C=CCCCCCS(=O)(=O)[N-]C(=O)CC1=C(C)C=CO1	REAL250004929048	0	40	-1.0	-50.99	348.45	4.51	-46.48
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CCC1(C)C	REAL250004929049	0	43	-1.0	-50.64	350.58	4.97	-45.67
C=CCCCCCS(=O)(=O)[N-]C(=O)COCC(F)F	REAL250004929050	0	37	-1.0	-56.19	334.72	3.28	-52.91
C=CCCCCCS(=O)(=O)[N-]C(=O)C=CCCC	REAL250004929051	0	40	-1.0	-50.02	343.31	4.91	-45.11
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=COC=C1C	REAL250004929052	0	37	-1.0	-53.07	326.37	3.71	-49.36
C=CCCCCCS(=O)(=O)[N-]C(=O)C(COC)OC	REAL250004929053	0	41	-1.0	-49.29	350.58	2.17	-47.12
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CC(OC)C1	REAL250004929054	0	41	-1.0	-48.58	347.24	3.03	-45.55
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)CF	REAL250004929055	0	36	-1.0	-43.27	313.47	3.53	-39.74
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	REAL250004929056	0	36	-1.0	-47.66	319.57	-0.64	-48.30
C=CCCCCCS(=O)(=O)[N-]C(=O)CN1C=NC=C1C	REAL250004929057	0	40	-1.0	-48.65	349.06	5.31	-43.34
C=CCCCCCS(=O)(=O)[N-]C(=O)CN1C=[NH+]C=C1C	REAL250004929057	1	41	0.0	-44.35	352.48	5.82	-38.53
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21	REAL250004929058	0	39	-1.0	-49.34	333.19	2.90	-46.44
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL250004929059	0	41	-1.0	-49.44	341.40	5.37	-44.07
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004929060	0	41	-1.0	-49.93	345.80	5.40	-44.53
C=CCCCCCS(=O)(=O)[N-]C(=O)CN1N=CC=C1C	REAL250004929061	0	40	-1.0	-52.17	349.12	3.65	-48.52
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CON=C1C	REAL250004929062	0	36	-1.0	-46.86	321.25	3.07	-43.79
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1	REAL250004929063	0	37	-1.0	-53.70	325.63	3.99	-49.71
C=CCCCCCS(=O)(=O)[N-]C(=O)C12CC1CCCC2	REAL250004929064	0	44	-1.0	-52.18	356.73	5.86	-46.32
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)(C)OCC	REAL250004929065	0	43	-1.0	-52.74	355.44	4.09	-48.65
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CC(C2CC2)C1	REAL250004929066	0	44	-1.0	-50.59	365.89	6.19	-44.40
C=CCCCCCS(=O)(=O)[N-]C(=O)C1C(C)C1C1CC1	REAL250004929067	0	44	-1.0	-50.28	359.64	6.24	-44.04
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CCCC12CC2	REAL250004929068	0	44	-1.0	-51.07	360.77	5.81	-45.26
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004929069	0	35	-1.0	-53.39	315.65	2.15	-51.24
C=CCCCCCS(=O)(=O)[N-]C(=O)C=CCOC	REAL250004929070	0	38	-1.0	-51.21	334.08	2.41	-48.80
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=COC(C#N)=C1	REAL250004929071	0	35	-1.0	-45.97	328.32	3.58	-42.39
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=NOC=C1C	REAL250004929072	0	36	-1.0	-54.18	320.49	2.95	-51.23
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CC1C1CC1C	REAL250004929073	0	44	-1.0	-50.83	366.75	6.24	-44.59
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=NN(C)N=N1	REAL250004929074	0	35	-1.0	-52.37	318.44	0.73	-51.64
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CO1	REAL250004929075	0	37	-1.0	-52.59	329.09	3.75	-48.84
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=C(C)N=CN1	REAL250004929076	0	37	-1.0	-50.36	323.89	3.07	-47.29
C=CCCCCCS(=O)(=O)[N-]C(=O)C(CC)CCC	REAL250004929077	0	45	-1.0	-47.92	363.16	6.09	-41.83
C=CCCCCCS(=O)(=O)[N-]C(=O)C1C2(CC2)C12CC2	REAL250004929078	0	42	-1.0	-52.14	362.60	6.49	-45.65
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CCC=CCC1	REAL250004929079	0	44	-1.0	-48.77	355.33	5.79	-42.98
C=CCCCCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1CC1	REAL250004929080	0	44	-1.0	-48.65	371.65	6.55	-42.10
C=CCCCCCS(=O)(=O)[N-]C(=O)CC(C)(C)C=C	REAL250004929081	0	43	-1.0	-45.57	349.00	4.95	-40.62
C=CCCCCCS(=O)(=O)[N-]C(=O)COC1CC1	REAL250004929082	0	38	-1.0	-51.65	332.08	3.76	-47.89
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CC(C)CO1	REAL250004929083	0	41	-1.0	-52.84	343.94	3.83	-49.01
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CCC(=C)CC1	REAL250004929084	0	44	-1.0	-48.75	361.67	5.73	-43.02
C=CCCCCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CCC1	REAL250004929085	0	44	-1.0	-50.47	357.33	5.99	-44.48
C=CCCCCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CC1	REAL250004929086	0	41	-1.0	-49.89	341.82	5.69	-44.20
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC=CC[C@H]1C	REAL250004929087	0	44	-1.0	-49.92	359.43	5.62	-44.30
C#CCSCC(=O)[N-]S(=O)(=O)CCCCCC=C	REAL250004929088	0	36	-1.0	-50.32	337.44	4.60	-45.72
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004929089	0	35	-1.0	-59.03	316.24	2.45	-56.58
C=CCCCCCS(=O)(=O)[N-]C(=O)C1C2CCC(=O)C21	REAL250004929090	0	40	-1.0	-47.24	335.57	4.29	-42.95
C=CCCCCCS(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004929091	0	36	-1.0	-47.27	322.13	3.14	-44.13
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004929092	0	41	-1.0	-52.08	343.11	5.33	-46.75
C=CCCCCCS(=O)(=O)[N-]C(=O)CC1CC=CCC1	REAL250004929093	0	44	-1.0	-48.69	359.13	5.89	-42.80
C=CCCCCCS(=O)(=O)[N-]C(=O)C1(C)C=CCC1	REAL250004929094	0	41	-1.0	-49.97	342.53	5.06	-44.91
C=CCCCCCS(=O)(=O)[N-]C(=O)CC(C=C)CC	REAL250004929095	0	43	-1.0	-46.54	358.68	5.31	-41.23
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)O1	REAL250004929096	0	34	-1.0	-46.13	313.62	3.17	-42.96
C=CCCCCCS(=O)(=O)[N-]C(=O)C1(C)CC=CC1	REAL250004929097	0	41	-1.0	-49.17	342.30	5.04	-44.13
C=CCCCCCS(=O)(=O)[N-]C(=O)CCC(=O)NC	REAL250004929098	0	40	-1.0	-48.81	346.75	1.07	-47.74
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CC2CCCC21	REAL250004929099	0	44	-1.0	-49.52	351.69	5.73	-43.79
C=CCCCCCS(=O)(=O)[N-]C(=O)CCC1(C)CC1	REAL250004929100	0	43	-1.0	-48.09	356.60	5.44	-42.65
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004929101	0	37	-1.0	-53.15	318.31	4.12	-49.03
C=CCCCCCS(=O)(=O)[N-]C(=O)CC1(OC)CC1	REAL250004929102	0	41	-1.0	-52.13	347.79	4.24	-47.89
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004929103	0	37	-1.0	-50.35	325.62	4.34	-46.01
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004929104	0	39	-1.0	-43.77	332.57	4.04	-39.73
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CC=CCO1	REAL250004929105	0	39	-1.0	-52.15	333.20	3.90	-48.25
C=CCCCCCS(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004929106	0	40	-1.0	-50.86	341.57	4.91	-45.95
C=CCCCCCS(=O)(=O)[N-]C(=O)CCCC(=C)C	REAL250004929107	0	43	-1.0	-47.86	364.59	5.53	-42.33
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004929108	0	35	-1.0	-44.20	318.66	3.96	-40.24
C=CCCCCCS(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-]	REAL250004929109	0	38	-1.0	-49.90	337.73	3.93	-45.97
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004929110	0	35	-1.0	-56.71	314.63	3.80	-52.91
C=CCCCCCS(=O)(=O)[N-]C(=O)CCC(=C)C	REAL250004929111	0	40	-1.0	-47.51	343.09	4.75	-42.76
C=CCCCCCS(=O)(=O)[N-]C(=O)C(CC)C(C)C	REAL250004929112	0	45	-1.0	-46.93	357.55	5.88	-41.05
C=CCCCCCS(=O)(=O)[N-]C(=O)C=C(C)C(C)C	REAL250004929113	0	43	-1.0	-49.64	355.12	5.27	-44.37
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)=C1CC1	REAL250004929114	0	38	-1.0	-51.87	332.04	5.10	-46.77
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004929115	0	37	-1.0	-49.69	320.50	4.14	-45.55
C=CCCCCCS(=O)(=O)[N-]C(=O)C(F)CC	REAL250004929116	0	36	-1.0	-46.99	315.10	3.57	-43.42
C=CCCCCCS(=O)(=O)[N-]C(=O)C1(C)CC(C)C1	REAL250004929117	0	43	-1.0	-49.89	349.07	4.90	-44.99
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CNC=C1CC	REAL250004929118	0	41	-1.0	-58.37	351.89	4.37	-54.00
C#CC1(C(=O)[N-]S(=O)(=O)CCCCCC=C)CCCC1	REAL250004929119	0	42	-1.0	-50.94	355.33	5.55	-45.39
C=CCCCCCS(=O)(=O)[N-]C(=O)C1(C)CC(C#N)C1	REAL250004929120	0	41	-1.0	-61.52	349.02	4.69	-56.83
C=CCCCCCS(=O)(=O)[N-]C(=O)CC1=CC=NN1C	REAL250004929121	0	40	-1.0	-49.46	347.41	3.25	-46.21
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=C(C)OCC1	REAL250004929122	0	39	-1.0	-49.84	331.80	3.39	-46.45
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CC=CN1CC	REAL250004929123	0	41	-1.0	-54.38	349.80	5.97	-48.41
C=CCCCCCS(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004929124	0	37	-1.0	-48.43	324.82	-0.42	-48.85
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CC1F	REAL250004929125	0	34	-1.0	-44.66	304.45	3.63	-41.03
C=CCCCCCS(=O)(=O)[N-]C(=O)CN1N=CN=N1	REAL250004929126	0	35	-1.0	-49.55	317.46	1.92	-47.63
C=CCCCCCS(=O)(=O)[N-]C(=O)CCC=C(C)C	REAL250004929127	0	43	-1.0	-47.94	360.85	5.52	-42.42
C=CCCCCCS(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004929128	0	38	-1.0	-50.50	332.70	4.94	-45.56
C=CCCCCCS(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004929129	0	40	-1.0	-47.22	347.01	5.12	-42.10
C=CCCCCCS(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004929130	0	36	-1.0	-47.64	319.52	-0.64	-48.28
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004929131	0	36	-1.0	-47.66	319.55	-0.64	-48.30
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)=CC1CC1	REAL250004929132	0	41	-1.0	-51.72	348.50	5.66	-46.06
C=CCCCCCS(=O)(=O)[N-]C(=O)CCOC1CC1	REAL250004929133	0	41	-1.0	-46.10	353.03	3.57	-42.53
C=CCCCCCS(=O)(=O)[N-]C(=O)C1(C)CC(F)C1	REAL250004929134	0	40	-1.0	-55.59	337.33	4.63	-50.96
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)SCC	REAL250004929135	0	40	-1.0	-50.42	350.12	4.65	-45.77
C=CCCCCCS(=O)(=O)[N-]C(=O)CC(C)C(F)F	REAL250004929136	0	39	-1.0	-46.65	336.77	4.31	-42.34
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004929137	0	37	-1.0	-50.05	319.03	4.21	-45.84
C=CCCCCCS(=O)(=O)[N-]C(=O)C(F)CC(C)C	REAL250004929138	0	42	-1.0	-47.26	353.81	4.84	-42.42
C=CCCCCCS(=O)(=O)[N-]C(=O)CCC(=C)Cl	REAL250004929139	0	37	-1.0	-45.94	338.47	4.61	-41.33
C=CCCCCCS(=O)(=O)[N-]C(=O)CC(CC)OC	REAL250004929140	0	43	-1.0	-50.19	355.31	4.16	-46.03
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)C	REAL250004929141	0	43	-1.0	-50.36	359.50	5.53	-44.83
C=CCCCCCS(=O)(=O)[N-]C(=O)C12CC(C1)CO2	REAL250004929142	0	39	-1.0	-51.82	331.27	2.71	-49.11
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004929143	0	41	-1.0	-48.84	341.15	5.19	-43.65
C=CCCCCCS(=O)(=O)[N-]C(=O)CC1CC(=O)C1	REAL250004929144	0	39	-1.0	-48.44	337.79	3.90	-44.54
C=CCCCCCS(=O)(=O)[N-]C(=O)CC1=CN=CN=C1	REAL250004929145	0	38	-1.0	-47.13	336.78	3.74	-43.39
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)(C)CC#N	REAL250004929146	0	40	-1.0	-41.49	344.60	4.15	-37.34
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CC(C)(F)C1	REAL250004929147	0	40	-1.0	-46.00	341.36	4.73	-41.27
C=CCCCCCS(=O)(=O)[N-]C(=O)CSCC	REAL250004929148	0	37	-1.0	-49.20	331.67	4.08	-45.12
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CCC(C)O1	REAL250004929149	0	41	-1.0	-53.22	344.53	4.01	-49.21
C=CCCCCCS(=O)(=O)[N-]C(=O)C1(C#N)CC1(C)C	REAL250004929150	0	41	-1.0	-45.27	353.03	4.90	-40.37
C=CCCCCCS(=O)(=O)[N-]C(=O)C[C@@H]1CC=CCC1	REAL250004929151	0	44	-1.0	-48.65	359.00	5.90	-42.75
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CC=C(C)CC1	REAL250004929152	0	44	-1.0	-48.92	361.99	5.81	-43.11
C=CCCCCCS(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004929153	0	41	-1.0	-49.52	340.74	5.44	-44.08
C=CCCCCCS(=O)(=O)[N-]C(=O)C=CC=CCC	REAL250004929154	0	41	-1.0	-50.53	356.99	5.56	-44.97
C=CCCCCCS(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004929155	0	41	-1.0	-48.68	343.18	5.27	-43.41
C=CCCCCCS(=O)(=O)[N-]C(=O)CCCCCF	REAL250004929156	0	42	-1.0	-48.87	358.22	5.22	-43.65
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CC(=O)CO1	REAL250004929157	0	37	-1.0	-49.71	326.01	2.29	-47.42
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004929158	0	38	-1.0	-53.10	332.72	4.84	-48.26
C=CCCCCCS(=O)(=O)[N-]C(=O)CC1CC2CC2C1	REAL250004929159	0	44	-1.0	-49.09	359.03	6.04	-43.05
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CCCOC1	REAL250004929160	0	39	-1.0	-50.42	331.83	2.95	-47.47
C=CCCCCCS(=O)(=O)[N-]C(=O)C1(C=C)CCC1	REAL250004929161	0	41	-1.0	-50.99	342.20	5.33	-45.66
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H](C)C2	REAL250004929162	0	41	-1.0	-51.46	345.77	5.36	-46.10
C=CCCCCCS(=O)(=O)[N-]C(=O)C1COC(=O)O1	REAL250004929163	0	35	-1.0	-49.56	315.74	3.07	-46.49
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@H](C)OC	REAL250004929164	0	37	-1.0	-51.07	320.08	2.72	-48.35
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004929165	0	41	-1.0	-50.01	340.15	5.28	-44.73
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=N1	REAL250004929166	0	39	-1.0	-55.96	342.10	3.92	-52.04
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(C)=C1	REAL250004929167	0	40	-1.0	-59.82	347.95	3.29	-56.53
C=CCCCCCS(=O)(=O)[N-]C(=O)CC1CC2(CC2)C1	REAL250004929168	0	44	-1.0	-48.86	367.41	6.20	-42.66
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004929169	0	34	-1.0	-47.32	310.66	3.69	-43.63
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004929170	0	34	-1.0	-47.32	310.65	3.69	-43.63
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](C)C2	REAL250004929171	0	41	-1.0	-52.13	347.08	5.39	-46.74
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1	REAL250004929172	0	37	-1.0	-54.89	325.51	3.98	-50.91
C=CCCCCCS(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004929173	0	40	-1.0	-47.68	339.57	4.81	-42.87
C=CCCCCCS(=O)(=O)[N-]C(=O)C12CC(C1)OC2	REAL250004929174	0	39	-1.0	-47.75	331.35	2.55	-45.20
C=CCCCCCS(=O)(=O)[N-]C(=O)C1[C@H](C)[C@@H]1C	REAL250004929175	0	40	-1.0	-48.84	329.88	4.88	-43.96
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@H]1CCO[C@H]1C	REAL250004929176	0	41	-1.0	-51.15	339.66	2.67	-48.48
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004929177	0	37	-1.0	-47.45	324.67	4.45	-43.00
C=CCCCCCS(=O)(=O)[N-]C(=O)C1(C#N)CC(=O)C1	REAL250004929178	0	37	-1.0	-40.98	336.00	3.29	-37.69
C=CCCCCCS(=O)(=O)[N-]C(=O)C1(C)C=CCCC1	REAL250004929179	0	44	-1.0	-50.44	357.37	5.60	-44.84
C=CCCCCCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1	REAL250004929180	0	44	-1.0	-51.83	359.78	6.03	-45.80
C=CCCCCCS(=O)(=O)[N-]C(=O)CCC(C)(C)F	REAL250004929181	0	42	-1.0	-47.56	352.67	4.84	-42.72
C=CCCCCCS(=O)(=O)[N-]C(=O)CN1C=NC=N1	REAL250004929182	0	36	-1.0	-53.43	322.11	4.61	-48.82
C#CCOCC(=O)[N-]S(=O)(=O)CCCCCC=C	REAL250004929183	0	36	-1.0	-52.66	327.50	3.51	-49.15
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCCCC=C	REAL250004929184	0	36	-1.0	-51.00	320.52	4.66	-46.34
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004929185	0	35	-1.0	-47.35	312.09	-0.53	-47.88
C=CCCCCCS(=O)(=O)[N-]C(=O)C1C2C3CC1CC32	REAL250004929186	0	42	-1.0	-51.66	344.71	5.69	-45.97
C=CCCCCCS(=O)(=O)[N-]C(=O)C=CC1CCC1	REAL250004929187	0	41	-1.0	-50.44	349.14	5.47	-44.97
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CN(C)C(C)=C1	REAL250004929188	0	41	-1.0	-60.32	353.12	5.15	-55.17
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)O1	REAL250004929189	0	36	-1.0	-49.81	323.89	0.50	-49.31
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1CCOCC1	REAL250004929190	0	35	-1.0	-48.90	303.00	1.45	-47.45
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1=CC=CN=C1	REAL250004929191	0	30	-1.0	-49.52	282.42	1.96	-47.56
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1=CC=CO1	REAL250004929192	0	28	-1.0	-52.03	269.82	1.63	-50.40
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1CC1	REAL250004929193	0	28	-1.0	-49.04	260.29	2.11	-46.93
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1=CC=CC=C1	REAL250004929194	0	31	-1.0	-52.85	287.41	3.72	-49.13
CC(C)CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929195	0	33	-1.0	-46.94	288.00	2.66	-44.28
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1CCCCC1	REAL250004929196	0	37	-1.0	-49.02	311.95	3.87	-45.15
CCCCCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929197	0	36	-1.0	-47.46	314.27	3.65	-43.81
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1=CSC=C1	REAL250004929198	0	28	-1.0	-51.89	278.57	2.60	-49.29
CC1=C(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)C=CO1	REAL250004929199	0	31	-1.0	-50.96	288.15	2.38	-48.58
O=C(CC1C=CCC1)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929200	0	35	-1.0	-49.37	305.18	3.83	-45.54
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1=COC=C1	REAL250004929201	0	28	-1.0	-53.14	270.19	1.63	-51.51
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1CCC1	REAL250004929202	0	31	-1.0	-48.89	276.51	2.61	-46.28
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1CCCC1	REAL250004929203	0	34	-1.0	-48.94	292.87	3.20	-45.74
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1=CC=CS1	REAL250004929204	0	28	-1.0	-51.06	278.64	2.65	-48.41
CC(C)(C)CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929205	0	36	-1.0	-45.65	302.97	3.12	-42.53
CCOCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929206	0	31	-1.0	-50.55	284.35	1.55	-49.00
CC(C)=CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929207	0	31	-1.0	-49.33	279.27	2.59	-46.74
CC(C)CCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929208	0	36	-1.0	-47.67	310.34	3.39	-44.28
CN1C=C(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)C=N1	REAL250004929209	0	31	-1.0	-51.32	291.86	1.42	-49.90
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1CC=CCC1	REAL250004929210	0	35	-1.0	-48.39	303.87	3.76	-44.63
N#CCSCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929211	0	29	-1.0	-50.94	293.65	2.39	-48.55
CN1C=CC=C1C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929212	0	32	-1.0	-53.74	291.53	3.58	-50.16
CSC(C)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929213	0	31	-1.0	-49.86	291.28	2.34	-47.52
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1COCCO1	REAL250004929214	0	33	-1.0	-49.78	294.93	0.61	-49.17
COCCCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929215	0	34	-1.0	-49.32	304.94	1.16	-48.16
CCOC(C)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929216	0	34	-1.0	-51.28	304.57	2.25	-49.03
CCOCCCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929217	0	37	-1.0	-49.27	326.80	2.13	-47.14
CC(C)OCCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929218	0	37	-1.0	-46.00	325.57	2.11	-43.89
CC1=CNC=C1C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929219	0	32	-1.0	-57.39	292.81	2.18	-55.21
O=C(COCC1CC1)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929220	0	35	-1.0	-51.01	316.02	3.13	-47.88
O=C(CC1CCCC1)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929221	0	37	-1.0	-48.30	312.97	3.92	-44.38
CC1CC1C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929222	0	31	-1.0	-49.53	281.67	2.79	-46.74
CCC(CC)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929223	0	36	-1.0	-47.68	304.58	3.86	-43.82
CCCCCCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929224	0	39	-1.0	-47.30	335.77	4.43	-42.87
CC(=O)NCCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929225	0	34	-1.0	-55.14	310.58	-0.36	-55.50
O=C(CC1CCCO1)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929226	0	35	-1.0	-53.59	305.87	2.34	-51.25
CCOC1CC1C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929227	0	35	-1.0	-47.37	315.86	2.01	-45.36
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929228	0	34	-1.0	-46.29	309.01	-0.15	-46.44
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)O1	REAL250004929229	0	31	-1.0	-52.46	291.79	2.46	-50.00
C=CCSCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929230	0	32	-1.0	-48.92	307.11	3.21	-45.71
CC1=C(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)OC=C1	REAL250004929231	0	31	-1.0	-51.96	287.70	2.27	-49.69
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929232	0	34	-1.0	-56.63	306.04	1.34	-55.29
CSCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929233	0	28	-1.0	-48.85	272.84	1.76	-47.09
CCC(C)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929234	0	33	-1.0	-48.18	288.45	2.63	-45.55
CSCCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929235	0	31	-1.0	-45.44	294.51	2.56	-42.88
CC(C)(C)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929236	0	33	-1.0	-48.51	290.20	2.53	-45.98
CC(C)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929237	0	30	-1.0	-47.62	270.32	1.99	-45.63
CCCCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929238	0	33	-1.0	-47.61	292.77	2.87	-44.74
CCCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929239	0	30	-1.0	-47.35	271.27	2.09	-45.26
O=C(CC1CC1)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929240	0	31	-1.0	-47.96	280.70	2.86	-45.10
CC(=CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1)C1CC1	REAL250004929241	0	35	-1.0	-49.42	307.37	4.03	-45.39
O=C(C=C1CCCC1)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929242	0	35	-1.0	-51.24	305.19	3.90	-47.34
COC(C)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929243	0	31	-1.0	-50.76	282.72	1.29	-49.47
CCOC(CC)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929244	0	37	-1.0	-50.16	325.60	3.11	-47.05
CCCC(C)=CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929245	0	37	-1.0	-49.08	322.29	4.13	-44.95
COC(C)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929246	0	31	-1.0	-50.76	282.72	1.29	-49.47
CC(CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1)C1CC1	REAL250004929247	0	37	-1.0	-47.17	317.66	4.11	-43.06
CC(C)OCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929248	0	34	-1.0	-50.81	304.62	2.28	-48.53
C=CCCOCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929249	0	35	-1.0	-50.12	318.66	2.91	-47.21
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1CNC(=O)C1	REAL250004929250	0	32	-1.0	-44.74	290.32	-1.10	-45.84
CCCOCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929251	0	34	-1.0	-50.44	305.85	2.35	-48.09
COCCCCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929252	0	37	-1.0	-46.97	326.44	1.94	-45.03
CCC(OC)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929253	0	34	-1.0	-49.54	303.86	2.13	-47.41
CN1N=CC=C1C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929254	0	31	-1.0	-48.14	286.33	1.89	-46.25
CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929255	0	36	-1.0	-49.30	304.43	3.02	-46.28
COC(C)CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929256	0	34	-1.0	-49.30	302.59	1.87	-47.43
CCCC(C)CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929257	0	39	-1.0	-47.03	327.73	4.08	-42.95
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1CCCOC1	REAL250004929258	0	35	-1.0	-46.72	302.99	1.49	-45.23
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1=CSC=N1	REAL250004929259	0	27	-1.0	-54.11	273.10	0.55	-53.56
CCC=C(C)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929260	0	34	-1.0	-50.92	300.78	3.52	-47.40
CC1=C(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)N=CO1	REAL250004929261	0	30	-1.0	-52.19	284.27	-1.03	-53.22
CC1(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)CCCC1	REAL250004929262	0	37	-1.0	-50.00	312.20	3.72	-46.28
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1=COC=N1	REAL250004929263	0	27	-1.0	-52.61	264.64	-1.85	-54.46
COCC(C)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929264	0	34	-1.0	-45.94	303.16	1.09	-44.85
C=CCOCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929265	0	32	-1.0	-50.77	297.25	2.12	-48.65
CCCCOCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929266	0	37	-1.0	-50.32	327.35	3.13	-47.19
C=CCCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929267	0	31	-1.0	-47.20	284.08	2.65	-44.55
O=C(CCC1CC1)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929268	0	34	-1.0	-47.62	302.88	3.66	-43.96
CC(C)C(C)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929269	0	36	-1.0	-47.39	304.34	3.15	-44.24
CC(C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1)C(C)(C)C	REAL250004929270	0	39	-1.0	-46.32	316.25	3.47	-42.85
COC(C)(C)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929271	0	34	-1.0	-52.21	296.22	1.74	-50.47
CCCC(C)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929272	0	36	-1.0	-48.47	309.94	3.38	-45.09
CC(C)(C)CCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929273	0	39	-1.0	-47.94	326.50	3.78	-44.16
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1CC=CC1	REAL250004929274	0	32	-1.0	-48.41	285.30	3.10	-45.31
O=C(CC1CCOC1)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929275	0	35	-1.0	-47.61	303.99	1.36	-46.25
O=C(CC1CCC1)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929276	0	34	-1.0	-48.20	297.73	3.39	-44.81
CCC(C)(C)CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929277	0	39	-1.0	-45.83	317.19	3.60	-42.23
CCC=CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929278	0	31	-1.0	-49.84	284.45	2.70	-47.14
CCC1(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)CC1	REAL250004929279	0	34	-1.0	-50.50	302.55	3.33	-47.17
O=C(CCC1CCC1)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929280	0	37	-1.0	-47.82	319.54	4.17	-43.65
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1=COCC1	REAL250004929281	0	30	-1.0	-49.93	277.57	1.19	-48.74
CC(C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1)C1CC1	REAL250004929282	0	34	-1.0	-48.70	299.67	3.42	-45.28
CCC1(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)CCC1	REAL250004929283	0	37	-1.0	-50.72	313.56	3.63	-47.09
CCOCCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929284	0	34	-1.0	-45.69	305.30	1.36	-44.33
CC1(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)CCC1	REAL250004929285	0	34	-1.0	-49.85	295.07	3.17	-46.68
C=CCCCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929286	0	34	-1.0	-47.48	305.58	3.44	-44.04
CCCC1(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)CC1	REAL250004929287	0	37	-1.0	-50.99	324.22	4.07	-46.92
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1=CCCC1	REAL250004929288	0	32	-1.0	-51.57	287.81	3.24	-48.33
CN1C=CC(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)=C1	REAL250004929289	0	32	-1.0	-57.08	296.58	3.25	-53.83
O=C(C=C1CCC1)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929290	0	32	-1.0	-51.18	288.93	3.32	-47.86
CC1(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)CCCO1	REAL250004929291	0	35	-1.0	-50.72	304.48	1.49	-49.23
CCC1(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)COC1	REAL250004929292	0	35	-1.0	-49.19	305.02	1.24	-47.95
COCC(C)CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929293	0	37	-1.0	-48.38	320.94	1.77	-46.61
CCC1(C)CC1C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929294	0	37	-1.0	-48.94	313.97	3.91	-45.03
CC=C(C)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929295	0	31	-1.0	-50.99	280.20	2.70	-48.29
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1CC12CCC2	REAL250004929296	0	35	-1.0	-49.99	307.64	4.04	-45.95
CCC(CC)CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929297	0	39	-1.0	-47.79	320.36	3.83	-43.96
CCC(=CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1)CC	REAL250004929298	0	37	-1.0	-48.57	319.54	4.05	-44.52
CC(C)C1(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)CC1	REAL250004929299	0	37	-1.0	-51.00	315.67	3.68	-47.32
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1CCSC1	REAL250004929300	0	32	-1.0	-44.33	294.60	2.91	-41.42
CC1CC(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)C1	REAL250004929301	0	34	-1.0	-49.17	297.55	3.26	-45.91
CC1(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)CC1	REAL250004929302	0	31	-1.0	-49.58	280.03	2.80	-46.78
CSC=CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929303	0	29	-1.0	-48.65	285.43	2.24	-46.41
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929304	0	34	-1.0	-48.72	296.88	3.27	-45.45
COCC(C)(C)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929305	0	37	-1.0	-46.58	321.81	1.73	-44.85
O=C(CC1=CC=CO1)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929306	0	31	-1.0	-49.93	290.54	2.44	-47.49
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1CCCCO1	REAL250004929307	0	35	-1.0	-52.30	304.06	2.60	-49.70
CC1=C(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)CCC1	REAL250004929308	0	35	-1.0	-51.49	306.05	3.91	-47.58
CCC(C)OCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929309	0	37	-1.0	-51.17	325.39	3.09	-48.08
CC1(C)CC1C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929310	0	34	-1.0	-48.69	296.89	3.27	-45.42
CC1(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)COC1	REAL250004929311	0	32	-1.0	-50.90	286.78	0.44	-50.46
CC1CCCC1C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929312	0	37	-1.0	-49.78	313.11	3.80	-45.98
CC(C)(C)OCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929313	0	37	-1.0	-51.34	318.65	2.68	-48.66
C#CCCCCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929314	0	35	-1.0	-47.45	320.05	4.17	-43.28
COCC1(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)CC1	REAL250004929315	0	35	-1.0	-52.25	310.88	2.56	-49.69
CC1=C(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)OC=N1	REAL250004929316	0	30	-1.0	-48.99	282.55	-1.09	-50.08
C#CCOCCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929317	0	33	-1.0	-46.46	311.09	1.91	-44.55
CC1CCC(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)C1	REAL250004929318	0	37	-1.0	-49.07	314.51	3.84	-45.23
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1=CN=CN=C1	REAL250004929319	0	29	-1.0	-45.23	277.32	1.75	-43.48
CCC(C)(CC)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929320	0	39	-1.0	-49.98	320.36	3.49	-46.49
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1=CCOCC1	REAL250004929321	0	33	-1.0	-50.51	294.48	1.51	-49.00
CC#CCCCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929322	0	35	-1.0	-50.10	320.38	4.35	-45.75
CC1(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)CCOC1	REAL250004929323	0	35	-1.0	-46.34	303.22	1.12	-45.22
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1C=CCCC1	REAL250004929324	0	35	-1.0	-48.89	303.43	3.77	-45.12
COC1(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)CCC1	REAL250004929325	0	35	-1.0	-48.28	305.20	1.42	-46.86
CC(=O)NCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929326	0	31	-1.0	-45.57	288.15	-0.98	-46.55
COC(C)CCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929327	0	37	-1.0	-48.80	324.49	1.94	-46.86
CCC(C)C(C)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929328	0	39	-1.0	-47.61	322.36	3.78	-43.83
C#CCCCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929329	0	32	-1.0	-49.14	298.55	3.39	-45.75
CC1(CC(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)CC1	REAL250004929330	0	34	-1.0	-47.41	300.69	3.33	-44.08
CCC(C)CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929331	0	36	-1.0	-47.19	306.23	3.32	-43.87
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929332	0	31	-1.0	-49.59	281.65	2.79	-46.80
CC1=CC(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)=CO1	REAL250004929333	0	31	-1.0	-53.22	292.09	2.46	-50.76
O=C(CC1=NNC=C1)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929334	0	31	-1.0	-55.35	288.87	0.76	-54.59
CC1CC(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)CO1	REAL250004929335	0	35	-1.0	-48.70	304.98	1.44	-47.26
CC(C)C(F)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929336	0	33	-1.0	-48.39	297.04	2.66	-45.73
O=C(CC1=COC=C1)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929337	0	31	-1.0	-49.06	290.52	2.27	-46.79
COC(C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1)C(C)C	REAL250004929338	0	37	-1.0	-49.34	318.83	3.30	-46.04
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1(F)CCCC1	REAL250004929339	0	34	-1.0	-47.84	299.01	3.21	-44.63
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929340	0	31	-1.0	-49.55	281.65	2.79	-46.76
CC(=O)CCCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929341	0	35	-1.0	-56.78	315.97	2.79	-53.99
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1=CC=NC=N1	REAL250004929342	0	29	-1.0	-49.13	278.28	1.64	-47.49
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1CCC(F)C1	REAL250004929343	0	34	-1.0	-45.89	300.22	3.30	-42.59
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1(F)CCC1	REAL250004929344	0	31	-1.0	-47.09	282.96	2.66	-44.43
CCCCC(C)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929345	0	39	-1.0	-48.27	331.44	4.16	-44.11
CN1N=NC=C1C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929346	0	30	-1.0	-44.75	281.41	0.48	-44.27
COC(C)(C)CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929347	0	37	-1.0	-50.29	312.33	2.42	-47.87
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1=NC=CS1	REAL250004929348	0	27	-1.0	-50.27	273.83	0.68	-49.59
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929349	0	34	-1.0	-39.56	302.25	2.74	-36.82
CCC(C)(OC)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929350	0	37	-1.0	-52.61	314.76	2.39	-50.22
O=C(CCC(F)F)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929351	0	30	-1.0	-46.69	283.93	2.36	-44.33
CC=C(CC)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929352	0	34	-1.0	-51.19	301.17	3.39	-47.80
O=C(CC1OCCO1)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929353	0	33	-1.0	-50.43	296.89	0.76	-49.67
COC(C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1)C1CC1	REAL250004929354	0	35	-1.0	-49.89	312.62	3.00	-46.89
O=C(C[C@H]1CCOC1)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929355	0	35	-1.0	-47.90	304.50	1.42	-46.48
CSC1(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)CC1	REAL250004929356	0	32	-1.0	-47.71	304.82	3.18	-44.53
CCC(C)CCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929357	0	39	-1.0	-47.61	328.57	4.04	-43.57
CC1(C)CC(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)C1	REAL250004929358	0	37	-1.0	-49.22	316.79	3.72	-45.50
O=C(COC(F)F)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929359	0	28	-1.0	-48.46	274.09	0.94	-47.52
CN1N=CC(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)=N1	REAL250004929360	0	30	-1.0	-50.46	286.14	-0.24	-50.70
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929361	0	34	-1.0	-49.82	303.08	3.55	-46.27
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1CC1(F)F	REAL250004929362	0	28	-1.0	-47.17	273.29	2.26	-44.91
CC(C)CCCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929363	0	39	-1.0	-47.61	331.83	4.16	-43.45
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1=NSC=C1	REAL250004929364	0	27	-1.0	-52.37	272.38	1.08	-51.29
C#CCOC(C)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929365	0	33	-1.0	-53.27	310.36	2.79	-50.48
CCC(C)=CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929366	0	34	-1.0	-49.15	300.79	3.35	-45.80
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929367	0	34	-1.0	-48.28	298.97	2.93	-45.35
O=C(CSC1CC1)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929368	0	32	-1.0	-49.09	304.89	3.47	-45.62
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)[C@H]1C[C@@H]1C1CC1	REAL250004929369	0	35	-1.0	-50.21	313.90	4.36	-45.85
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929370	0	37	-1.0	-49.04	319.36	3.63	-45.41
CCC1CC1C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929371	0	34	-1.0	-49.76	303.12	3.55	-46.21
N#CCCCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929372	0	31	-1.0	-51.41	292.12	2.61	-48.80
N#CC1(CC(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)CC1	REAL250004929373	0	32	-1.0	-55.77	297.74	2.91	-52.86
CCCC(OC)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929374	0	37	-1.0	-49.70	325.36	2.91	-46.79
CN1C=CC(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)=N1	REAL250004929375	0	31	-1.0	-58.46	291.25	1.39	-57.07
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929376	0	37	-1.0	-49.61	324.62	4.33	-45.28
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1=CN=CS1	REAL250004929377	0	27	-1.0	-49.64	273.60	0.79	-48.85
O=C(CCCC1CC1)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929378	0	37	-1.0	-47.60	324.38	4.44	-43.16
CC1CC1CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929379	0	34	-1.0	-48.22	302.13	3.54	-44.68
CN1C=C(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)N=N1	REAL250004929380	0	30	-1.0	-52.44	286.75	-0.08	-52.52
CN1C=NC=C1C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929381	0	31	-1.0	-52.19	286.54	3.24	-48.95
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929382	0	35	-1.0	-47.65	313.67	3.62	-44.03
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1(CCF)CC1	REAL250004929383	0	34	-1.0	-47.52	309.31	3.44	-44.08
CC(C)(C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1)C1CC1	REAL250004929384	0	37	-1.0	-49.78	313.73	3.78	-46.00
CC(C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1)C1CCC1	REAL250004929385	0	37	-1.0	-48.39	316.67	3.96	-44.43
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004929386	0	30	-1.0	-43.90	289.26	2.47	-41.43
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1CC12CC2	REAL250004929387	0	32	-1.0	-49.88	292.78	3.58	-46.30
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C(F)=C1CCC1	REAL250004929388	0	32	-1.0	-48.88	295.24	3.39	-45.49
CC1(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)CC1F	REAL250004929389	0	31	-1.0	-53.77	284.68	2.89	-50.88
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929390	0	37	-1.0	-47.69	315.39	3.44	-44.25
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1(F)CC1	REAL250004929391	0	28	-1.0	-46.79	267.00	2.17	-44.62
COC1(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)CC1	REAL250004929392	0	32	-1.0	-47.55	290.43	1.35	-46.20
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1CCC(=O)C1	REAL250004929393	0	33	-1.0	-45.67	296.84	2.30	-43.37
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1(CF)CCC1	REAL250004929394	0	34	-1.0	-51.43	300.40	3.52	-47.91
N#CCCCCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929395	0	34	-1.0	-47.98	313.62	3.39	-44.59
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1(CF)CC1	REAL250004929396	0	31	-1.0	-45.67	284.72	2.88	-42.79
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)[C@]12C[C@H]1COC2	REAL250004929397	0	33	-1.0	-51.07	296.61	1.32	-49.75
CCCC(C)(C)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929398	0	39	-1.0	-49.60	325.93	3.79	-45.81
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1CC2CC2C1	REAL250004929399	0	35	-1.0	-49.13	304.06	3.94	-45.19
CC1(C)CCC1C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929400	0	37	-1.0	-49.94	313.28	3.55	-46.39
CCCC=CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929401	0	34	-1.0	-49.67	305.95	3.48	-46.19
CC1=COC=C1C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929402	0	31	-1.0	-52.65	289.00	2.28	-50.37
COC1CC(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)C1	REAL250004929403	0	35	-1.0	-48.28	309.90	1.59	-46.69
CC(CF)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929404	0	30	-1.0	-43.02	276.11	2.10	-40.92
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)[C@@H]1COC(=O)N1	REAL250004929405	0	30	-1.0	-47.97	282.19	-2.08	-50.05
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)[C@H]1[C@@H]2COC[C@@H]21	REAL250004929406	0	33	-1.0	-48.80	295.83	1.47	-47.33
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)[C@H]1C[C@H]2C[C@H]2C1	REAL250004929407	0	35	-1.0	-49.04	304.24	3.95	-45.09
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1CC2(CC2)C1	REAL250004929408	0	35	-1.0	-48.87	308.86	4.00	-44.87
CC1=NOC=C1C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929409	0	30	-1.0	-46.79	283.94	1.65	-45.14
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)[C@H]1CCC(=O)O1	REAL250004929410	0	31	-1.0	-53.78	288.32	2.57	-51.21
CCOC(C)(C)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929411	0	37	-1.0	-52.63	318.08	2.67	-49.96
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1=CC=CN=N1	REAL250004929412	0	29	-1.0	-52.76	278.27	0.73	-52.03
COCC=CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929413	0	32	-1.0	-50.97	296.71	0.98	-49.99
CC1=CON=C1C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929414	0	30	-1.0	-53.41	283.11	1.52	-51.89
CN1N=NC(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)=N1	REAL250004929415	0	29	-1.0	-51.95	281.12	-0.69	-52.64
CC1=COC(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)=C1	REAL250004929416	0	31	-1.0	-52.17	291.77	2.32	-49.85
CC1=C(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)NC=N1	REAL250004929417	0	31	-1.0	-50.23	286.53	1.65	-48.58
CCCC(CC)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929418	0	39	-1.0	-47.64	325.79	4.66	-42.98
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929419	0	37	-1.0	-45.20	311.63	3.52	-41.68
O=C(COC1CC1)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929420	0	32	-1.0	-51.51	294.71	2.33	-49.18
CC1COC(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)C1	REAL250004929421	0	35	-1.0	-52.50	306.38	2.38	-50.12
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1(C2CC2)CC1	REAL250004929422	0	35	-1.0	-49.34	304.50	4.27	-45.07
C#CCSCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929423	0	30	-1.0	-50.19	300.08	3.17	-47.02
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1=NC=CC=N1	REAL250004929424	0	29	-1.0	-58.68	278.86	1.03	-57.65
O=C(CC1=CON=C1)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929425	0	30	-1.0	-47.14	284.77	1.71	-45.43
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)[C@]12C[C@H]1CCC2	REAL250004929426	0	35	-1.0	-51.57	305.72	3.91	-47.66
CC1(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)C=CCC1	REAL250004929427	0	35	-1.0	-49.45	305.22	3.64	-45.81
C=CC(CC)CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929428	0	37	-1.0	-46.27	319.65	3.85	-42.42
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1=CC=C(F)O1	REAL250004929429	0	28	-1.0	-45.72	276.30	1.74	-43.98
CC1(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)CC=CC1	REAL250004929430	0	35	-1.0	-48.74	304.93	3.62	-45.12
CNC(=O)CCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929431	0	34	-1.0	-48.44	309.39	-0.36	-48.80
CC1(CCC(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)CC1	REAL250004929432	0	37	-1.0	-47.87	319.23	4.02	-43.85
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1CCC1F	REAL250004929433	0	31	-1.0	-52.89	280.49	2.68	-50.21
COC1(CC(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)CC1	REAL250004929434	0	35	-1.0	-50.34	311.26	1.62	-48.72
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)[C@@H]1C[C@H]1CF	REAL250004929435	0	31	-1.0	-50.04	288.31	2.92	-47.12
CC(C)(CF)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929436	0	33	-1.0	-43.55	295.20	2.62	-40.93
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1CC=CCO1	REAL250004929437	0	33	-1.0	-51.79	295.88	2.47	-49.32
O=C(CC1CC(F)C1)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929438	0	34	-1.0	-50.47	304.29	3.48	-46.99
C=C(C)CCCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929439	0	37	-1.0	-47.66	327.19	4.10	-43.56
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929440	0	29	-1.0	-43.97	281.33	2.54	-41.43
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929441	0	29	-1.0	-56.57	277.24	2.37	-54.20
C=C(C)CCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929442	0	34	-1.0	-47.31	305.70	3.32	-43.99
CCC(C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1)C(C)C	REAL250004929443	0	39	-1.0	-47.97	320.01	4.23	-43.74
CC(=CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1)C(C)C	REAL250004929444	0	37	-1.0	-49.20	317.33	3.83	-45.37
CC(C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1)=C1CC1	REAL250004929445	0	32	-1.0	-51.43	294.65	3.67	-47.76
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1CC(F)C1	REAL250004929446	0	31	-1.0	-45.80	283.16	2.71	-43.09
CCC(F)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929447	0	30	-1.0	-46.81	277.74	2.14	-44.67
CC1CC(C)(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)C1	REAL250004929448	0	37	-1.0	-50.27	310.54	3.59	-46.68
CC1=C(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)CCO1	REAL250004929449	0	33	-1.0	-49.27	294.43	1.97	-47.30
NC(=O)CCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929450	0	31	-1.0	-48.06	287.45	-1.84	-49.90
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1CC1F	REAL250004929451	0	28	-1.0	-44.42	267.09	2.21	-42.21
O=C(CN1N=CN=N1)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929452	0	29	-1.0	-49.76	280.10	0.49	-49.27
CC(C)=CCCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929453	0	37	-1.0	-47.67	323.31	4.09	-43.58
O=C(C=CC1CC1)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929454	0	32	-1.0	-50.18	295.34	3.52	-46.66
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C(F)CC1CC1	REAL250004929455	0	34	-1.0	-46.88	309.33	3.69	-43.19
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1COC(=O)N1	REAL250004929456	0	30	-1.0	-47.84	282.20	-2.07	-49.91
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)[C@H]1COC(=O)N1	REAL250004929457	0	30	-1.0	-47.95	282.22	-2.08	-50.03
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929458	0	35	-1.0	-51.41	311.13	4.23	-47.18
O=C(CCOC1CC1)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929459	0	35	-1.0	-45.81	315.67	2.14	-43.67
CC1(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)CC(F)C1	REAL250004929460	0	34	-1.0	-55.04	299.91	3.21	-51.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2(C)C)C=C1	REAL250004972695	0	40	0.0	-69.86	323.75	1.32	-68.54
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)CCC[NH2+]1	REAL250004972696	0	40	0.0	-45.99	322.74	2.80	-43.19
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)C1	REAL250004972697	0	37	0.0	-61.77	313.12	1.84	-59.93
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC(C[NH3+])=C2)C=C1	REAL250004972698	0	34	0.0	-78.91	308.00	0.03	-78.88
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC(CN)=C2)C=C1	REAL250004972698	1	33	-1.0	-54.46	304.53	-0.37	-54.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(N)C=NN2C)C=C1	REAL250004972699	0	33	-1.0	-50.00	295.17	0.13	-49.87
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972700	0	37	0.0	-71.13	313.45	-0.30	-71.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)C=C1	REAL250004972701	0	37	0.0	-62.63	313.88	0.95	-61.68
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C[NH3+])(C2)C3)C=C1	REAL250004972702	0	38	0.0	-84.61	324.15	1.41	-83.20
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972703	0	40	0.0	-58.27	328.04	2.33	-55.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)C=C1	REAL250004972704	0	37	0.0	-72.82	313.30	0.86	-71.96
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCOC2C[NH3+])C=C1	REAL250004972705	0	38	0.0	-52.36	315.67	-1.13	-53.49
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])C=C1	REAL250004972706	0	37	0.0	-40.79	303.87	0.91	-39.88
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)C=C1	REAL250004972707	0	40	0.0	-70.39	327.45	1.31	-69.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[C@H]2[NH3+])C=C1	REAL250004972708	0	40	0.0	-49.02	316.57	1.37	-47.65
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@@H]([NH3+])C2)C=C1	REAL250004972709	0	40	0.0	-60.08	320.92	1.12	-58.96
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[C@H]2[NH3+])C=C1	REAL250004972710	0	40	0.0	-70.93	328.30	1.40	-69.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC[NH2+][C@H](C)C2)C=C1	REAL250004972711	0	40	0.0	-64.94	327.84	2.37	-62.57
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])C=C1	REAL250004972712	0	34	0.0	-59.49	292.13	0.30	-59.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2C[NH3+])C=C1	REAL250004972713	0	38	0.0	-63.56	314.61	0.38	-63.18
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)C=C1	REAL250004972714	0	35	0.0	-46.07	293.84	1.54	-44.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])C=C1	REAL250004972715	0	35	0.0	-46.15	294.96	0.13	-46.02
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]CC2CC2)C=C1	REAL250004972716	0	40	0.0	-54.95	340.86	3.15	-51.80
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(CN)OC=N2)C=C1	REAL250004972717	0	32	-1.0	-58.24	295.15	-3.88	-62.12
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=N2)C=C1	REAL250004972717	1	33	0.0	-59.09	298.61	-3.49	-62.58
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)C=C1	REAL250004972718	0	35	0.0	-45.19	292.49	1.38	-43.81
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]2C[NH2+]C[C@H]2C)C=C1	REAL250004972719	0	40	0.0	-55.83	328.32	2.24	-53.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2[C@@H]3C[NH2+]CC[C@H]23)C=C1	REAL250004972720	0	38	0.0	-73.11	315.13	2.46	-70.65
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3CC[C@@H]2[NH2+]3)C=C1	REAL250004972721	0	38	0.0	-60.57	306.90	1.81	-58.76
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC[NH2+]3)C=C1	REAL250004972722	0	38	0.0	-46.72	313.70	2.47	-44.25
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)C=C1	REAL250004972723	0	34	0.0	-43.25	287.92	1.08	-42.17
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)C=C1	REAL250004972724	0	37	0.0	-67.35	306.82	1.66	-65.69
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=C2)C=C1	REAL250004972725	0	33	-1.0	-56.78	299.05	1.79	-54.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=C2)C=C1	REAL250004972726	0	33	-1.0	-57.44	298.91	1.80	-55.64
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])C=C1	REAL250004972727	0	33	0.0	-67.99	287.24	-0.34	-68.33
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)C=C1	REAL250004972728	0	37	0.0	-61.47	306.71	1.65	-59.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C(C)C)C=C1	REAL250004972729	0	35	-1.0	-47.54	298.74	0.28	-47.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)C=C1	REAL250004972729	1	36	0.0	-46.78	298.56	0.24	-46.54
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)CC(C)C)C=C1	REAL250004972730	0	38	-1.0	-48.07	321.32	0.62	-47.45
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)C=C1	REAL250004972730	1	39	0.0	-45.92	322.40	0.91	-45.01
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])C=C1	REAL250004972731	0	36	0.0	-73.43	308.74	0.45	-72.98
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)CC(N)=O)C=C1	REAL250004972732	0	33	-1.0	-50.53	298.40	-4.55	-55.08
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972733	0	32	-1.0	-47.64	282.62	-0.66	-48.30
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972733	1	33	0.0	-46.06	283.77	-0.35	-46.41
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2N)C=C1	REAL250004972734	0	33	-1.0	-53.09	294.25	2.14	-50.95
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972735	0	42	0.0	-44.01	339.22	2.95	-41.06
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCCCC[NH3+])C=C1	REAL250004972736	0	42	0.0	-77.76	351.73	2.01	-75.75
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C)C=C1	REAL250004972737	0	38	-1.0	-51.50	311.30	0.75	-50.75
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CCCC2)C=C1	REAL250004972738	0	36	-1.0	-50.09	303.73	0.52	-49.57
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)C=C1	REAL250004972738	1	37	0.0	-51.12	307.65	0.73	-50.39
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])C=C1	REAL250004972739	0	39	0.0	-75.42	330.24	1.23	-74.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CC2)C=C1	REAL250004972740	0	30	-1.0	-49.15	271.64	-0.56	-49.71
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC[NH2+]CC2)C=C1	REAL250004972741	0	40	0.0	-65.77	324.51	2.40	-63.37
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972742	0	33	0.0	-57.20	287.48	0.74	-56.46
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)C=C1	REAL250004972743	0	35	0.0	-43.91	297.94	1.73	-42.18
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(N)C2CC2)C=C1	REAL250004972744	0	36	-1.0	-49.43	307.43	0.92	-48.51
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)C=C1	REAL250004972744	1	37	0.0	-48.57	308.33	1.21	-47.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])C=C1	REAL250004972745	0	33	0.0	-44.86	282.89	-0.27	-45.13
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972746	0	38	-1.0	-52.40	318.08	0.61	-51.79
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972746	1	39	0.0	-47.26	320.43	0.98	-46.28
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)C=C1	REAL250004972747	0	34	0.0	-56.63	287.95	0.89	-55.74
CC1=CC=C(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])C=C1	REAL250004972748	0	34	0.0	-67.83	303.16	-3.27	-71.10
CC1=CC=C(S(=O)(=O)[N-]C(=O)CNC(=O)CN)C=C1	REAL250004972748	1	33	-1.0	-48.23	299.86	-3.68	-51.91
CC1=CC=C(S(=O)(=O)[N-]C(=O)CN2CC[NH2+]CC2)C=C1	REAL250004972749	0	39	0.0	-65.17	320.26	-0.45	-65.62
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)C=C1	REAL250004972750	0	37	0.0	-43.07	319.29	2.60	-40.47
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC([NH3+])CC2)C=C1	REAL250004972751	0	40	0.0	-62.04	320.92	1.15	-60.89
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)C=C1	REAL250004972752	0	37	0.0	-53.81	319.15	2.31	-51.50
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)C=C1	REAL250004972753	0	36	0.0	-41.15	304.78	1.55	-39.60
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)C=C1	REAL250004972754	0	39	0.0	-53.88	326.33	2.12	-51.76
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)C=C1	REAL250004972755	0	34	0.0	-41.06	297.60	1.76	-39.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)C=C1	REAL250004972756	0	37	0.0	-42.13	307.29	1.84	-40.29
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972757	0	33	0.0	-43.52	282.83	0.70	-42.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C)C=C1	REAL250004972758	0	35	-1.0	-48.40	297.87	-0.03	-48.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)C=C1	REAL250004972758	1	36	0.0	-46.74	298.97	0.26	-46.48
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)C=C1	REAL250004972759	0	34	0.0	-43.32	287.91	1.08	-42.24
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)C=C1	REAL250004972760	0	37	0.0	-42.14	307.28	1.84	-40.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C)C=C1	REAL250004972761	0	35	-1.0	-50.88	296.77	0.26	-50.62
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)C=C1	REAL250004972761	1	36	0.0	-46.82	298.58	0.25	-46.57
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972762	0	38	-1.0	-50.92	314.78	0.90	-50.02
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972762	1	39	0.0	-46.49	317.89	1.22	-45.27
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)C=C1	REAL250004972763	0	35	0.0	-72.22	300.74	1.71	-70.51
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)C=C1	REAL250004972764	0	37	0.0	-42.12	308.15	1.92	-40.20
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)C=C1	REAL250004972765	0	35	0.0	-64.26	298.89	0.47	-63.79
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CNCCO2)C=C1	REAL250004972765	1	34	-1.0	-53.30	295.73	-0.89	-54.19
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972766	0	33	0.0	-43.06	287.61	1.05	-42.01
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)C=C1	REAL250004972767	0	34	0.0	-67.86	292.06	0.08	-67.78
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972768	0	35	-1.0	-47.82	304.12	0.12	-47.70
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972768	1	36	0.0	-46.50	305.26	0.41	-46.09
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CSCN2)C=C1	REAL250004972769	0	31	-1.0	-49.25	287.15	-0.28	-49.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)C=C1	REAL250004972769	1	32	0.0	-40.43	287.74	0.92	-39.51
COCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972770	0	36	-1.0	-48.59	316.29	-1.60	-50.19
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972770	1	37	0.0	-48.67	317.43	-1.29	-49.96
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972771	0	33	0.0	-43.51	282.81	0.71	-42.80
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972772	0	38	-1.0	-47.77	325.62	0.90	-46.87
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972772	1	39	0.0	-46.42	326.75	1.20	-45.22
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]C2)C=C1	REAL250004972773	0	40	0.0	-68.06	324.48	2.38	-65.68
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])C=C1	REAL250004972774	0	33	0.0	-63.12	283.13	-0.45	-63.57
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]CC2)C=C1	REAL250004972775	0	40	0.0	-56.20	320.55	2.06	-54.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]C2)C=C1	REAL250004972776	0	40	0.0	-46.62	320.54	2.29	-44.33
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)C=C1	REAL250004972777	0	37	0.0	-57.83	307.38	1.39	-56.44
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)CC[NH2+]C1	REAL250004972778	0	40	0.0	-51.62	321.97	2.65	-48.97
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C=C1	REAL250004972779	0	33	0.0	-44.89	282.92	-0.27	-45.16
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C=C1	REAL250004972780	0	33	0.0	-44.88	282.89	-0.27	-45.15
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]([NH3+])CC2)C=C1	REAL250004972781	0	40	0.0	-78.92	327.45	1.32	-77.60
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])CC2)C=C1	REAL250004972782	0	40	0.0	-62.07	320.92	1.15	-60.92
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)C=C1	REAL250004972783	0	39	0.0	-43.87	318.00	1.03	-42.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(N)N=C2)C=C1	REAL250004972784	0	32	-1.0	-53.98	293.89	0.87	-53.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CCC2)C=C1	REAL250004972785	0	33	-1.0	-49.43	287.54	-0.09	-49.52
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)C=C1	REAL250004972785	1	34	0.0	-50.09	289.49	0.19	-49.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COCCN2)C=C1	REAL250004972786	0	34	-1.0	-49.08	295.00	-1.86	-50.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)C=C1	REAL250004972787	0	37	0.0	-45.69	307.25	1.65	-44.04
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2COCC[NH2+]2)C=C1	REAL250004972788	0	38	0.0	-42.26	315.87	0.27	-41.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2COCCN2)C=C1	REAL250004972788	1	37	-1.0	-49.40	312.81	-1.02	-50.42
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2COCCN2)C=C1	REAL250004972789	0	34	-1.0	-49.07	295.00	-1.86	-50.93
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=C(N)S2)C=C1	REAL250004972790	0	29	-1.0	-54.21	285.34	-0.06	-54.27
CC1=CC=C(S(=O)(=O)[N-]C(=O)COCC[NH3+])C=C1	REAL250004972791	0	34	0.0	-63.93	299.54	-0.66	-64.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])C=C1	REAL250004972792	0	39	0.0	-64.38	321.69	0.86	-63.52
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])C=C1	REAL250004972793	0	36	0.0	-66.31	305.21	0.39	-65.92
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCCC[NH2+]2)C=C1	REAL250004972794	0	40	0.0	-40.74	318.53	2.42	-38.32
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])C=C1	REAL250004972795	0	36	0.0	-42.94	298.10	0.34	-42.60
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])O2)C=C1	REAL250004972796	0	34	0.0	-81.40	307.70	0.04	-81.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(CN)O2)C=C1	REAL250004972796	1	33	-1.0	-54.59	304.23	-0.36	-54.95
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CCC(CC2)[NH2+]3)C=C1	REAL250004972797	0	38	0.0	-46.14	313.35	1.82	-44.32
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)C=C1	REAL250004972798	0	34	0.0	-57.21	294.06	0.91	-56.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCN2C)C=C1	REAL250004972799	0	39	0.0	-62.04	319.81	-0.76	-62.80
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972800	0	32	-1.0	-47.66	282.63	-0.66	-48.32
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972800	1	33	0.0	-46.07	283.77	-0.35	-46.42
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)C=C1	REAL250004972801	0	37	0.0	-42.87	308.64	1.48	-41.39
COCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972802	0	33	-1.0	-48.78	295.08	-2.36	-51.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CC3)C=C1	REAL250004972803	0	38	0.0	-61.75	318.79	2.03	-59.72
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)CC(F)F)C=C1	REAL250004972804	0	32	-1.0	-49.08	291.43	-0.30	-49.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])C=C1	REAL250004972805	0	39	0.0	-70.92	312.19	0.89	-70.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]C3)C=C1	REAL250004972806	0	38	0.0	-71.14	320.75	2.18	-68.96
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)C=C1	REAL250004972807	0	34	0.0	-51.03	291.07	0.57	-50.46
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972808	0	34	0.0	-63.39	298.08	-0.93	-64.32
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972809	0	32	0.0	-44.94	293.36	1.54	-43.40
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972809	1	31	-1.0	-50.94	290.38	0.16	-50.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(N)=NN2C)C=C1	REAL250004972810	0	33	-1.0	-49.41	299.22	0.73	-48.68
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN(C)C(N)=C2)C=C1	REAL250004972811	0	33	-1.0	-61.12	302.42	0.21	-60.91
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C)C=C1	REAL250004972812	0	41	0.0	-62.47	338.62	0.61	-61.86
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972813	0	41	-1.0	-48.06	339.55	1.27	-46.79
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972813	1	42	0.0	-45.87	340.64	1.57	-44.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)C=C1	REAL250004972814	0	39	0.0	-42.43	326.90	2.48	-39.95
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)CCC1	REAL250004972815	0	37	0.0	-48.57	306.99	1.89	-46.68
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972816	0	36	0.0	-41.75	304.49	1.54	-40.21
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972817	0	39	0.0	-41.44	325.99	2.30	-39.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)C=C1	REAL250004972818	0	37	0.0	-39.76	316.24	2.26	-37.50
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2C[NH2+]CCO2)C=C1	REAL250004972819	0	38	0.0	-71.32	318.78	1.00	-70.32
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2C)C=C1	REAL250004972820	0	40	0.0	-45.34	316.95	2.47	-42.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)C=C1	REAL250004972821	0	37	0.0	-66.33	308.25	1.69	-64.64
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)C=C1	REAL250004972822	0	35	0.0	-64.27	298.91	0.47	-63.80
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CNCCO2)C=C1	REAL250004972822	1	34	-1.0	-53.38	295.72	-0.89	-54.27
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=N2)C=C1	REAL250004972823	0	32	-1.0	-59.13	294.95	0.77	-58.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)C=C1	REAL250004972824	0	37	0.0	-46.43	307.72	0.84	-45.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]CCO2)C=C1	REAL250004972825	0	38	0.0	-47.96	312.90	0.12	-47.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CNCCO2)C=C1	REAL250004972825	1	37	-1.0	-49.29	309.83	-1.24	-50.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)CC2CC2)C=C1	REAL250004972826	0	36	-1.0	-50.98	313.73	0.83	-50.15
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)C=C1	REAL250004972826	1	37	0.0	-45.14	316.87	1.15	-43.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CC[NH2+]C2)C=C1	REAL250004972827	0	40	0.0	-67.69	330.71	2.39	-65.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=C(N)C=N2)C=C1	REAL250004972828	0	31	-1.0	-57.05	289.65	-1.09	-58.14
C=CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972829	0	39	-1.0	-50.86	336.48	1.43	-49.43
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972829	1	40	0.0	-46.23	339.57	1.76	-44.47
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)C=C1	REAL250004972830	0	35	0.0	-64.27	298.90	0.47	-63.80
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CNCCO2)C=C1	REAL250004972830	1	34	-1.0	-53.28	295.72	-0.89	-54.17
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C)C=C1	REAL250004972831	0	42	0.0	-42.47	331.41	1.52	-40.95
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCC2)C=C1	REAL250004972832	0	40	0.0	-52.95	321.62	2.10	-50.85
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C2CCC2)C=C1	REAL250004972833	0	36	-1.0	-48.53	309.98	0.58	-47.95
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)C=C1	REAL250004972833	1	37	0.0	-49.37	305.49	1.08	-48.29
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972834	0	36	0.0	-58.15	304.88	1.43	-56.72
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972835	0	36	0.0	-43.20	301.62	1.42	-41.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)C=C1	REAL250004972836	0	34	0.0	-66.61	291.50	0.05	-66.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCCC[NH2+]2)C=C1	REAL250004972837	0	40	0.0	-47.88	319.58	2.46	-45.42
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])C=C1	REAL250004972838	0	36	0.0	-64.41	299.42	0.16	-64.25
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=N2)C=C1	REAL250004972839	0	32	-1.0	-60.70	294.82	-0.09	-60.79
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]CC2)C=C1	REAL250004972840	0	40	0.0	-70.95	318.16	2.11	-68.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)CC[NH2+]2)C=C1	REAL250004972841	0	40	0.0	-42.45	328.11	2.45	-40.00
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC[NH2+]C2)C=C1	REAL250004972842	0	40	0.0	-58.22	317.42	2.36	-55.86
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972843	0	39	0.0	-68.33	330.48	2.33	-66.00
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)CCC(C)C)C=C1	REAL250004972844	0	41	-1.0	-51.12	341.23	1.38	-49.74
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C)C=C1	REAL250004972844	1	42	0.0	-46.67	344.32	1.71	-44.96
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC2C[NH3+])C=C1	REAL250004972845	0	40	0.0	-57.46	323.53	1.19	-56.27
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C)C=C1	REAL250004972846	0	42	0.0	-42.43	331.40	1.53	-40.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CSCN2)C=C1	REAL250004972847	0	31	-1.0	-48.66	287.34	-0.45	-49.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)C=C1	REAL250004972847	1	32	0.0	-42.23	289.70	0.89	-41.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)C=C1	REAL250004972848	0	37	0.0	-45.35	303.95	1.71	-43.64
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O)C=C1	REAL250004972849	0	33	-1.0	-52.08	295.94	-4.52	-56.60
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CCC(C)C2)C=C1	REAL250004972850	0	39	-1.0	-50.43	324.36	1.16	-49.27
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC(C)C2)C=C1	REAL250004972850	1	40	0.0	-51.18	327.48	1.40	-49.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C2CCOC2)C=C1	REAL250004972851	0	37	-1.0	-46.51	314.45	-1.13	-47.64
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCOC2)C=C1	REAL250004972851	1	38	0.0	-47.01	318.48	-0.94	-47.95
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972852	0	42	0.0	-43.77	336.01	1.67	-42.10
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])C=C1	REAL250004972853	0	35	0.0	-40.86	295.00	-1.71	-42.57
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C3NCCOC32)C=C1	REAL250004972854	0	35	-1.0	-51.76	295.49	-1.16	-52.92
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C3[NH2+]CCOC32)C=C1	REAL250004972854	1	36	0.0	-60.62	306.17	-0.06	-60.68
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972855	0	37	0.0	-42.73	315.79	-1.15	-43.88
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C3CCC[NH2+]C32)C=C1	REAL250004972856	0	38	0.0	-59.94	315.58	2.40	-57.54
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C2CC2)C=C1	REAL250004972857	0	33	-1.0	-48.65	293.52	0.06	-48.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)C=C1	REAL250004972857	1	34	0.0	-46.55	294.46	0.53	-46.02
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CCCC2C)C=C1	REAL250004972858	0	39	-1.0	-53.43	319.74	1.02	-52.41
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2C)C=C1	REAL250004972858	1	40	0.0	-51.97	321.82	1.35	-50.62
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]2(C)C[NH2+]C[C@H]2C)C=C1	REAL250004972859	0	40	0.0	-60.58	323.37	1.84	-58.74
COC1CC(N)(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)C1	REAL250004972860	0	37	-1.0	-54.48	319.58	-1.09	-55.57
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)C1	REAL250004972860	1	38	0.0	-55.91	319.27	0.57	-55.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])CCO2)C=C1	REAL250004972861	0	38	0.0	-63.66	312.25	-0.13	-63.79
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])C=C1	REAL250004972862	0	36	0.0	-69.81	304.42	0.17	-69.64
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC[C@H]2CCC[NH2+]2)C=C1	REAL250004972863	0	40	0.0	-61.40	331.18	2.66	-58.74
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972864	0	33	0.0	-43.58	282.83	0.71	-42.87
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)CC1	REAL250004972865	0	34	0.0	-48.73	293.54	1.63	-47.10
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972866	0	38	-1.0	-47.73	325.63	0.90	-46.83
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972866	1	39	0.0	-46.44	326.75	1.20	-45.24
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=NC(N)=C2)C=C1	REAL250004972867	0	32	-1.0	-52.33	294.27	0.89	-51.44
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@]2(N)CC[C@H](O)C2)C=C1	REAL250004972868	0	37	-1.0	-52.22	313.55	-2.89	-55.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@]2([NH3+])CC[C@H](O)C2)C=C1	REAL250004972868	1	38	0.0	-49.78	316.80	-2.63	-52.41
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C2(C)CC2)C=C1	REAL250004972869	0	36	-1.0	-47.86	305.52	0.99	-46.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23COC(C[NH2+]2)C3)C=C1	REAL250004972870	0	36	0.0	-45.68	305.25	-0.51	-46.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23COC(CN2)C3)C=C1	REAL250004972870	1	35	-1.0	-50.31	301.89	-1.73	-52.04
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)C=C1	REAL250004972871	0	37	0.0	-70.97	309.20	0.67	-70.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)C=C1	REAL250004972872	0	32	0.0	-66.62	282.95	0.79	-65.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)C=C1	REAL250004972873	0	35	0.0	-65.55	298.15	1.70	-63.85
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972874	0	33	-1.0	-47.41	295.90	-0.14	-47.55
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972874	1	34	0.0	-46.13	296.99	0.19	-45.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)C=C1	REAL250004972875	0	33	-1.0	-53.79	287.92	-3.67	-57.46
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)C=C1	REAL250004972876	0	33	-1.0	-53.79	287.92	-3.67	-57.46
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)C=C1	REAL250004972877	0	37	0.0	-59.58	306.85	1.62	-57.96
CC1=CC=C(S(=O)(=O)[N-]C(=O)CO[C@@H]2CC[NH2+]C2)C=C1	REAL250004972878	0	38	0.0	-70.59	324.29	1.41	-69.18
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=C2)C=C1	REAL250004972879	0	34	0.0	-54.68	304.11	-0.02	-54.70
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(CN)OC=C2)C=C1	REAL250004972879	1	33	-1.0	-52.06	300.64	-0.43	-52.49
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC(C)C2)C=C1	REAL250004972880	0	40	0.0	-49.03	321.38	2.20	-46.83
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)C1	REAL250004972881	0	37	-1.0	-49.69	320.08	-0.95	-50.64
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)C1	REAL250004972881	1	38	0.0	-47.86	322.50	-0.88	-48.74
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+][C@@H]2C)C=C1	REAL250004972882	0	40	0.0	-45.34	316.98	2.47	-42.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@H](C)C2)C=C1	REAL250004972883	0	40	0.0	-61.73	327.54	2.23	-59.50
CC1=CC=C(S(=O)(=O)[N-]C(=O)CSCC[NH3+])C=C1	REAL250004972884	0	34	0.0	-76.21	310.27	0.24	-75.97
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)C=C1	REAL250004972885	0	37	0.0	-43.10	312.84	1.27	-41.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)C=C1	REAL250004972886	0	37	0.0	-43.10	312.83	1.27	-41.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C)[NH2+]C2)C=C1	REAL250004972887	0	40	0.0	-44.98	321.62	2.50	-42.48
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=CO2)C=C1	REAL250004972888	0	34	0.0	-52.19	302.46	-0.09	-52.28
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(C)C[NH2+]2)C=C1	REAL250004972889	0	40	0.0	-46.91	320.60	2.25	-44.66
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(N)C(C)C)C=C1	REAL250004972890	0	38	-1.0	-49.24	312.26	0.55	-48.69
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)C=C1	REAL250004972890	1	39	0.0	-47.49	313.14	0.82	-46.67
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C)C[NH2+]2)C=C1	REAL250004972891	0	40	0.0	-46.90	320.57	2.25	-44.65
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])C=C1	REAL250004972892	0	37	0.0	-69.04	320.49	-0.95	-69.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CC3)C=C1	REAL250004972893	0	38	0.0	-45.05	316.71	2.49	-42.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)CN2C=C(N)C=N2)C=C1	REAL250004972894	0	33	-1.0	-56.26	302.16	-0.19	-56.45
CC1=CC=C(S(=O)(=O)[N-]C(=O)CO[C@H]2CC[NH2+]C2)C=C1	REAL250004972895	0	38	0.0	-70.14	324.23	1.45	-68.69
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])C=C1	REAL250004972896	0	37	0.0	-67.95	316.18	0.87	-67.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC[C@H]2C[C@@H]([NH3+])C2)C=C1	REAL250004972897	0	40	0.0	-74.57	335.02	1.64	-72.93
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)C=C1	REAL250004972898	0	37	0.0	-71.58	312.88	0.78	-70.80
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)C=C1	REAL250004972899	0	37	0.0	-56.09	309.91	0.66	-55.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H](C)[NH2+]2)C=C1	REAL250004972900	0	40	0.0	-39.32	327.82	2.62	-36.70
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972901	0	39	0.0	-65.20	323.66	1.21	-63.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)C=C1	REAL250004972902	0	37	0.0	-65.22	314.15	1.11	-64.11
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972903	0	36	0.0	-54.89	309.17	1.59	-53.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)C=C1	REAL250004972904	0	40	0.0	-70.39	327.45	1.31	-69.08
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972905	0	36	-1.0	-53.78	311.15	-1.51	-55.29
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C2CC[NH2+]C2)C=C1	REAL250004972906	0	40	0.0	-67.61	327.28	2.14	-65.47
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC(C)(C)C[NH2+]2)C=C1	REAL250004972907	0	40	0.0	-42.42	329.23	2.19	-40.23
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C[NH2+]2)C=C1	REAL250004972908	0	40	0.0	-43.26	329.10	2.12	-41.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCO2)C=C1	REAL250004972909	0	38	0.0	-49.56	316.97	-0.57	-50.13
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CC=CC2)C=C1	REAL250004972910	0	34	-1.0	-49.63	296.27	0.40	-49.23
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)C=C1	REAL250004972910	1	35	0.0	-49.42	299.72	0.66	-48.76
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])C=C1	REAL250004972911	0	33	0.0	-68.10	293.71	-0.30	-68.40
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C)C=C1	REAL250004972912	0	42	0.0	-71.29	335.96	1.79	-69.50
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C2CCCC2)C=C1	REAL250004972913	0	39	-1.0	-48.57	325.57	1.32	-47.25
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCCC2)C=C1	REAL250004972913	1	40	0.0	-47.25	324.89	1.82	-45.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2N)C=C1	REAL250004972914	0	33	-1.0	-60.58	300.20	-0.36	-60.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]2(C)CC[C@@H]([NH3+])C2)C=C1	REAL250004972915	0	40	0.0	-66.37	327.38	1.18	-65.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC(C)(C)C[NH2+]2)C=C1	REAL250004972916	0	40	0.0	-43.40	329.13	2.10	-41.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CO[C@H](C[NH3+])C2)C=C1	REAL250004972917	0	38	0.0	-70.60	321.13	-0.95	-71.55
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972918	0	37	0.0	-54.48	321.96	2.15	-52.33
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]C2)C=C1	REAL250004972919	0	40	0.0	-68.06	324.49	2.37	-65.69
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)CC(C)(C)C)C=C1	REAL250004972920	0	41	-1.0	-52.45	330.80	1.34	-51.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C)C=C1	REAL250004972920	1	42	0.0	-44.32	333.12	1.67	-42.65
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]([NH3+])C2)C=C1	REAL250004972921	0	40	0.0	-70.41	327.44	1.31	-69.10
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)ON)C=C1	REAL250004972922	0	30	-1.0	-53.26	274.75	-0.02	-53.28
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NOC(CN)=C2)C=C1	REAL250004972923	0	32	-1.0	-55.58	298.71	-1.13	-56.71
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NOC(C[NH3+])=C2)C=C1	REAL250004972923	1	33	0.0	-85.20	302.18	-0.73	-85.93
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])C=C1	REAL250004972924	0	37	0.0	-62.65	309.94	0.62	-62.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)C=C1	REAL250004972925	0	35	0.0	-69.70	304.35	0.78	-68.92
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)C=C1	REAL250004972926	0	30	-1.0	-53.27	274.73	-0.02	-53.29
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCON)C=C1	REAL250004972927	0	33	-1.0	-51.99	296.98	-0.30	-52.29
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C)C=C1	REAL250004972928	0	42	0.0	-44.12	340.00	1.81	-42.31
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@@H](C)O2)C=C1	REAL250004972929	0	38	0.0	-48.95	313.18	1.02	-47.93
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CNC[C@@H](C)O2)C=C1	REAL250004972929	1	37	-1.0	-48.78	310.10	-0.32	-49.10
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=NN2)C=C1	REAL250004972930	0	34	0.0	-70.32	306.43	-1.85	-72.17
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NNC(C[NH3+])=C2)C=C1	REAL250004972930	1	34	0.0	-87.54	306.33	-1.83	-89.37
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(CN)=NN2)C=C1	REAL250004972930	1	33	-1.0	-49.15	302.97	-2.25	-51.40
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCCC[NH2+]2)C=C1	REAL250004972931	0	40	0.0	-40.13	324.79	2.67	-37.46
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972932	0	33	-1.0	-46.75	295.59	-2.43	-49.18
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)C=C1	REAL250004972933	0	39	0.0	-43.80	318.00	1.03	-42.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)C=C1	REAL250004972934	0	39	0.0	-43.80	318.00	1.03	-42.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCCC[NH2+]2)C=C1	REAL250004972935	0	40	0.0	-40.11	324.79	2.67	-37.44
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)C[NH2+]3)C=C1	REAL250004972936	0	38	0.0	-47.35	320.20	1.83	-45.52
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C)C=C1	REAL250004972937	0	42	0.0	-45.52	339.87	1.66	-43.86
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[NH2+]C2)C=C1	REAL250004972938	0	40	0.0	-52.58	324.43	2.37	-50.21
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)ON)C=C1	REAL250004972939	0	33	-1.0	-53.72	290.89	0.72	-53.00
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@]2(C)C[NH2+]C3)C=C1	REAL250004972940	0	38	0.0	-63.76	318.90	2.12	-61.64
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCOC[C@H]2[NH3+])C=C1	REAL250004972941	0	38	0.0	-46.62	307.77	-0.92	-47.54
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972942	0	36	0.0	-43.93	301.34	0.53	-43.40
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972943	0	36	0.0	-43.94	301.34	0.53	-43.41
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])C=C1	REAL250004972944	0	37	0.0	-52.89	308.83	0.63	-52.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC([NH3+])(C2)CO3)C=C1	REAL250004972945	0	36	0.0	-76.65	310.59	-1.55	-78.20
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)C=C1	REAL250004972946	0	29	-1.0	-44.31	268.49	-1.34	-45.65
CCOCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972947	0	36	-1.0	-48.85	316.93	-1.39	-50.24
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972948	0	35	-1.0	-47.79	304.12	0.12	-47.67
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972948	1	36	0.0	-46.50	305.25	0.41	-46.09
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C)CC[NH2+]C2)C=C1	REAL250004972949	0	40	0.0	-56.73	322.86	2.03	-54.70
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+])C=C1	REAL250004972950	0	36	0.0	-69.47	305.34	0.31	-69.16
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)C=C1	REAL250004972951	0	37	0.0	-47.12	308.19	0.98	-46.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=C1	REAL250004972952	0	31	0.0	-64.80	276.11	-0.38	-65.18
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC=C[C@H]([NH3+])C2)C=C1	REAL250004972953	0	38	0.0	-59.51	314.76	0.99	-58.52
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[NH2+]C[C@H]32)C=C1	REAL250004972954	0	38	0.0	-69.71	313.82	2.03	-67.68
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COC(C[NH3+])C2)C=C1	REAL250004972955	0	38	0.0	-69.23	320.01	-0.98	-70.21
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]CCC2)C=C1	REAL250004972956	0	38	0.0	-71.00	313.01	2.35	-68.65
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)C=C1	REAL250004972957	0	37	0.0	-68.05	311.32	0.60	-67.45
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC23CC([NH3+])C3)C=C1	REAL250004972958	0	38	0.0	-71.29	321.09	1.52	-69.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2(C)C)C=C1	REAL250004972959	0	40	0.0	-56.46	323.58	2.02	-54.44
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(CC[NH3+])CCC2)C=C1	REAL250004972960	0	40	0.0	-65.61	329.50	1.18	-64.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC=CC2)C=C1	REAL250004972961	0	38	0.0	-51.54	314.10	1.99	-49.55
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CC3)C=C1	REAL250004972962	0	38	0.0	-57.52	318.25	2.10	-55.42
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)C=C1	REAL250004972963	0	35	0.0	-77.75	303.11	0.80	-76.95
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)C=C1	REAL250004972964	0	35	0.0	-60.25	298.33	1.50	-58.75
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2NCCO[C@H]2C)C=C1	REAL250004972965	0	37	-1.0	-49.32	312.78	-0.79	-50.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]CCO[C@H]2C)C=C1	REAL250004972965	1	38	0.0	-41.05	315.25	0.48	-40.57
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[NH2+][C@@H]3CC[C@H]2C3)C=C1	REAL250004972966	0	38	0.0	-42.94	310.73	2.13	-40.81
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)C=C1	REAL250004972967	0	37	0.0	-55.47	309.01	1.59	-53.88
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2[N+](=O)[O-])CC1	REAL250004972968	0	33	0.0	-54.78	295.12	1.18	-53.60
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004972969	0	33	0.0	-65.24	291.82	1.33	-63.91
O=C([N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-])C1CCC[NH2+]1	REAL250004972970	0	33	0.0	-47.94	287.59	2.11	-45.83
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004972971	0	32	0.0	-73.66	284.38	0.64	-73.02
CC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004972972	0	28	-1.0	-56.32	259.13	-0.50	-56.82
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004972972	1	29	0.0	-52.14	262.44	-0.18	-52.32
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004972973	0	31	-1.0	-59.79	280.36	0.34	-59.45
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004972973	1	32	0.0	-50.15	283.46	0.67	-49.48
NOCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004972974	0	26	-1.0	-61.80	251.66	0.25	-61.55
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004972975	0	29	0.0	-48.90	263.07	1.18	-47.72
NC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2[N+](=O)[O-])CC1	REAL250004972976	0	29	-1.0	-58.24	268.79	0.42	-57.82
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004972977	0	32	0.0	-62.05	284.62	1.72	-60.33
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004972978	0	32	0.0	-50.50	280.03	0.71	-49.79
O=C([N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-])C1CC[NH2+]C1	REAL250004972979	0	33	0.0	-61.87	285.07	1.89	-59.98
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004972980	0	33	0.0	-45.24	294.74	2.73	-42.51
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004972981	0	28	-1.0	-59.31	258.85	-0.44	-59.75
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004972981	1	29	0.0	-52.74	265.01	-0.14	-52.88
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004972982	0	32	0.0	-47.81	279.96	1.67	-46.14
O=C([N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-])[C@@H]1CCC[NH2+]1	REAL250004972983	0	33	0.0	-49.16	286.22	2.00	-47.16
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004972984	0	28	-1.0	-59.37	261.68	-0.45	-59.82
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004972984	1	29	0.0	-51.89	264.62	-0.07	-51.96
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004972985	0	32	0.0	-47.15	284.75	2.03	-45.12
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2[N+](=O)[O-])C1	REAL250004972986	0	33	0.0	-71.72	291.80	1.11	-70.61
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004972987	0	32	0.0	-47.82	279.95	1.68	-46.14
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004972988	0	32	0.0	-67.93	280.27	0.53	-67.40
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004972989	0	32	0.0	-50.52	280.03	0.70	-49.82
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004972990	0	32	0.0	-50.53	280.03	0.70	-49.83
NC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2[N+](=O)[O-])CCC1	REAL250004972991	0	32	-1.0	-56.94	287.21	0.94	-56.00
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2[N+](=O)[O-])CCC1	REAL250004972991	1	33	0.0	-55.00	289.12	1.25	-53.75
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004972992	0	31	-1.0	-55.75	282.33	0.36	-55.39
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004972992	1	32	0.0	-49.63	280.90	0.63	-49.00
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2[N+](=O)[O-])C[NH2+]C1	REAL250004972993	0	33	0.0	-61.02	287.60	1.60	-59.42
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004972994	0	31	0.0	-48.86	290.50	2.52	-46.34
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004972994	1	30	-1.0	-60.31	287.52	1.14	-59.17
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2[N+](=O)[O-])C1	REAL250004972995	0	33	0.0	-73.28	291.17	1.08	-72.20
NC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-])C1CC1	REAL250004972996	0	32	-1.0	-56.64	289.43	1.30	-55.34
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-])C1CC1	REAL250004972996	1	33	0.0	-49.81	291.59	1.51	-48.30
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004972997	0	32	0.0	-48.34	282.52	1.73	-46.61
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2[N+](=O)[O-])CC1	REAL250004972998	0	33	0.0	-54.63	295.28	2.23	-52.40
O=C([N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-])C1=CC[NH2+]C1	REAL250004972999	0	31	0.0	-71.32	280.09	1.77	-69.55
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004973000	0	32	-1.0	-60.07	292.07	0.81	-59.26
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004973000	1	33	0.0	-47.31	295.21	1.15	-46.16
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004973001	0	29	-1.0	-62.46	274.44	1.01	-61.45
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004973002	0	29	-1.0	-61.15	272.57	0.94	-60.21
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004973003	0	28	-1.0	-55.20	267.65	-0.32	-55.52
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004973004	0	30	0.0	-69.28	273.23	0.60	-68.68
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C	REAL250004973005	0	38	-1.0	-48.03	315.43	0.76	-47.27
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250004973005	1	39	0.0	-45.65	316.48	1.02	-44.63
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C	REAL250004973006	0	38	-1.0	-50.75	311.80	1.14	-49.61
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250004973006	1	39	0.0	-46.70	316.06	1.20	-45.50
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973007	0	39	0.0	-44.56	316.93	1.41	-43.15
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004973008	0	37	0.0	-42.86	302.46	1.98	-40.88
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973009	0	39	0.0	-43.87	316.93	1.41	-42.46
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004973010	0	40	0.0	-39.75	318.86	2.78	-36.97
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004973011	0	38	0.0	-75.10	313.30	1.48	-73.62
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)CCCC1	REAL250004973012	0	40	0.0	-49.36	313.52	2.73	-46.63
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004973013	0	38	0.0	-49.21	306.18	2.39	-46.82
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1N	REAL250004973014	0	33	-1.0	-54.68	294.37	0.77	-53.91
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004973015	0	35	0.0	-50.30	292.50	1.46	-48.84
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004973016	0	38	0.0	-47.76	307.17	2.09	-45.67
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973017	0	36	-1.0	-47.76	311.02	0.79	-46.97
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973017	1	37	0.0	-47.86	312.15	1.09	-46.77
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973018	0	42	0.0	-44.54	338.43	2.19	-42.35
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973019	0	42	0.0	-43.89	338.43	2.19	-41.70
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004973020	0	40	0.0	-61.51	325.25	2.75	-58.76
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250004973021	0	37	0.0	-58.89	295.69	1.69	-57.20
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004973022	0	38	0.0	-75.01	307.11	2.60	-72.41
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250004973023	0	36	0.0	-69.85	295.01	0.42	-69.43
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973024	0	42	0.0	-68.61	325.38	1.22	-67.39
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250004973025	0	40	0.0	-61.29	317.57	2.12	-59.17
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004973026	0	34	0.0	-51.18	289.02	0.46	-50.72
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250004973027	0	36	0.0	-43.25	293.38	0.36	-42.89
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004973028	0	35	0.0	-81.11	297.14	0.80	-80.31
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004973029	0	37	0.0	-47.02	303.97	1.25	-45.77
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+]	REAL250004973030	0	42	0.0	-53.60	322.14	1.99	-51.61
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(N)CCCC#N	REAL250004973031	0	36	-1.0	-48.98	319.08	0.73	-48.25
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250004973031	1	37	0.0	-53.12	320.21	1.04	-52.08
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004973032	0	40	0.0	-70.31	317.80	1.44	-68.87
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)CCC[NH2+]1	REAL250004973033	0	40	0.0	-46.05	312.29	2.90	-43.15
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)C1	REAL250004973034	0	37	0.0	-61.42	307.20	1.96	-59.46
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004973035	0	34	0.0	-78.94	302.07	0.15	-78.79
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=COC(CN)=C1	REAL250004973035	1	33	-1.0	-55.65	298.61	-0.26	-55.91
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=C(N)C=NN1C	REAL250004973036	0	33	-1.0	-50.35	288.82	0.43	-49.92
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973037	0	37	0.0	-71.64	307.51	-0.20	-71.84
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004973038	0	37	0.0	-64.25	308.06	1.23	-63.02
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004973039	0	38	0.0	-85.31	317.82	1.69	-83.62
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973040	0	40	0.0	-58.96	318.64	2.49	-56.47
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004973041	0	37	0.0	-73.51	306.94	1.14	-72.37
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004973042	0	38	0.0	-56.59	314.85	-0.63	-57.22
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004973043	0	37	0.0	-39.93	297.52	1.21	-38.72
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004973044	0	40	0.0	-69.84	321.52	1.43	-68.41
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004973045	0	40	0.0	-47.80	310.65	1.49	-46.31
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004973046	0	40	0.0	-59.75	315.00	1.23	-58.52
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004973047	0	40	0.0	-70.42	321.87	1.73	-68.69
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC[NH2+][C@H](C)C1	REAL250004973048	0	40	0.0	-65.07	321.49	2.66	-62.41
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004973049	0	34	0.0	-59.15	286.22	0.41	-58.74
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004973050	0	38	0.0	-62.00	308.67	0.50	-61.50
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004973051	0	35	0.0	-45.15	291.06	2.14	-43.01
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004973052	0	35	0.0	-45.13	289.09	0.24	-44.89
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004973053	0	40	0.0	-55.29	334.92	3.26	-52.03
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=C(CN)OC=N1	REAL250004973054	0	32	-1.0	-54.07	288.79	-3.59	-57.66
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004973054	1	33	0.0	-58.20	292.69	-3.37	-61.57
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004973055	0	35	0.0	-42.63	284.46	1.91	-40.72
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250004973056	0	40	0.0	-55.99	322.44	2.35	-53.64
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004973057	0	38	0.0	-39.23	293.68	2.90	-36.33
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004973058	0	38	0.0	-60.77	301.30	1.90	-58.87
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004973059	0	38	0.0	-48.20	307.79	2.57	-45.63
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004973060	0	34	0.0	-43.82	281.57	1.37	-42.45
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004973061	0	37	0.0	-67.34	300.90	1.78	-65.56
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1	REAL250004973062	0	33	-1.0	-56.63	293.11	1.91	-54.72
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1	REAL250004973063	0	33	-1.0	-57.25	292.99	1.92	-55.33
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004973064	0	33	0.0	-68.02	281.32	-0.23	-68.25
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004973065	0	37	0.0	-63.01	300.79	1.77	-61.24
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(N)C(C)C	REAL250004973066	0	35	-1.0	-48.38	291.56	0.07	-48.31
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250004973066	1	36	0.0	-47.45	292.64	0.37	-47.08
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(N)CC(C)C	REAL250004973067	0	38	-1.0	-51.61	313.87	0.72	-50.89
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250004973067	1	39	0.0	-48.41	315.53	1.28	-47.13
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004973068	0	36	0.0	-73.55	302.82	0.56	-72.99
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(N)CC(N)=O	REAL250004973069	0	33	-1.0	-51.77	290.00	-4.41	-56.18
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973070	0	32	-1.0	-47.73	276.70	-0.55	-48.28
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973070	1	33	0.0	-46.86	277.41	-0.06	-46.92
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1N	REAL250004973071	0	33	-1.0	-52.81	288.32	2.26	-50.55
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973072	0	42	0.0	-44.85	333.12	3.26	-41.59
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004973073	0	42	0.0	-77.75	345.82	2.13	-75.62
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C	REAL250004973074	0	38	-1.0	-48.47	306.92	1.07	-47.40
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(N)CCCC1	REAL250004973075	0	36	-1.0	-50.45	297.40	0.81	-49.64
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004973075	1	37	0.0	-53.33	301.72	0.84	-52.49
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004973076	0	39	0.0	-75.44	324.32	1.34	-74.10
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(N)CC1	REAL250004973077	0	30	-1.0	-49.32	265.72	-0.45	-49.77
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004973078	0	40	0.0	-65.74	318.56	2.51	-63.23
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973079	0	33	0.0	-57.47	281.57	0.86	-56.61
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004973080	0	35	0.0	-44.54	292.05	1.83	-42.71
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)(N)C1CC1	REAL250004973081	0	36	-1.0	-49.85	301.08	1.22	-48.63
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004973081	1	37	0.0	-50.56	301.98	1.50	-49.06
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250004973082	0	33	0.0	-44.54	276.98	-0.16	-44.70
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973083	0	38	-1.0	-49.00	313.59	0.83	-48.17
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973083	1	39	0.0	-49.26	314.78	1.14	-48.12
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004973084	0	34	0.0	-56.48	282.03	1.02	-55.46
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004973085	0	34	0.0	-67.84	297.24	-3.16	-71.00
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CNC(=O)CN	REAL250004973085	1	33	-1.0	-48.28	293.94	-3.56	-51.84
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004973086	0	39	0.0	-65.45	313.89	-0.16	-65.61
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004973087	0	37	0.0	-43.46	313.37	2.72	-40.74
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004973088	0	40	0.0	-60.98	314.99	1.27	-59.71
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004973089	0	37	0.0	-54.15	313.24	2.42	-51.73
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250004973090	0	36	0.0	-41.44	298.86	1.67	-39.77
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250004973091	0	39	0.0	-54.26	320.42	2.24	-52.02
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004973092	0	34	0.0	-41.39	291.68	1.87	-39.52
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004973093	0	37	0.0	-41.80	300.89	2.03	-39.77
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973094	0	33	0.0	-43.83	276.89	0.82	-43.01
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C	REAL250004973095	0	35	-1.0	-52.12	289.57	0.24	-51.88
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250004973095	1	36	0.0	-46.01	290.65	0.59	-45.42
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004973096	0	34	0.0	-44.92	282.75	1.32	-43.60
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004973097	0	37	0.0	-42.14	300.92	2.03	-40.11
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C	REAL250004973098	0	35	-1.0	-48.68	291.14	0.25	-48.43
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250004973098	1	36	0.0	-47.70	292.22	0.54	-47.16
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973099	0	38	-1.0	-51.30	308.43	1.20	-50.10
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973099	1	39	0.0	-47.40	311.53	1.52	-45.88
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004973100	0	35	0.0	-72.00	294.61	1.79	-70.21
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004973101	0	37	0.0	-42.59	301.78	2.21	-40.38
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004973102	0	35	0.0	-64.66	292.56	0.77	-63.89
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CNCCO1	REAL250004973102	1	34	-1.0	-53.42	289.80	-0.77	-54.19
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973103	0	33	0.0	-43.39	281.69	1.16	-42.23
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004973104	0	34	0.0	-68.26	286.15	0.19	-68.07
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973105	0	35	-1.0	-47.90	298.21	0.23	-47.67
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973105	1	36	0.0	-47.09	299.34	0.53	-46.56
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CSCN1	REAL250004973106	0	31	-1.0	-49.37	281.21	-0.18	-49.55
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004973106	1	32	0.0	-42.73	283.76	1.04	-41.69
COCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973107	0	36	-1.0	-52.08	308.43	-1.51	-53.59
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973107	1	37	0.0	-49.38	311.51	-1.18	-50.56
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973108	0	33	0.0	-43.64	276.90	0.81	-42.83
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973109	0	38	-1.0	-51.03	317.75	0.98	-50.05
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973109	1	39	0.0	-47.00	320.84	1.31	-45.69
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004973110	0	40	0.0	-68.29	318.14	2.67	-65.62
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250004973111	0	33	0.0	-63.06	277.22	-0.34	-63.40
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004973112	0	40	0.0	-55.14	314.63	2.17	-52.97
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004973113	0	40	0.0	-45.89	314.60	2.42	-43.47
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004973114	0	37	0.0	-57.40	301.45	1.50	-55.90
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)CC[NH2+]C1	REAL250004973115	0	40	0.0	-50.46	311.46	2.62	-47.84
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250004973116	0	33	0.0	-45.23	276.97	-0.17	-45.40
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250004973117	0	33	0.0	-44.58	276.97	-0.17	-44.75
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004973118	0	40	0.0	-78.91	321.53	1.43	-77.48
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004973119	0	40	0.0	-62.36	314.99	1.28	-61.08
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250004973120	0	39	0.0	-42.12	309.16	1.26	-40.86
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(N)N=C1	REAL250004973121	0	32	-1.0	-53.83	287.97	1.00	-52.83
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(N)CCC1	REAL250004973122	0	33	-1.0	-49.58	281.61	0.03	-49.55
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004973122	1	34	0.0	-50.86	283.53	0.34	-50.52
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1COCCN1	REAL250004973123	0	34	-1.0	-49.20	289.07	-1.75	-50.95
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004973124	0	37	0.0	-46.32	300.91	1.95	-44.37
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004973125	0	38	0.0	-42.19	309.51	0.56	-41.63
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1COCCN1	REAL250004973125	1	37	-1.0	-52.99	309.38	-0.75	-53.74
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1COCCN1	REAL250004973126	0	34	-1.0	-49.05	289.07	-1.75	-50.80
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CN=C(N)S1	REAL250004973127	0	29	-1.0	-54.23	279.41	0.04	-54.19
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004973128	0	34	0.0	-63.89	293.63	-0.54	-64.43
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004973129	0	39	0.0	-65.16	315.69	0.95	-64.21
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250004973130	0	36	0.0	-67.06	299.29	0.51	-66.55
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004973131	0	40	0.0	-41.13	312.57	2.55	-38.58
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004973132	0	36	0.0	-42.52	292.18	0.46	-42.06
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004973133	0	34	0.0	-81.86	301.34	0.34	-81.52
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(CN)O1	REAL250004973133	1	33	-1.0	-56.84	297.88	-0.07	-56.91
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004973134	0	38	0.0	-46.60	307.12	2.14	-44.46
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004973135	0	34	0.0	-56.69	288.13	1.03	-55.66
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004973136	0	39	0.0	-63.47	313.46	-0.47	-63.94
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973137	0	32	-1.0	-47.70	276.70	-0.55	-48.25
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973137	1	33	0.0	-46.03	277.83	-0.25	-46.28
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004973138	0	37	0.0	-42.56	302.73	1.59	-40.97
COCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973139	0	33	-1.0	-46.83	289.68	-2.31	-49.14
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004973140	0	38	0.0	-62.32	312.45	2.31	-60.01
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(N)CC(F)F	REAL250004973141	0	32	-1.0	-46.77	288.16	-0.12	-46.89
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004973142	0	39	0.0	-70.75	306.27	1.00	-69.75
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004973143	0	38	0.0	-67.69	311.97	2.43	-65.26
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004973144	0	34	0.0	-56.20	284.17	0.89	-55.31
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973145	0	34	0.0	-63.63	291.83	-0.62	-64.25
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973146	0	32	0.0	-45.44	287.44	1.66	-43.78
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973146	1	31	-1.0	-51.16	284.47	0.28	-50.88
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC(N)=NN1C	REAL250004973147	0	33	-1.0	-49.55	293.29	0.86	-48.69
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=NN(C)C(N)=C1	REAL250004973148	0	33	-1.0	-60.86	296.49	0.33	-60.53
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250004973149	0	41	0.0	-56.23	334.66	0.75	-55.48
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973150	0	41	-1.0	-48.19	333.71	1.40	-46.79
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973150	1	42	0.0	-48.70	333.54	1.93	-46.77
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250004973151	0	39	0.0	-42.82	320.98	2.60	-40.22
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)CCC1	REAL250004973152	0	37	0.0	-49.69	299.45	2.03	-47.66
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973153	0	36	0.0	-41.95	298.58	1.65	-40.30
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973154	0	39	0.0	-41.70	320.08	2.41	-39.29
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250004973155	0	37	0.0	-39.95	308.56	2.38	-37.57
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004973156	0	38	0.0	-71.14	312.84	1.11	-70.03
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C	REAL250004973157	0	40	0.0	-44.81	311.03	2.60	-42.21
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004973158	0	37	0.0	-66.28	302.33	1.81	-64.47
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004973159	0	35	0.0	-64.51	292.97	0.60	-63.91
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CNCCO1	REAL250004973159	1	34	-1.0	-53.44	289.80	-0.76	-54.20
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(N)=N1	REAL250004973160	0	32	-1.0	-58.72	289.01	0.88	-57.84
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004973161	0	37	0.0	-47.18	301.36	1.13	-46.05
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004973162	0	38	0.0	-46.96	306.97	0.22	-46.74
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CNCCO1	REAL250004973162	1	37	-1.0	-48.85	303.88	-1.12	-49.97
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(N)CC1CC1	REAL250004973163	0	36	-1.0	-50.98	307.81	0.93	-50.05
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004973163	1	37	0.0	-46.91	309.27	1.32	-45.59
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004973164	0	40	0.0	-68.12	324.34	2.72	-65.40
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CN=C(N)C=N1	REAL250004973165	0	31	-1.0	-56.81	283.73	-0.98	-57.79
C=CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973166	0	39	-1.0	-47.72	332.52	1.57	-46.15
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973166	1	40	0.0	-46.84	333.65	1.87	-44.97
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004973167	0	35	0.0	-65.91	292.97	0.60	-65.31
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CNCCO1	REAL250004973167	1	34	-1.0	-53.53	289.79	-0.76	-54.29
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250004973168	0	42	0.0	-42.85	325.49	1.63	-41.22
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004973169	0	40	0.0	-52.09	314.15	2.21	-49.88
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(N)C1CCC1	REAL250004973170	0	36	-1.0	-48.42	303.17	0.73	-47.69
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004973170	1	37	0.0	-48.09	305.71	1.10	-46.99
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973171	0	36	0.0	-58.09	298.96	1.54	-56.55
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973172	0	36	0.0	-42.71	294.14	1.62	-41.09
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004973173	0	34	0.0	-66.27	285.56	0.16	-66.11
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004973174	0	40	0.0	-49.94	310.42	2.62	-47.32
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004973175	0	36	0.0	-64.31	293.51	0.30	-64.01
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=N1	REAL250004973176	0	32	-1.0	-60.64	288.46	0.21	-60.43
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004973177	0	40	0.0	-70.97	312.16	2.25	-68.72
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC(C)CC[NH2+]1	REAL250004973178	0	40	0.0	-43.24	321.80	2.74	-40.50
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004973179	0	40	0.0	-57.40	311.50	2.49	-54.91
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973180	0	39	0.0	-68.39	324.56	2.44	-65.95
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(N)CCC(C)C	REAL250004973181	0	41	-1.0	-51.20	335.32	1.50	-49.70
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C	REAL250004973181	1	42	0.0	-47.24	338.40	1.83	-45.41
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004973182	0	40	0.0	-56.13	317.60	1.30	-54.83
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250004973183	0	42	0.0	-42.06	325.48	1.64	-40.42
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CSCN1	REAL250004973184	0	31	-1.0	-44.96	279.36	-0.36	-45.32
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004973184	1	32	0.0	-40.90	281.87	1.02	-39.88
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250004973185	0	37	0.0	-45.11	296.10	1.79	-43.32
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O	REAL250004973186	0	33	-1.0	-50.63	292.06	-4.26	-54.89
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(N)CCC(C)C1	REAL250004973187	0	39	-1.0	-50.53	318.42	1.26	-49.27
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)C1	REAL250004973187	1	40	0.0	-51.54	320.44	1.45	-50.09
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(N)C1CCOC1	REAL250004973188	0	37	-1.0	-50.67	307.12	-0.83	-51.50
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004973188	1	38	0.0	-55.63	305.24	-0.46	-56.09
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973189	0	42	0.0	-43.50	330.09	1.78	-41.72
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004973190	0	35	0.0	-40.06	289.04	-1.58	-41.64
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1C2NCCOC21	REAL250004973191	0	35	-1.0	-52.62	288.99	-0.26	-52.88
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004973191	1	36	0.0	-59.33	300.82	0.10	-59.23
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973192	0	37	0.0	-42.56	309.87	-1.04	-43.60
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004973193	0	38	0.0	-59.91	309.66	2.52	-57.39
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(N)C1CC1	REAL250004973194	0	33	-1.0	-48.63	287.58	0.16	-48.47
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004973194	1	34	0.0	-46.21	286.18	0.58	-45.63
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(N)CCCC1C	REAL250004973195	0	39	-1.0	-53.58	313.38	1.32	-52.26
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C	REAL250004973195	1	40	0.0	-53.99	315.46	1.64	-52.35
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C	REAL250004973196	0	40	0.0	-59.98	317.27	1.96	-58.02
COC1CC(N)(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)C1	REAL250004973197	0	37	-1.0	-54.72	313.64	-0.99	-55.71
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)C1	REAL250004973197	1	38	0.0	-56.39	317.02	-0.74	-57.13
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004973198	0	38	0.0	-77.72	313.61	0.26	-77.46
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250004973199	0	36	0.0	-69.54	298.50	0.29	-69.25
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004973200	0	40	0.0	-60.90	325.23	2.82	-58.08
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973201	0	33	0.0	-43.89	276.47	1.00	-42.89
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)CC1	REAL250004973202	0	34	0.0	-50.33	285.22	1.66	-48.67
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973203	0	38	-1.0	-47.80	319.70	1.00	-46.80
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973203	1	39	0.0	-46.32	320.83	1.30	-45.02
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=NC(N)=C1	REAL250004973204	0	32	-1.0	-52.35	288.35	1.01	-51.34
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@]1(N)CC[C@H](O)C1	REAL250004973205	0	37	-1.0	-54.21	307.85	-2.54	-56.75
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004973205	1	38	0.0	-50.50	310.85	-2.50	-53.00
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(N)C1(C)CC1	REAL250004973206	0	36	-1.0	-47.78	299.59	1.10	-46.68
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004973207	0	36	0.0	-45.70	299.28	-0.37	-46.07
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C12COC(CN1)C2	REAL250004973207	1	35	-1.0	-49.52	296.07	-1.41	-50.93
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004973208	0	37	0.0	-70.73	303.29	0.80	-69.93
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004973209	0	32	0.0	-67.18	277.03	0.89	-66.29
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004973210	0	35	0.0	-66.61	292.21	1.82	-64.79
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973211	0	33	-1.0	-47.58	290.02	-0.02	-47.60
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973211	1	34	0.0	-44.30	292.15	0.28	-44.02
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250004973212	0	33	-1.0	-50.51	283.53	-3.32	-53.83
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250004973213	0	33	-1.0	-50.51	283.53	-3.32	-53.83
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004973214	0	37	0.0	-61.64	300.78	1.76	-59.88
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004973215	0	38	0.0	-71.23	318.38	1.53	-69.70
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004973216	0	34	0.0	-54.11	298.17	0.09	-54.02
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=C(CN)OC=C1	REAL250004973216	1	33	-1.0	-56.06	294.71	-0.32	-56.38
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)C1	REAL250004973217	0	40	0.0	-51.16	315.45	2.32	-48.84
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)C1	REAL250004973218	0	37	-1.0	-49.59	314.16	-0.83	-50.42
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)C1	REAL250004973218	1	38	0.0	-48.64	316.21	-0.59	-49.23
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+][C@@H]1C	REAL250004973219	0	40	0.0	-44.76	311.05	2.58	-42.18
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H](C)C1	REAL250004973220	0	40	0.0	-61.81	321.64	2.35	-59.46
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004973221	0	34	0.0	-76.44	304.35	0.35	-76.09
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004973222	0	37	0.0	-42.56	302.73	1.59	-40.97
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004973223	0	37	0.0	-43.51	306.92	1.38	-42.13
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)[NH2+]C1	REAL250004973224	0	40	0.0	-46.75	315.19	2.63	-44.12
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004973225	0	34	0.0	-51.85	296.12	0.21	-51.64
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1	REAL250004973226	0	40	0.0	-41.28	322.19	2.53	-38.75
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)(N)C(C)C	REAL250004973227	0	38	-1.0	-52.71	305.18	0.59	-52.12
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250004973227	1	39	0.0	-48.16	307.23	0.94	-47.22
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1	REAL250004973228	0	40	0.0	-46.45	314.69	2.36	-44.09
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004973229	0	37	0.0	-69.52	314.58	-0.83	-70.35
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004973230	0	38	0.0	-45.67	310.79	2.60	-43.07
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CN1C=C(N)C=N1	REAL250004973231	0	33	-1.0	-56.34	296.25	-0.09	-56.43
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004973232	0	38	0.0	-70.30	318.30	1.55	-68.75
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250004973233	0	37	0.0	-68.43	310.26	1.00	-67.43
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250004973234	0	40	0.0	-74.87	329.12	1.75	-73.12
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004973235	0	37	0.0	-70.90	306.96	0.90	-70.00
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004973236	0	37	0.0	-56.72	302.12	0.72	-56.00
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1	REAL250004973237	0	40	0.0	-39.45	321.89	2.73	-36.72
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973238	0	39	0.0	-66.00	317.75	1.32	-64.68
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004973239	0	37	0.0	-65.92	308.23	1.22	-64.70
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973240	0	36	0.0	-55.22	303.25	1.71	-53.51
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004973241	0	40	0.0	-69.84	321.52	1.43	-68.41
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973242	0	36	-1.0	-50.45	307.17	-1.34	-51.79
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)C1CC[NH2+]C1	REAL250004973243	0	40	0.0	-57.03	320.01	2.43	-54.60
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004973244	0	40	0.0	-43.97	323.16	2.21	-41.76
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004973245	0	40	0.0	-42.99	323.31	2.30	-40.69
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004973246	0	38	0.0	-48.27	311.05	-0.45	-48.72
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(N)CC=CC1	REAL250004973247	0	34	-1.0	-49.72	290.36	0.51	-49.21
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004973247	1	35	0.0	-51.48	293.67	0.78	-50.70
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004973248	0	33	0.0	-68.86	287.79	-0.19	-69.05
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C	REAL250004973249	0	42	0.0	-58.70	330.50	2.13	-56.57
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(N)C1CCCC1	REAL250004973250	0	39	-1.0	-49.45	315.75	1.57	-47.88
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004973250	1	40	0.0	-49.19	312.52	1.86	-47.33
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1N	REAL250004973251	0	33	-1.0	-60.57	293.86	-0.06	-60.63
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004973252	0	40	0.0	-68.27	321.81	1.29	-66.98
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004973253	0	40	0.0	-43.21	323.21	2.22	-40.99
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004973254	0	38	0.0	-68.81	314.70	-0.63	-69.44
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973255	0	37	0.0	-54.71	316.05	2.26	-52.45
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004973256	0	40	0.0	-68.19	318.57	2.49	-65.70
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(N)CC(C)(C)C	REAL250004973257	0	41	-1.0	-52.60	325.20	1.48	-51.12
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250004973257	1	42	0.0	-44.75	326.99	1.75	-43.00
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004973258	0	40	0.0	-70.32	321.51	1.42	-68.90
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H](C)ON	REAL250004973259	0	30	-1.0	-53.79	268.39	0.28	-53.51
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=NOC(CN)=C1	REAL250004973260	0	32	-1.0	-55.78	292.37	-0.84	-56.62
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004973260	1	33	0.0	-85.23	295.84	-0.43	-85.66
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004973261	0	37	0.0	-60.92	303.69	0.72	-60.20
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004973262	0	35	0.0	-70.44	298.46	0.89	-69.55
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](C)ON	REAL250004973263	0	30	-1.0	-52.32	269.09	0.26	-52.06
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCCON	REAL250004973264	0	33	-1.0	-52.23	291.06	-0.19	-52.42
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C	REAL250004973265	0	42	0.0	-45.05	333.91	1.75	-43.30
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1	REAL250004973266	0	38	0.0	-48.20	307.25	1.12	-47.08
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CNC[C@@H](C)O1	REAL250004973266	1	37	-1.0	-48.77	304.18	-0.21	-48.98
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004973267	0	34	0.0	-70.62	300.09	-1.55	-72.17
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004973267	1	34	0.0	-87.17	300.41	-1.72	-88.89
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1	REAL250004973267	1	33	-1.0	-49.66	296.63	-1.95	-51.61
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004973268	0	40	0.0	-40.70	318.44	2.96	-37.74
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973269	0	33	-1.0	-47.09	289.25	-2.14	-49.23
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250004973270	0	39	0.0	-42.15	309.17	1.25	-40.90
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250004973271	0	39	0.0	-44.24	312.07	1.15	-43.09
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004973272	0	40	0.0	-40.66	318.45	2.96	-37.70
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004973273	0	38	0.0	-48.15	313.86	2.12	-46.03
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C	REAL250004973274	0	42	0.0	-44.63	334.07	1.91	-42.72
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004973275	0	40	0.0	-67.97	318.57	2.49	-65.48
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)ON	REAL250004973276	0	33	-1.0	-53.76	284.98	0.84	-52.92
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004973277	0	38	0.0	-67.00	311.41	2.31	-64.69
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004973278	0	38	0.0	-45.89	301.87	-0.82	-46.71
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973279	0	36	0.0	-44.26	295.42	0.63	-43.63
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973280	0	36	0.0	-43.53	295.43	0.64	-42.89
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004973281	0	37	0.0	-56.76	302.33	0.77	-55.99
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004973282	0	36	0.0	-75.95	304.41	-1.42	-77.37
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)CF	REAL250004973283	0	29	-1.0	-46.55	261.60	-1.06	-47.61
CCOCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973284	0	36	-1.0	-46.88	311.53	-1.34	-48.22
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973285	0	35	-1.0	-47.81	298.20	0.22	-47.59
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973285	1	36	0.0	-46.34	299.33	0.52	-45.82
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004973286	0	40	0.0	-57.12	316.94	2.15	-54.97
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250004973287	0	36	0.0	-70.69	303.67	0.32	-70.37
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004973288	0	37	0.0	-49.27	302.27	1.10	-48.17
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004973289	0	31	0.0	-65.20	270.18	-0.27	-65.47
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004973290	0	38	0.0	-58.52	308.84	1.11	-57.41
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004973291	0	38	0.0	-73.17	307.95	2.13	-71.04
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004973292	0	38	0.0	-71.39	314.53	-0.85	-72.24
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004973293	0	38	0.0	-71.25	307.08	2.48	-68.77
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004973294	0	37	0.0	-67.47	305.39	0.70	-66.77
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004973295	0	38	0.0	-70.71	315.17	1.64	-69.07
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004973296	0	40	0.0	-56.65	317.63	2.14	-54.51
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004973297	0	40	0.0	-67.97	323.76	1.27	-66.70
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004973298	0	38	0.0	-54.74	304.77	2.15	-52.59
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004973299	0	38	0.0	-57.67	312.79	2.18	-55.49
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004973300	0	35	0.0	-77.72	297.20	0.90	-76.82
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004973301	0	35	0.0	-60.34	292.42	1.61	-58.73
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1NCCO[C@H]1C	REAL250004973302	0	37	-1.0	-49.06	301.51	-0.75	-49.81
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]CCO[C@H]1C	REAL250004973302	1	38	0.0	-41.00	306.07	0.49	-40.51
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004973303	0	38	0.0	-43.33	304.63	2.25	-41.08
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250004973304	0	37	0.0	-58.59	303.36	1.67	-56.92
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)C=C1	REAL250004973305	0	38	0.0	-49.51	325.31	-0.28	-49.79
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])C=C1	REAL250004973306	0	38	0.0	-58.10	322.07	-0.15	-58.25
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)C=C1	REAL250004973307	0	38	0.0	-42.14	317.86	0.63	-41.51
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])C=C1	REAL250004973308	0	37	0.0	-66.43	317.19	-0.79	-67.22
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)N)C=C1	REAL250004973309	0	33	-1.0	-45.24	291.94	-1.93	-47.17
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])C=C1	REAL250004973309	1	34	0.0	-46.57	295.25	-1.61	-48.18
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CC)C=C1	REAL250004973310	0	36	-1.0	-45.54	312.57	-1.11	-46.65
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC)C=C1	REAL250004973310	1	37	0.0	-45.09	313.70	-0.80	-45.89
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)CON)C=C1	REAL250004973311	0	31	-1.0	-49.84	284.47	-1.18	-51.02
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C)C=C1	REAL250004973312	0	34	0.0	-43.61	295.88	-0.26	-43.87
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CC2)C=C1	REAL250004973313	0	34	-1.0	-47.07	301.58	-1.01	-48.08
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C)C=C1	REAL250004973314	0	37	0.0	-55.81	317.43	0.29	-55.52
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])C=C1	REAL250004973315	0	37	0.0	-43.72	312.84	-0.72	-44.44
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)C=C1	REAL250004973316	0	38	0.0	-55.14	317.88	0.45	-54.69
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)C=C1	REAL250004973317	0	38	0.0	-40.03	327.54	1.31	-38.72
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)N)C=C1	REAL250004973318	0	33	-1.0	-48.47	291.95	-1.93	-50.40
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=C1	REAL250004973318	1	34	0.0	-46.40	294.87	-1.55	-47.95
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH2+]C)C=C1	REAL250004973319	0	37	0.0	-42.47	312.76	0.25	-42.22
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)C=C1	REAL250004973320	0	38	0.0	-42.18	317.85	0.63	-41.55
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)N)C=C1	REAL250004973321	0	33	-1.0	-45.25	291.94	-1.93	-47.18
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=C1	REAL250004973321	1	34	0.0	-46.67	295.25	-1.61	-48.28
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(OCC)C=C1	REAL250004973322	0	37	0.0	-42.02	317.56	0.60	-41.42
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)C=C1	REAL250004973323	0	38	0.0	-66.17	322.00	-0.37	-66.54
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C)C=C1	REAL250004973324	0	37	0.0	-42.47	312.76	0.25	-42.22
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])C=C1	REAL250004973325	0	37	0.0	-61.73	313.08	-0.90	-62.63
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C=C1	REAL250004973326	0	37	0.0	-43.97	312.84	-0.72	-44.69
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C=C1	REAL250004973327	0	37	0.0	-43.69	312.83	-0.73	-44.42
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CCC2)C=C1	REAL250004973328	0	37	-1.0	-47.28	317.47	-0.54	-47.82
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)C=C1	REAL250004973328	1	38	0.0	-48.94	319.42	-0.26	-49.20
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](N)CC)C=C1	REAL250004973329	0	36	-1.0	-45.57	312.56	-1.11	-46.68
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC)C=C1	REAL250004973329	1	37	0.0	-44.97	313.70	-0.80	-45.77
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)C=C1	REAL250004973330	0	38	0.0	-55.00	320.44	0.15	-54.85
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(OCC)C=C1	REAL250004973331	0	36	0.0	-43.95	323.31	1.09	-42.86
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC=C(OCC)C=C1	REAL250004973331	1	35	-1.0	-48.78	320.33	-0.29	-49.07
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)C=C1	REAL250004973332	0	38	0.0	-64.87	321.44	-0.41	-65.28
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C2CC2)C=C1	REAL250004973333	0	37	-1.0	-49.70	322.14	-0.39	-50.09
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)C=C1	REAL250004973333	1	38	0.0	-45.52	324.38	0.08	-45.44
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH2+]C)C=C1	REAL250004973334	0	37	0.0	-42.41	312.76	0.25	-42.16
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH2+]C)CC2)C=C1	REAL250004973335	0	38	0.0	-47.74	323.49	1.18	-46.56
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)C=C1	REAL250004973336	0	36	0.0	-65.07	312.88	0.34	-64.73
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(OCC)C=C1	REAL250004973337	0	37	-1.0	-48.60	323.86	-0.60	-49.20
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(OCC)C=C1	REAL250004973337	1	38	0.0	-44.98	326.94	-0.26	-45.24
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)ON)C=C1	REAL250004973338	0	34	-1.0	-51.16	304.68	-0.47	-51.63
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)C=C1	REAL250004973339	0	34	-1.0	-51.18	304.68	-0.47	-51.65
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)C=C1	REAL250004973340	0	33	-1.0	-42.31	298.43	-1.79	-44.10
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=C1	REAL250004973341	0	35	0.0	-63.41	306.04	-0.83	-64.24
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973342	0	35	-1.0	-41.83	306.32	0.01	-41.82
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973342	1	36	0.0	-42.38	307.68	0.31	-42.07
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973343	0	35	-1.0	-41.82	306.32	0.01	-41.81
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973343	1	36	0.0	-43.97	306.44	0.56	-43.41
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973344	0	36	0.0	-40.35	307.84	0.68	-39.67
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973345	0	34	0.0	-38.55	293.35	1.26	-37.29
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973346	0	36	0.0	-40.36	307.84	0.68	-39.68
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)[C@H]2C[C@H]21	REAL250004973347	0	35	0.0	-68.75	304.24	0.76	-67.99
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C12CCC1CC[NH2+]2	REAL250004973348	0	35	0.0	-43.59	297.08	1.65	-41.94
CN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)C(N)=N1	REAL250004973349	0	30	-1.0	-48.47	285.29	0.03	-48.44
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C12CC(C1)C[NH2+]2	REAL250004973350	0	32	0.0	-44.80	283.42	0.72	-44.08
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C12CCC(C[NH2+]1)C2	REAL250004973351	0	35	0.0	-43.10	298.39	1.32	-41.78
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973352	0	33	-1.0	-41.56	301.93	0.07	-41.49
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973352	1	34	0.0	-43.72	303.06	0.37	-43.35
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973353	0	34	0.0	-53.11	293.84	0.90	-52.21
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1=CCC[NH2+]CC1	REAL250004973354	0	35	0.0	-68.71	298.05	1.88	-66.83
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973355	0	33	0.0	-64.95	285.91	-0.30	-65.25
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CC1	REAL250004973356	0	31	0.0	-46.46	280.36	-0.43	-46.89
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973357	0	33	0.0	-58.28	280.62	-0.52	-58.80
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)C1	REAL250004973358	0	32	0.0	-75.02	288.05	0.07	-74.95
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973359	0	34	0.0	-43.21	294.90	0.54	-42.67
N#CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973360	0	33	-1.0	-46.52	308.01	-0.01	-46.53
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973360	1	34	0.0	-49.46	311.10	0.32	-49.14
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)C1	REAL250004973361	0	34	0.0	-56.89	298.11	1.23	-55.66
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)=CO1	REAL250004973362	0	31	0.0	-73.67	292.99	-0.58	-74.25
NCC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)=CO1	REAL250004973362	1	30	-1.0	-48.26	289.52	-0.98	-49.24
CN1N=CC(N)=C1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973363	0	30	-1.0	-44.12	280.18	-0.48	-44.60
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973364	0	34	0.0	-66.12	298.45	-0.91	-67.03
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CC1	REAL250004973365	0	34	0.0	-58.05	298.86	0.34	-57.71
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3=CC=C(F)C=C3)(C1)C2	REAL250004973366	0	35	0.0	-79.00	309.15	0.79	-78.21
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)C1	REAL250004973367	0	34	0.0	-67.74	298.23	0.25	-67.49
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973368	0	34	0.0	-37.71	288.87	0.30	-37.41
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973369	0	31	0.0	-54.75	277.12	-0.31	-55.06
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004973370	0	32	0.0	-42.04	278.83	0.93	-41.11
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973371	0	32	0.0	-43.59	279.96	-0.48	-44.07
NCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)N=CO1	REAL250004973372	0	29	-1.0	-51.81	280.12	-4.49	-56.30
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)N=CO1	REAL250004973372	1	30	0.0	-54.61	283.59	-4.10	-58.71
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004973373	0	32	0.0	-41.57	277.47	0.77	-40.80
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004973374	0	35	0.0	-67.88	300.13	1.85	-66.03
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004973375	0	35	0.0	-55.85	291.89	1.20	-54.65
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004973376	0	35	0.0	-43.03	298.68	1.86	-41.17
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CCC[NH2+]1	REAL250004973377	0	31	0.0	-39.43	272.91	0.47	-38.96
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CC[NH2+]CC1	REAL250004973378	0	34	0.0	-62.31	291.82	1.05	-61.26
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)=C1	REAL250004973379	0	30	-1.0	-50.08	284.03	1.18	-48.90
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)C=C1	REAL250004973380	0	30	-1.0	-50.65	283.90	1.20	-49.45
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973381	0	30	0.0	-63.03	272.23	-0.95	-63.98
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CCC[NH2+]C1	REAL250004973382	0	34	0.0	-57.06	291.71	1.03	-56.03
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973383	0	32	-1.0	-45.35	280.51	-0.68	-46.03
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973383	1	33	0.0	-42.63	284.86	-0.03	-42.66
CC(C)CC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973384	0	35	-1.0	-41.84	306.32	0.01	-41.83
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973384	1	36	0.0	-42.32	307.40	0.30	-42.02
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973385	0	33	0.0	-68.08	293.73	-0.16	-68.24
NC(=O)CC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973386	0	30	-1.0	-46.15	280.92	-5.13	-51.28
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973387	0	29	-1.0	-41.67	267.62	-1.27	-42.94
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973387	1	30	0.0	-42.39	268.77	-0.96	-43.35
NC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973388	0	30	-1.0	-46.31	278.70	1.52	-44.79
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973389	0	35	-1.0	-41.82	298.22	0.17	-41.65
NC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CCCC1	REAL250004973390	0	33	-1.0	-43.78	288.73	-0.09	-43.87
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CCCC1	REAL250004973390	1	34	0.0	-47.70	292.63	0.12	-47.58
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973391	0	36	0.0	-69.97	315.23	0.62	-69.35
NC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CC1	REAL250004973392	0	27	-1.0	-43.18	256.64	-1.17	-44.35
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973393	0	30	0.0	-52.86	272.48	0.13	-52.73
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004973394	0	32	0.0	-39.96	282.93	1.12	-38.84
CC(N)(C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CC1	REAL250004973395	0	33	-1.0	-46.50	291.10	0.25	-46.25
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CC1	REAL250004973395	1	34	0.0	-44.35	294.73	0.60	-43.75
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973396	0	30	0.0	-40.95	267.89	-0.88	-41.83
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973397	0	35	-1.0	-45.98	303.07	-0.00	-45.98
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973397	1	36	0.0	-44.00	305.69	0.40	-43.60
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CC[NH2+]C1	REAL250004973398	0	31	0.0	-52.10	272.94	0.29	-51.81
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973399	0	31	0.0	-63.08	288.15	-3.88	-66.96
NCC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973399	1	30	-1.0	-42.55	284.85	-4.28	-46.83
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973400	0	34	0.0	-39.52	304.28	1.99	-37.53
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973401	0	34	0.0	-49.49	304.15	1.70	-47.79
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973402	0	33	0.0	-37.49	289.77	0.94	-36.55
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973403	0	36	0.0	-49.59	311.33	1.52	-48.07
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973404	0	31	0.0	-37.41	282.60	1.15	-36.26
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)[C@H]1CCCC[NH2+]1	REAL250004973405	0	34	0.0	-38.33	292.28	1.23	-37.10
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973406	0	30	0.0	-39.71	267.81	0.09	-39.62
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973407	0	32	-1.0	-41.39	283.74	-0.33	-41.72
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973407	1	33	0.0	-42.62	284.87	-0.02	-42.64
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)[C@@H]1CCC[NH2+]1	REAL250004973408	0	31	0.0	-39.26	273.66	0.50	-38.76
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)[C@@H]1CCCC[NH2+]1	REAL250004973409	0	34	0.0	-38.36	292.28	1.23	-37.13
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973410	0	32	-1.0	-45.36	280.51	-0.68	-46.04
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973410	1	33	0.0	-42.67	284.86	-0.03	-42.70
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973411	0	35	-1.0	-44.63	299.79	0.29	-44.34
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973411	1	36	0.0	-42.80	302.87	0.61	-42.19
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004973412	0	32	0.0	-67.02	285.73	1.10	-65.92
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973413	0	34	0.0	-37.54	293.35	1.37	-36.17
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1C[NH2+]CCO1	REAL250004973414	0	32	0.0	-59.98	283.89	-0.14	-60.12
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CNCCO1	REAL250004973414	1	31	-1.0	-47.11	280.73	-1.49	-48.60
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973415	0	30	0.0	-39.41	272.60	0.44	-38.97
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)C1	REAL250004973416	0	31	0.0	-62.99	277.09	-0.53	-63.52
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973417	0	32	-1.0	-41.63	289.11	-0.49	-42.12
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973417	1	33	0.0	-42.85	290.25	-0.19	-43.04
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CSCN1	REAL250004973418	0	28	-1.0	-43.53	272.13	-0.89	-44.42
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CSC[NH2+]1	REAL250004973418	1	29	0.0	-38.91	274.68	0.30	-38.61
COCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973419	0	33	-1.0	-45.73	299.33	-2.23	-47.96
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973419	1	34	0.0	-45.06	302.42	-1.90	-46.96
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973420	0	30	0.0	-39.70	267.80	0.10	-39.60
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973421	0	35	-1.0	-41.63	310.61	0.29	-41.34
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973421	1	36	0.0	-42.81	311.75	0.59	-42.22
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973422	0	30	0.0	-58.62	268.13	-1.06	-59.68
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CC[NH2+]C1	REAL250004973423	0	34	0.0	-53.20	292.38	0.78	-52.42
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973424	0	30	0.0	-40.97	267.89	-0.88	-41.85
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973425	0	30	0.0	-40.99	267.89	-0.88	-41.87
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973426	0	36	0.0	-40.01	302.99	0.43	-39.58
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)C=N1	REAL250004973427	0	29	-1.0	-47.64	278.89	0.26	-47.38
NC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CCC1	REAL250004973428	0	30	-1.0	-43.30	272.54	-0.70	-44.00
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CCC1	REAL250004973428	1	31	0.0	-46.68	274.49	-0.42	-47.10
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1COCCN1	REAL250004973429	0	31	-1.0	-43.55	280.69	-2.42	-45.97
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CCC[NH2+]1	REAL250004973430	0	34	0.0	-42.12	292.23	1.04	-41.08
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)[C@@H]1COCCN1	REAL250004973431	0	31	-1.0	-43.09	279.98	-2.47	-45.56
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973432	0	31	0.0	-59.20	284.54	-1.26	-60.46
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973433	0	36	0.0	-59.62	306.69	0.26	-59.36
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973434	0	33	0.0	-61.58	290.21	-0.22	-61.80
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973435	0	33	0.0	-38.66	283.16	-0.25	-38.91
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)O1	REAL250004973436	0	31	0.0	-75.89	292.70	-0.57	-76.46
NCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)O1	REAL250004973436	1	30	-1.0	-50.00	289.22	-0.98	-50.98
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C12CCC(CC1)[NH2+]2	REAL250004973437	0	35	0.0	-42.25	298.41	1.22	-41.03
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1(F)CC[NH2+]C1	REAL250004973438	0	31	0.0	-52.80	279.07	0.31	-52.49
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973439	0	29	-1.0	-44.89	265.66	-1.29	-46.18
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973439	1	30	0.0	-42.37	268.75	-0.96	-43.33
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CC1	REAL250004973440	0	34	0.0	-39.17	293.64	0.87	-38.30
COCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973441	0	30	-1.0	-42.75	280.07	-2.97	-45.72
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1C[NH2+]CC12CC2	REAL250004973442	0	35	0.0	-56.76	303.79	1.42	-55.34
NC(CC(F)F)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973443	0	29	-1.0	-40.87	279.07	-0.84	-41.71
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973444	0	36	0.0	-65.68	297.18	0.28	-65.40
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CC12CC[NH2+]C2	REAL250004973445	0	35	0.0	-65.94	305.75	1.58	-64.36
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)C[NH2+]C1	REAL250004973446	0	31	0.0	-51.84	275.51	-0.01	-51.85
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973447	0	31	0.0	-59.04	283.17	-1.53	-60.57
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973448	0	29	0.0	-41.27	278.35	0.93	-40.34
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973448	1	28	-1.0	-44.77	275.38	-0.45	-45.22
CN1N=C(N)C=C1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973449	0	30	-1.0	-43.76	284.23	0.12	-43.64
CN1N=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)C=C1N	REAL250004973450	0	30	-1.0	-54.40	287.40	-0.40	-54.80
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973451	0	36	0.0	-38.88	311.89	1.87	-37.01
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CCC1	REAL250004973452	0	34	0.0	-44.85	291.98	1.28	-43.57
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973453	0	33	0.0	-38.01	289.49	0.93	-37.08
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973454	0	36	0.0	-37.71	310.99	1.69	-36.02
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973455	0	34	0.0	-35.98	299.48	1.66	-34.32
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973456	0	34	0.0	-61.26	293.25	1.09	-60.17
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)[C@@H]1C[NH2+]CCO1	REAL250004973457	0	32	0.0	-59.98	283.89	-0.14	-60.12
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)[C@@H]1CNCCO1	REAL250004973457	1	31	-1.0	-47.28	280.71	-1.49	-48.77
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)=N1	REAL250004973458	0	29	-1.0	-52.29	279.93	0.16	-52.13
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CCC1	REAL250004973459	0	34	0.0	-42.49	292.70	0.23	-42.26
NC(CC1CC1)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973460	0	33	-1.0	-41.61	299.23	0.29	-41.32
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973460	1	34	0.0	-42.65	300.19	0.59	-42.06
CC(C)CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997638	0	42	0.0	-55.57	334.91	0.67	-54.90
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997639	0	37	0.0	-61.73	312.42	1.17	-60.56
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CC[NH2+]CC1	REAL250004997640	0	41	0.0	-77.60	343.15	2.66	-74.94
N#CCCCS(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004997641	0	34	0.0	-75.74	297.66	-0.31	-76.05
N#CCCCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004997642	0	34	0.0	-57.33	296.71	0.38	-56.95
N#CCCCS(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004997643	0	35	0.0	-57.66	300.05	-2.30	-59.96
CC(C)OC[C@H](N)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997644	0	36	-1.0	-49.38	322.09	-1.86	-51.24
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004997645	0	34	0.0	-46.19	288.24	-0.27	-46.46
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004997646	0	37	0.0	-72.54	311.81	0.15	-72.39
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004997647	0	37	0.0	-50.77	300.94	0.13	-50.64
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004997648	0	37	0.0	-61.23	305.28	-0.07	-61.30
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCCCC[C@H]1[NH3+]	REAL250004997649	0	40	0.0	-51.57	318.50	0.48	-51.09
N#CCCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004997650	0	37	0.0	-74.45	312.68	0.21	-74.24
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CCCC#N)CC[NH2+]1	REAL250004997651	0	37	0.0	-69.02	312.20	1.21	-67.81
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=NC2=C1CCN2	REAL250004997652	0	33	-1.0	-55.57	301.60	1.11	-54.46
N#CCCCS(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250004997653	0	36	0.0	-64.55	302.70	1.25	-63.30
N#CCCCS(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250004997654	0	38	0.0	-43.39	324.29	2.08	-41.31
CC(C)(C(=O)[N-]S(=O)(=O)CCCC#N)N1C=C(N)C=N1	REAL250004997655	0	36	-1.0	-54.01	324.06	-0.41	-54.42
CC(C)(C(=O)[N-]S(=O)(=O)CCCC#N)N1C=CC(N)=N1	REAL250004997656	0	36	-1.0	-53.27	323.82	0.58	-52.69
N#CCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250004997657	0	38	0.0	-47.77	315.68	1.33	-46.44
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004997658	0	38	0.0	-55.66	324.39	-0.43	-56.09
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004997659	0	35	0.0	-72.12	298.87	-0.89	-73.01
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004997660	0	32	0.0	-49.65	278.28	0.31	-49.34
N#CCCCS(=O)(=O)[N-]C(=O)C=CC1CCC[NH2+]C1	REAL250004997661	0	38	0.0	-76.87	326.03	1.85	-75.02
N#CCCCS(=O)(=O)[N-]C(=O)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004997662	0	36	0.0	-61.24	306.50	-0.99	-62.23
N#CCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCOC1	REAL250004997663	0	38	0.0	-66.04	309.76	-0.77	-66.81
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004997664	0	32	0.0	-55.45	279.42	-1.17	-56.62
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997665	0	30	-1.0	-47.78	297.00	-0.75	-48.53
CC1=C(C(=O)[N-]S(=O)(=O)CCCC#N)OC(C[NH3+])=C1	REAL250004997666	0	34	0.0	-86.23	309.95	-0.46	-86.69
CC1=C(C(=O)[N-]S(=O)(=O)CCCC#N)OC(CN)=C1	REAL250004997666	1	33	-1.0	-57.94	306.48	-0.87	-58.81
CN1N=CC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997667	0	34	0.0	-51.53	304.21	-1.02	-52.55
N#CCCCS(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004997668	0	37	0.0	-58.64	325.22	1.99	-56.65
N#CCCCS(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250004997669	0	38	0.0	-64.54	323.22	1.75	-62.79
N#CCCCS(=O)(=O)[N-]C(=O)C1=C(CN)OC=N1	REAL250004997670	0	29	-1.0	-58.66	279.50	-5.06	-63.72
N#CCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004997670	1	30	0.0	-60.18	282.97	-4.67	-64.85
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004997671	0	31	0.0	-62.96	287.99	-0.80	-63.76
N#CCCCS(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004997672	0	38	0.0	-62.44	312.94	1.43	-61.01
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997673	0	38	0.0	-66.85	328.66	1.74	-65.11
N#CCCCS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[C@H]1[NH3+]	REAL250004997674	0	40	0.0	-73.59	318.88	0.66	-72.93
CN1N=CC(N)=C1CCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997675	0	36	-1.0	-51.77	327.68	-0.37	-52.14
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004997676	0	32	0.0	-50.83	276.86	0.22	-50.61
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997677	0	37	0.0	-58.26	312.70	1.05	-57.21
N#CCCCS(=O)(=O)[N-]C(=O)C1=NN(CCC[NH3+])C=C1	REAL250004997678	0	37	0.0	-95.22	334.41	-0.58	-95.80
N#CCCCS(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004997679	0	35	0.0	-41.09	288.21	1.74	-39.35
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004997680	0	35	0.0	-64.87	291.66	0.59	-64.28
N#CCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004997681	0	35	0.0	-55.42	298.09	1.30	-54.12
N#CCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004997682	0	34	0.0	-71.11	291.21	0.51	-70.60
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1	REAL250004997683	0	30	-1.0	-58.99	283.41	0.63	-58.36
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1	REAL250004997684	0	30	-1.0	-59.52	283.28	0.65	-58.87
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004997685	0	34	0.0	-91.99	309.13	0.80	-91.19
N#CCCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004997686	0	34	0.0	-67.69	291.07	0.47	-67.22
N#CCCCS(=O)(=O)[N-]C(=O)[C@H](N)CC1=CC=CC=C1	REAL250004997687	0	36	-1.0	-53.32	324.46	1.17	-52.15
CC(C)CC(N)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997688	0	35	-1.0	-49.76	305.70	-0.54	-50.30
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997688	1	36	0.0	-49.60	306.79	-0.25	-49.85
N#CCCCS(=O)(=O)[N-]C(=O)C(N)CC(N)=O	REAL250004997689	0	30	-1.0	-52.73	282.78	-5.70	-58.43
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1N	REAL250004997690	0	30	-1.0	-54.34	278.68	0.93	-53.41
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997691	0	39	0.0	-47.35	323.87	1.81	-45.54
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H](N)C1=CC=CC=C1	REAL250004997692	0	33	-1.0	-54.62	303.01	0.40	-54.22
N#CCCCS(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004997693	0	39	0.0	-80.56	336.11	0.85	-79.71
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997694	0	35	-1.0	-53.00	295.67	-0.40	-53.40
N#CCCCS(=O)(=O)[N-]C(=O)C1(N)CCCC1	REAL250004997695	0	33	-1.0	-55.27	288.01	-0.62	-55.89
N#CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004997695	1	34	0.0	-59.61	292.02	-0.43	-60.04
N#CCCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC=C1	REAL250004997696	0	37	0.0	-45.96	323.88	1.58	-44.38
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004997697	0	34	0.0	-81.12	309.13	0.79	-80.33
N#CCCCS(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004997698	0	36	0.0	-78.27	314.62	0.07	-78.20
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCCC#N)C=C1N	REAL250004997699	0	33	-1.0	-59.46	301.19	1.40	-58.06
CC1=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=CC=C1N	REAL250004997700	0	33	-1.0	-60.47	301.06	1.41	-59.06
N#CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=C1	REAL250004997701	0	33	-1.0	-54.72	305.79	1.23	-53.49
N#CCCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(N)=C1	REAL250004997702	0	33	-1.0	-54.85	305.79	1.22	-53.63
N#CCCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004997703	0	37	0.0	-68.02	308.87	1.20	-66.82
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004997704	0	32	0.0	-48.09	282.35	0.56	-47.53
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2NCCC2=C1	REAL250004997705	0	34	-1.0	-59.95	308.28	1.96	-57.99
CC(N)(C(=O)[N-]S(=O)(=O)CCCC#N)C1CC1	REAL250004997706	0	33	-1.0	-54.29	290.49	-0.29	-54.58
CC([NH3+])(C(=O)[N-]S(=O)(=O)CCCC#N)C1CC1	REAL250004997706	1	34	0.0	-57.44	292.69	0.05	-57.39
CCCC(C)(N)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997707	0	35	-1.0	-53.76	302.46	-0.55	-54.31
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997707	1	36	0.0	-55.96	305.07	-0.13	-56.09
N#CCCCS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250004997708	0	38	0.0	-69.85	318.04	1.83	-68.02
N#CCCCS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004997709	0	31	0.0	-70.68	287.53	-4.43	-75.11
N#CCCCS(=O)(=O)[N-]C(=O)CNC(=O)CN	REAL250004997709	1	30	-1.0	-50.29	284.23	-4.84	-55.13
N#CCCCS(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004997710	0	36	0.0	-67.75	304.61	-1.64	-69.39
N#CCCCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004997711	0	34	0.0	-47.40	303.66	1.44	-45.96
N#CCCCS(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004997712	0	37	0.0	-64.28	305.30	-0.04	-64.32
N#CCCCS(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004997713	0	34	0.0	-57.50	303.53	1.15	-56.35
N#CCCCS(=O)(=O)[N-]C(=O)CNC1=CC=CC=C1	REAL250004997714	0	33	-1.0	-50.56	303.58	1.65	-48.91
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997715	0	36	0.0	-57.63	310.71	0.97	-56.66
COC1(C(=O)[N-]S(=O)(=O)CCCC#N)CC[NH2+]CC1	REAL250004997716	0	38	0.0	-56.36	310.10	-0.73	-57.09
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004997717	0	34	0.0	-45.64	291.19	0.78	-44.86
CSCC[C@@H](N)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997718	0	33	-1.0	-53.71	309.77	-0.61	-54.32
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997718	1	34	0.0	-53.43	312.85	-0.28	-53.71
N#CCCCS(=O)(=O)[N-]C(=O)[C@H](N)C1=CC=CC=C1	REAL250004997719	0	33	-1.0	-52.17	303.04	0.40	-51.77
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004997720	0	34	0.0	-45.64	291.19	0.77	-44.87
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997721	0	33	-1.0	-53.76	309.80	-0.61	-54.37
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997721	1	34	0.0	-53.45	312.85	-0.28	-53.73
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997722	0	35	-1.0	-52.77	299.14	-0.24	-53.01
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997722	1	36	0.0	-50.19	302.27	0.07	-50.12
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004997723	0	32	0.0	-75.87	285.11	0.55	-75.32
N#CCCCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004997724	0	34	0.0	-44.44	292.73	0.81	-43.63
N#CCCCS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]C1	REAL250004997725	0	40	0.0	-73.96	331.14	1.91	-72.05
N#CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004997726	0	32	0.0	-70.98	283.27	-0.80	-71.78
N#CCCCS(=O)(=O)[N-]C(=O)C1CNCCO1	REAL250004997726	1	31	-1.0	-56.23	280.10	-2.16	-58.39
N#CCCCS(=O)(=O)[N-]C(=O)C(N)CC1=CC=CC=C1	REAL250004997727	0	36	-1.0	-50.37	326.78	1.19	-49.18
N#CCCCS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]CC1	REAL250004997728	0	40	0.0	-76.09	331.30	1.93	-74.16
N#CCCCS(=O)(=O)[N-]C(=O)COC1CCC[NH2+]C1	REAL250004997729	0	38	0.0	-75.87	325.43	0.84	-75.03
N#CCCCS(=O)(=O)[N-]C(=O)C1CSCN1	REAL250004997730	0	28	-1.0	-48.16	270.78	-1.66	-49.82
N#CCCCS(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004997730	1	29	0.0	-46.76	274.07	-0.26	-47.02
COCCC(N)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997731	0	33	-1.0	-50.45	300.66	-2.75	-53.20
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997731	1	34	0.0	-52.58	301.79	-2.44	-55.02
CCCCC(N)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997732	0	35	-1.0	-49.62	309.98	-0.26	-49.88
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997732	1	36	0.0	-50.36	311.11	0.04	-50.32
N#CCCCS(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1	REAL250004997733	0	33	-1.0	-52.18	303.03	0.39	-51.79
N#CCCCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004997734	0	37	0.0	-54.85	308.80	1.18	-53.67
N#CCCCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC=C1	REAL250004997735	0	37	0.0	-66.34	325.15	1.22	-65.12
CC1(C(=O)[N-]S(=O)(=O)CCCC#N)CC[NH2+]CC1	REAL250004997736	0	37	0.0	-59.00	304.92	0.86	-58.14
CC1(C(=O)[N-]S(=O)(=O)CCCC#N)CCC[NH2+]C1	REAL250004997737	0	37	0.0	-48.31	304.91	1.10	-47.21
CC1(C(=O)[N-]S(=O)(=O)CCCC#N)CC[NH2+]C1	REAL250004997738	0	34	0.0	-60.71	291.74	0.22	-60.49
CCC1(C(=O)[N-]S(=O)(=O)CCCC#N)CC[NH2+]C1	REAL250004997739	0	37	0.0	-56.18	306.33	1.50	-54.68
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(N)=C1	REAL250004997740	0	30	-1.0	-53.58	288.84	0.74	-52.84
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004997741	0	37	0.0	-82.32	311.80	0.17	-82.15
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004997742	0	37	0.0	-64.24	305.29	-0.04	-64.28
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997743	0	36	0.0	-45.43	299.46	-0.05	-45.48
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)N=C1	REAL250004997744	0	29	-1.0	-55.97	278.27	-0.27	-56.24
N#CCCCS(=O)(=O)[N-]C(=O)C1COCCN1	REAL250004997745	0	31	-1.0	-51.77	280.07	-2.96	-54.73
CC1(C(=O)[N-]S(=O)(=O)CCCC#N)CCC[NH2+]1	REAL250004997746	0	34	0.0	-54.43	291.21	0.67	-53.76
N#CCCCS(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004997747	0	35	0.0	-45.47	300.24	-0.92	-46.39
N#CCCCS(=O)(=O)[N-]C(=O)CC1COCCN1	REAL250004997747	1	34	-1.0	-54.81	299.67	-2.03	-56.84
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1COCCN1	REAL250004997748	0	31	-1.0	-51.14	279.36	-3.02	-54.16
N#CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(N)S1	REAL250004997749	0	26	-1.0	-56.69	269.71	-1.21	-57.90
N#CCCCS(=O)(=O)[N-]C(=O)C1=CSC(CN)=N1	REAL250004997750	0	29	-1.0	-57.74	291.91	-2.71	-60.45
N#CCCCS(=O)(=O)[N-]C(=O)C1=CSC(C[NH3+])=N1	REAL250004997750	1	30	0.0	-86.71	295.38	-2.32	-89.03
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997751	0	36	0.0	-67.58	305.72	-0.53	-68.11
N#CCCCS(=O)(=O)[N-]C(=O)CNCC(F)(F)F	REAL250004997752	0	29	-1.0	-51.76	287.75	-1.02	-52.78
CC1=C(C(=O)[N-]S(=O)(=O)CCCC#N)SC(N)=N1	REAL250004997753	0	29	-1.0	-55.92	286.77	-0.64	-56.56
CSCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997754	0	37	0.0	-48.49	330.46	0.56	-47.93
C=CCC1(C(=O)[N-]S(=O)(=O)CCCC#N)CCC[NH2+]1	REAL250004997755	0	38	0.0	-51.79	321.04	2.27	-49.52
N#CCCCS(=O)(=O)[N-]C(=O)CN1CCNCC1=O	REAL250004997756	0	34	-1.0	-63.14	306.45	-2.13	-65.27
N#CCCCS(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004997757	0	37	0.0	-44.60	303.11	1.17	-43.43
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1O	REAL250004997758	0	31	-1.0	-60.91	292.04	-0.98	-61.89
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004997759	0	31	0.0	-86.18	292.06	-1.10	-87.28
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(CN)O1	REAL250004997759	1	30	-1.0	-57.72	288.60	-1.51	-59.23
N#CCCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004997760	0	35	0.0	-51.24	296.25	0.80	-50.44
N#CCCCS(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004997761	0	31	0.0	-61.77	279.13	-0.24	-62.01
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997762	0	36	0.0	-67.31	304.18	-1.95	-69.26
N#CCCCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CCCO1	REAL250004997763	0	38	0.0	-48.31	328.07	0.22	-48.09
N#CCCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004997764	0	34	0.0	-45.82	293.02	0.28	-45.54
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1N	REAL250004997765	0	30	-1.0	-49.46	284.47	1.00	-48.46
CC1=CC=CC=C1C(N)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997766	0	36	-1.0	-53.98	315.89	1.43	-52.55
CC1=CC=C(C(N)C(=O)[N-]S(=O)(=O)CCCC#N)C=C1	REAL250004997767	0	36	-1.0	-52.51	324.44	1.08	-51.43
N#CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004997768	0	35	0.0	-63.99	303.16	0.87	-63.12
N#CCCCS(=O)(=O)[N-]C(=O)C(N)CC(F)F	REAL250004997769	0	29	-1.0	-51.19	277.33	-1.59	-52.78
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997770	0	36	0.0	-73.25	296.56	-0.37	-73.62
N#CCCCS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004997771	0	35	0.0	-65.70	305.17	1.07	-64.63
N#CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(F)F	REAL250004997772	0	34	0.0	-78.06	300.28	0.57	-77.49
N#CCCCS(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250004997773	0	38	0.0	-53.88	325.16	2.15	-51.73
N#CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1	REAL250004997774	0	32	0.0	-75.31	299.47	-1.99	-77.30
N#CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(CN)N=C1	REAL250004997774	1	31	-1.0	-51.14	296.00	-2.39	-53.53
CN1N=C(N)C=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997775	0	30	-1.0	-53.65	283.58	-0.40	-54.05
CN1N=C(C(=O)[N-]S(=O)(=O)CCCC#N)C=C1N	REAL250004997776	0	30	-1.0	-62.23	286.78	-0.92	-63.15
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997777	0	33	-1.0	-57.24	299.41	1.25	-55.99
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997778	0	42	0.0	-44.82	338.49	2.17	-42.65
CNC(C(=O)[N-]S(=O)(=O)CCCC#N)C1=CN(C)N=C1	REAL250004997779	0	36	-1.0	-57.12	329.87	-1.02	-58.14
C[NH2+]C(C(=O)[N-]S(=O)(=O)CCCC#N)C1=CN(C)N=C1	REAL250004997779	1	37	0.0	-51.10	329.03	0.21	-50.89
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997780	0	38	0.0	-67.28	323.00	-0.55	-67.83
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997781	0	38	-1.0	-49.88	323.93	0.12	-49.76
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997781	1	39	0.0	-49.60	325.01	0.41	-49.19
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997782	0	36	0.0	-46.78	311.28	1.32	-45.46
N#CCCCS(=O)(=O)[N-]C(=O)C(N)CC1=NC=CC=N1	REAL250004997783	0	34	-1.0	-57.09	315.32	-1.63	-58.72
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCCC#N)CCC1	REAL250004997784	0	34	0.0	-55.99	289.74	0.76	-55.23
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997785	0	36	0.0	-45.61	310.37	1.16	-44.45
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997786	0	34	0.0	-43.98	298.86	1.12	-42.86
N#CCCCS(=O)(=O)[N-]C(=O)C(N)C1=CSC=N1	REAL250004997787	0	29	-1.0	-58.56	290.66	-2.69	-61.25
N#CCCCS(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004997788	0	35	0.0	-74.22	303.15	-0.24	-74.46
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997789	0	37	0.0	-61.93	307.57	1.06	-60.87
N#CCCCS(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=N1	REAL250004997790	0	33	0.0	-89.03	308.68	-2.80	-91.83
N#CCCCS(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004997791	0	34	0.0	-69.18	292.63	0.50	-68.68
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004997792	0	32	0.0	-70.97	283.27	-0.80	-71.77
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CNCCO1	REAL250004997792	1	31	-1.0	-56.41	280.08	-2.16	-58.57
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(N)=N1	REAL250004997793	0	29	-1.0	-59.76	279.31	-0.38	-60.14
N#CCCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004997794	0	34	0.0	-48.39	290.86	-0.42	-48.81
CC1(C(=O)[N-]S(=O)(=O)CCCC#N)C[NH2+]CCO1	REAL250004997795	0	35	0.0	-49.93	297.28	-1.05	-50.98
CC1(C(=O)[N-]S(=O)(=O)CCCC#N)CNCCO1	REAL250004997795	1	34	-1.0	-50.00	294.20	-2.41	-52.41
N#CCCCS(=O)(=O)[N-]C(=O)C1CNC2=CC=CC=C21	REAL250004997796	0	34	-1.0	-55.73	307.73	1.64	-54.09
N#CCCCS(=O)(=O)[N-]C(=O)C(N)CC1CC1	REAL250004997797	0	33	-1.0	-49.63	299.12	-0.31	-49.94
N#CCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004997797	1	34	0.0	-50.02	299.57	0.05	-49.97
N#CCCCS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004997798	0	37	0.0	-70.53	315.06	1.27	-69.26
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CC2=C1	REAL250004997799	0	35	0.0	-86.30	312.22	2.08	-84.22
N#CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(N)C=N1	REAL250004997800	0	28	-1.0	-58.31	274.02	-2.25	-60.56
C=CCCCC(N)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997801	0	36	-1.0	-52.68	320.87	0.27	-52.41
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997801	1	37	0.0	-50.87	323.95	0.60	-50.27
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004997802	0	32	0.0	-70.98	283.27	-0.80	-71.78
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1CNCCO1	REAL250004997802	1	31	-1.0	-56.40	280.09	-2.16	-58.56
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997803	0	39	0.0	-45.37	315.78	0.33	-45.04
N#CCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004997804	0	37	0.0	-63.83	304.84	0.96	-62.87
N#CCCCS(=O)(=O)[N-]C(=O)C(N)C1CCC1	REAL250004997805	0	33	-1.0	-53.18	292.99	-0.51	-53.69
N#CCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004997805	1	34	0.0	-50.75	296.03	-0.16	-50.91
N#CCCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1N	REAL250004997806	0	33	-1.0	-53.09	302.40	1.32	-51.77
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCNC2=C1	REAL250004997807	0	34	-1.0	-60.44	308.29	1.95	-58.49
CC1(C(=O)[N-]S(=O)(=O)CCCC#N)CCCC[NH2+]1	REAL250004997808	0	37	0.0	-56.09	303.97	1.27	-54.82
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=N1	REAL250004997809	0	29	-1.0	-61.10	279.17	-1.25	-62.35
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004997810	0	34	0.0	-47.56	300.63	0.83	-46.73
N#CCCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004997811	0	37	0.0	-75.66	302.52	0.96	-74.70
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004997812	0	37	0.0	-46.44	312.51	1.29	-45.15
N#CCCCS(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004997813	0	37	0.0	-59.90	302.22	1.04	-58.86
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004997814	0	33	0.0	-73.42	304.46	-1.04	-74.46
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(CN)=C1	REAL250004997814	1	32	-1.0	-54.06	301.00	-1.44	-55.50
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997815	0	36	0.0	-71.25	314.86	1.17	-70.08
CC([NH3+])C1=CC=C(C(=O)[N-]S(=O)(=O)CCCC#N)C=C1	REAL250004997816	0	37	0.0	-91.18	326.81	1.53	-89.65
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCN2	REAL250004997817	0	34	-1.0	-58.68	306.24	1.89	-56.79
N#CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=N1	REAL250004997818	0	32	-1.0	-60.63	299.28	-0.40	-61.03
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=C1	REAL250004997819	0	33	-1.0	-59.05	303.31	1.55	-57.50
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997820	0	38	-1.0	-53.01	325.61	0.23	-52.78
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997820	1	39	0.0	-50.54	328.70	0.55	-49.99
N#CCCCS(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004997821	0	37	0.0	-61.81	307.90	0.00	-61.81
N#CCCCS(=O)(=O)[N-]C(=O)C1CC2CCC1[NH2+]C2	REAL250004997822	0	38	0.0	-66.02	307.50	1.32	-64.70
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997823	0	39	0.0	-45.39	315.78	0.32	-45.07
CC1(C)C[NH2+]C(CC(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004997824	0	40	0.0	-44.29	332.84	1.82	-42.47
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CSCN1	REAL250004997825	0	28	-1.0	-47.50	269.59	-1.63	-49.13
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004997825	1	29	0.0	-45.62	274.29	-0.22	-45.84
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997826	0	34	0.0	-49.12	288.13	0.55	-48.57
N#CCCCS(=O)(=O)[N-]C(=O)C1(C2CC[NH2+]CC2)CC1	REAL250004997827	0	41	0.0	-62.59	336.72	2.58	-60.01
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O	REAL250004997828	0	30	-1.0	-52.72	282.78	-5.70	-58.42
CC1CCC(N)(C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004997829	0	36	-1.0	-52.84	308.73	-0.01	-52.85
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004997829	1	37	0.0	-59.69	311.89	0.23	-59.46
CC1(C)CCCC1(N)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997830	0	39	-1.0	-52.48	319.64	0.71	-51.77
CC1(C)CCCC1([NH3+])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997830	1	40	0.0	-58.28	320.58	0.89	-57.39
N#CCCCS(=O)(=O)[N-]C(=O)C1NOC2CCCC21	REAL250004997831	0	35	-1.0	-53.12	300.11	-0.26	-53.38
N#CCCCS(=O)(=O)[N-]C(=O)C(N)C1CCOC1	REAL250004997832	0	34	-1.0	-48.23	301.11	-2.42	-50.65
N#CCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004997832	1	35	0.0	-50.99	302.85	-2.10	-53.09
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997833	0	39	0.0	-46.65	320.39	0.48	-46.17
N#CCCCS(=O)(=O)[N-]C(=O)CC[C@@H]1CCCC[NH2+]1	REAL250004997834	0	40	0.0	-63.81	331.37	2.18	-61.63
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC[NH3+])C=C1	REAL250004997835	0	37	0.0	-94.34	330.64	1.58	-92.76
COC(=O)CC[C@@H](N)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997836	0	35	-1.0	-57.82	320.52	-1.03	-58.85
COC(=O)CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997836	1	36	0.0	-60.10	323.57	-0.70	-60.80
COC(=O)C[C@@H](N)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997837	0	32	-1.0	-49.88	300.55	-1.76	-51.64
N#CCCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCCC1	REAL250004997838	0	40	0.0	-69.55	331.00	1.02	-68.53
N#CCCCS(=O)(=O)[N-]C(=O)C1NCCC2=C1C=CO2	REAL250004997839	0	34	-1.0	-57.56	308.01	-0.29	-57.85
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004997840	0	32	0.0	-46.41	279.38	-2.90	-49.31
N#CCCCS(=O)(=O)[N-]C(=O)C1C2NCCOC21	REAL250004997841	0	32	-1.0	-51.85	279.38	-2.31	-54.16
N#CCCCS(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004997841	1	33	0.0	-47.92	279.33	-0.88	-48.80
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997842	0	34	0.0	-45.94	300.17	-2.34	-48.28
N#CCCCS(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004997843	0	35	0.0	-65.10	299.96	1.25	-63.85
COC(=O)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997844	0	36	0.0	-49.26	318.87	-0.62	-49.88
CC1CCCC1(N)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997845	0	36	-1.0	-54.12	304.08	-0.14	-54.26
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997845	1	37	0.0	-60.36	306.20	0.16	-60.20
CC1=NSC(C(=O)[N-]S(=O)(=O)CCCC#N)=C1N	REAL250004997846	0	29	-1.0	-52.44	285.05	-0.98	-53.42
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997847	0	37	0.0	-65.03	307.60	0.68	-64.35
CN1N=NC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997848	0	33	0.0	-49.38	299.95	-2.58	-51.96
CN1N=NC(CN)=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997848	1	32	-1.0	-49.07	296.48	-2.98	-52.05
CC1(C)CC[NH2+]CC1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997849	0	40	0.0	-67.67	316.21	1.22	-66.45
N#CCCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250004997850	0	33	0.0	-80.37	304.15	-1.01	-81.38
N#CCCCS(=O)(=O)[N-]C(=O)C(N)CC(F)(F)F	REAL250004997851	0	29	-1.0	-48.29	280.96	-1.36	-49.65
N#CCCCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1CCOC1	REAL250004997852	0	38	0.0	-63.93	317.83	-1.04	-64.97
N#CCCCS(=O)(=O)[N-]C(=O)CC[C@H]1CCCC[NH2+]1	REAL250004997853	0	40	0.0	-63.85	331.36	2.18	-61.67
CC1(C)CCC(N)(C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004997854	0	39	-1.0	-50.10	320.49	0.27	-49.83
CC1(C)CCC([NH3+])(C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004997854	1	40	0.0	-59.46	329.76	0.66	-58.80
N#CCCCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2	REAL250004997855	0	36	0.0	-79.76	315.52	-1.74	-81.50
COC1CC(N)(C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004997856	0	34	-1.0	-49.88	303.87	-2.29	-52.17
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004997856	1	35	0.0	-63.59	307.27	-2.00	-65.59
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C[NH3+]	REAL250004997857	0	40	0.0	-62.47	318.99	0.62	-61.85
N#CCCCS(=O)(=O)[N-]C(=O)CC(C[NH3+])C1CCC1	REAL250004997858	0	40	0.0	-57.94	329.17	1.12	-56.82
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004997859	0	34	0.0	-70.04	304.55	0.53	-69.51
N#CCCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004997860	0	35	0.0	-82.03	303.91	-1.14	-83.17
N#CCCCS(=O)(=O)[N-]C(=O)C1=C2C[NH2+]CCN2C=N1	REAL250004997861	0	35	0.0	-78.20	309.49	1.06	-77.14
N#CCCCS(=O)(=O)[N-]C(=O)C1=C2CNCCN2C=N1	REAL250004997861	1	34	-1.0	-63.42	306.38	-0.30	-63.72
N#CCCCS(=O)(=O)[N-]C(=O)[C@H](N)CC1=CC=CC=N1	REAL250004997862	0	35	-1.0	-53.33	320.02	-0.18	-53.51
N#CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCC2	REAL250004997863	0	38	0.0	-64.49	316.52	1.34	-63.15
N#CCCCS(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004997864	0	37	0.0	-65.49	315.55	1.48	-64.01
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997865	0	35	-1.0	-52.86	308.06	-0.29	-53.15
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997865	1	36	0.0	-50.37	311.14	0.04	-50.33
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CC=NC=C1	REAL250004997866	0	35	-1.0	-52.42	319.40	-0.61	-53.03
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(N)=C1	REAL250004997867	0	29	-1.0	-55.12	278.65	-0.26	-55.38
N#CCCCS(=O)(=O)[N-]C(=O)C(N)CC1CC=CCC1	REAL250004997868	0	40	-1.0	-49.69	339.72	1.30	-48.39
N#CCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC=CCC1	REAL250004997868	1	41	0.0	-49.81	340.76	1.59	-48.22
N#CCCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOC1	REAL250004997869	0	38	0.0	-74.92	320.23	-1.65	-76.57
C[C@@]1(CCC(=O)[N-]S(=O)(=O)CCCC#N)CCC[NH2+]1	REAL250004997870	0	40	0.0	-62.18	330.18	1.68	-60.50
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCCC#N)CC(OC)C1	REAL250004997871	0	38	0.0	-60.31	323.14	-0.26	-60.57
N#CCCCS(=O)(=O)[N-]C(=O)[C@@]1(N)CC[C@H](O)C1	REAL250004997872	0	34	-1.0	-54.43	297.91	-4.07	-58.50
N#CCCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004997872	1	35	0.0	-58.48	301.14	-3.81	-62.29
CC1(C)CCC(C(=O)[N-]S(=O)(=O)CCCC#N)[NH2+]C1	REAL250004997873	0	40	0.0	-44.46	325.50	1.87	-42.59
CC1(C(N)C(=O)[N-]S(=O)(=O)CCCC#N)CC1	REAL250004997874	0	33	-1.0	-50.22	295.40	-0.78	-51.00
N#CCCCS(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004997875	0	33	0.0	-53.84	289.62	-1.66	-55.50
N#CCCCS(=O)(=O)[N-]C(=O)C12COC(CN1)C2	REAL250004997875	1	32	-1.0	-52.84	286.09	-2.86	-55.70
N#CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC12CCC2	REAL250004997876	0	41	0.0	-65.36	324.07	2.00	-63.36
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004997877	0	34	0.0	-73.31	293.59	-0.48	-73.79
N#CCCCS(=O)(=O)[N-]C(=O)C(N)CN1C=NC=N1	REAL250004997878	0	32	-1.0	-52.85	298.75	0.18	-52.67
N#CCCCS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004997879	0	32	0.0	-72.47	282.52	0.53	-71.94
N#CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CNN=C21	REAL250004997880	0	35	0.0	-69.92	308.48	-0.90	-70.82
N#CCCCS(=O)(=O)[N-]C(=O)C1CNCC2=CNN=C21	REAL250004997880	1	34	-1.0	-58.62	305.32	-2.28	-60.90
N#CCCCS(=O)(=O)[N-]C(=O)C1CC2CC1CC2[NH3+]	REAL250004997881	0	38	0.0	-86.16	313.77	0.48	-85.68
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004997882	0	34	0.0	-67.69	291.07	0.49	-67.20
N#CCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CS1	REAL250004997883	0	31	0.0	-50.05	294.10	-0.25	-50.30
N#CCCCS(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004997884	0	35	0.0	-74.73	308.67	0.13	-74.60
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004997885	0	38	0.0	-66.22	321.52	1.73	-64.49
N#CCCCS(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250004997886	0	38	0.0	-50.00	307.44	1.43	-48.57
CC1=C(C(N)C(=O)[N-]S(=O)(=O)CCCC#N)C=NN1C	REAL250004997887	0	36	-1.0	-55.36	324.15	-1.39	-56.75
COC1C[NH2+]CCC1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997888	0	38	0.0	-63.70	315.92	0.27	-63.43
N#CCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004997889	0	31	0.0	-56.57	288.46	-1.21	-57.78
N#CCCCS(=O)(=O)[N-]C(=O)C1=C(CN)OC=C1	REAL250004997889	1	30	-1.0	-57.64	285.01	-1.62	-59.26
N#CCCCS(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C[NH2+]1	REAL250004997890	0	41	0.0	-43.76	339.90	2.53	-41.23
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004997891	0	38	0.0	-45.80	315.37	1.73	-44.07
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004997892	0	37	0.0	-68.08	311.93	1.09	-66.99
N#CCCCS(=O)(=O)[N-]C(=O)C[C@@H]1CC[C@H]([NH3+])CC1	REAL250004997893	0	40	0.0	-76.73	323.01	1.02	-75.71
N#CCCCS(=O)(=O)[N-]C(=O)C[C@@H]1CC2(CC2)C[NH2+]1	REAL250004997894	0	38	0.0	-44.18	324.69	2.01	-42.17
CC1=NC(N)=NC=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997895	0	31	-1.0	-51.03	289.89	0.73	-50.30
N#CCCCS(=O)(=O)[N-]C(=O)C(N)C1CC(F)(F)C1	REAL250004997896	0	33	-1.0	-48.17	307.67	-0.42	-48.59
N#CCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC(F)(F)C1	REAL250004997896	1	34	0.0	-56.44	303.62	0.04	-56.40
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004997897	0	34	-1.0	-51.94	303.63	-2.30	-54.24
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004997897	1	35	0.0	-56.75	306.88	-2.05	-58.80
CC(C)(C(=O)[N-]S(=O)(=O)CCCC#N)C1=CC[NH2+]CC1	REAL250004997898	0	41	0.0	-64.89	334.72	2.04	-62.85
CC1=NN(C)C=C1C(N)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997899	0	36	-1.0	-53.23	325.60	-1.04	-54.27
N#CCCCS(=O)(=O)[N-]C(=O)C(N)CC1CCOC1	REAL250004997900	0	37	-1.0	-53.23	315.92	-1.55	-54.78
N#CCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOC1	REAL250004997900	1	38	0.0	-51.87	320.65	-1.29	-53.16
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997901	0	37	0.0	-47.23	301.35	1.22	-46.01
N#CCCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CCSC1	REAL250004997902	0	35	0.0	-44.88	306.24	0.03	-44.85
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004997903	0	37	0.0	-68.06	311.92	1.09	-66.97
N#CCCCS(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004997904	0	31	0.0	-79.65	294.65	-0.92	-80.57
N#CCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004997905	0	34	0.0	-45.85	293.02	0.28	-45.57
N#CCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004997906	0	34	0.0	-45.88	293.52	0.27	-45.61
N#CCCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004997907	0	34	0.0	-45.37	298.67	0.80	-44.57
C=C(F)C1(CC(=O)[N-]S(=O)(=O)CCCC#N)C[NH2+]C1	REAL250004997908	0	35	0.0	-64.56	305.85	0.43	-64.13
CC1(C)[NH2+]CCC1CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997909	0	40	0.0	-65.39	326.79	1.46	-63.93
C=CC1(CC(=O)[N-]S(=O)(=O)CCCC#N)CC[NH2+]CC1	REAL250004997910	0	41	0.0	-70.27	325.89	1.69	-68.58
N#CCCCS(=O)(=O)[N-]C(=O)C1CC2(CCCC2)C[NH2+]1	REAL250004997911	0	41	0.0	-47.16	334.11	2.11	-45.05
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CCCC#N)C[NH2+]1	REAL250004997912	0	37	0.0	-47.06	306.01	1.30	-45.76
N#CCCCS(=O)(=O)[N-]C(=O)C1[NH2+]C[C@@H]2CCCC[C@H]12	REAL250004997913	0	41	0.0	-48.39	333.16	2.12	-46.27
N#CCCCS(=O)(=O)[N-]C(=O)C1CCC2(CCC2)C[NH2+]1	REAL250004997914	0	41	0.0	-45.08	335.89	2.41	-42.67
N#CCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004997915	0	31	0.0	-53.69	286.84	-1.27	-54.96
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1CC1CC1	REAL250004997916	0	41	0.0	-70.09	346.05	2.58	-67.51
N#CCCCS(=O)(=O)[N-]C(=O)C(N)C1CC2CCC1C2	REAL250004997917	0	40	-1.0	-50.81	328.34	1.31	-49.50
N#CCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CCC1C2	REAL250004997917	1	41	0.0	-51.82	329.80	1.50	-50.32
CC1CCC(C(=O)[N-]S(=O)(=O)CCCC#N)[NH2+]C1	REAL250004997918	0	37	0.0	-45.44	312.49	1.27	-44.17
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997919	0	33	0.0	-57.55	304.35	-1.32	-58.87
CC(N)C1=NOC=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997919	1	32	-1.0	-53.47	300.87	-1.65	-55.12
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997920	0	35	-1.0	-51.45	296.82	-0.59	-52.04
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997920	1	36	0.0	-56.07	297.83	-0.33	-56.40
N#CCCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250004997921	0	38	0.0	-46.76	320.19	1.65	-45.11
N#CCCCS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004997922	0	34	0.0	-58.36	296.99	0.57	-57.79
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CCCC#N)[NH2+]C1	REAL250004997923	0	37	0.0	-50.22	304.98	1.05	-49.17
N#CCCCS(=O)(=O)[N-]C(=O)C1CC2(CC2)CCC1[NH3+]	REAL250004997924	0	41	0.0	-63.22	327.43	1.94	-61.28
N#CCCCS(=O)(=O)[N-]C(=O)C1(N)CC(C(F)F)C1	REAL250004997925	0	33	-1.0	-58.55	302.29	-0.38	-58.93
N#CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC(C(F)F)C1	REAL250004997925	1	34	0.0	-57.36	305.30	-0.15	-57.51
N#CCCCS(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004997926	0	34	0.0	-72.56	304.87	-2.10	-74.66
N#CCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004997927	0	35	0.0	-48.51	301.09	1.34	-47.17
N#CCCCS(=O)(=O)[N-]C(=O)C1(C2=CC[NH2+]CC2)CC1	REAL250004997928	0	39	0.0	-77.59	334.57	2.36	-75.23
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C[NH3+])CC1	REAL250004997929	0	40	0.0	-86.62	330.08	0.91	-85.71
N#CCCCS(=O)(=O)[N-]C(=O)C1(N)CCCCCC1	REAL250004997930	0	39	-1.0	-52.37	312.30	1.15	-51.22
N#CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCCCC1	REAL250004997930	1	40	0.0	-55.61	306.36	0.92	-54.69
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004997931	0	38	0.0	-50.56	307.87	1.58	-48.98
N#CCCCS(=O)(=O)[N-]C(=O)CN1C=C(N)C=N1	REAL250004997932	0	30	-1.0	-58.91	286.54	-1.35	-60.26
N#CCCCS(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004997933	0	35	0.0	-73.71	308.50	0.09	-73.62
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997934	0	34	0.0	-73.18	300.55	-0.30	-73.48
N#CCCCS(=O)(=O)[N-]C(=O)CC[C@@H]1C[C@H]([NH3+])C1	REAL250004997935	0	37	0.0	-77.38	319.40	0.48	-76.90
C#CCC1(C(=O)[N-]S(=O)(=O)CCCC#N)CC[NH2+]CC1	REAL250004997936	0	39	0.0	-60.52	326.62	2.41	-58.11
N#CCCCS(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004997937	0	34	0.0	-74.48	297.26	-0.38	-74.86
N#CCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004997938	0	34	0.0	-59.94	292.44	-0.55	-60.49
COC(=O)[C@H](N)CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997939	0	32	-1.0	-51.52	300.57	-1.70	-53.22
COC(=O)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997939	1	33	0.0	-44.12	301.27	-1.36	-45.48
N#CCCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]C2(CC2)C1	REAL250004997940	0	41	0.0	-63.51	340.71	2.46	-61.05
N#CCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250004997941	0	38	0.0	-68.49	329.34	0.89	-67.60
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CCCC#N)[NH2+]1	REAL250004997942	0	37	0.0	-43.47	312.18	1.46	-42.01
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])[C@@H]2CC[C@H]1C2	REAL250004997943	0	38	0.0	-51.71	308.05	1.14	-50.57
N#CCCCS(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250004997944	0	38	0.0	-77.89	311.84	2.18	-75.71
N#CCCCS(=O)(=O)[N-]C(=O)C(N)C1CCCCO1	REAL250004997945	0	37	-1.0	-57.05	316.71	-1.37	-58.42
N#CCCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]2	REAL250004997946	0	38	0.0	-62.14	321.61	1.56	-60.58
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997947	0	36	0.0	-69.32	308.04	0.05	-69.27
N#CCCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004997948	0	34	0.0	-69.83	298.52	-0.05	-69.88
N#CCCCS(=O)(=O)[N-]C(=O)C1(N)CCCC2CC21	REAL250004997949	0	37	-1.0	-55.47	312.18	0.62	-54.85
N#CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250004997949	1	38	0.0	-58.12	314.76	0.71	-57.41
N#CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C[NH3+])C=C1	REAL250004997950	0	37	0.0	-81.47	331.51	1.39	-80.08
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004997951	0	37	0.0	-72.54	311.81	0.15	-72.39
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997952	0	33	-1.0	-52.12	297.47	-2.62	-54.74
CN1C=C(CC(N)C(=O)[N-]S(=O)(=O)CCCC#N)C=N1	REAL250004997953	0	36	-1.0	-55.57	327.79	-1.11	-56.68
CC(C(=O)[N-]S(=O)(=O)CCCC#N)C1CC[NH2+]C1	REAL250004997954	0	37	0.0	-70.03	311.65	0.96	-69.07
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004997955	0	37	0.0	-46.65	313.60	1.00	-45.65
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004997956	0	37	0.0	-46.50	313.60	1.02	-45.48
N#CCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004997957	0	35	0.0	-56.55	301.35	-1.72	-58.27
N#CCCCS(=O)(=O)[N-]C(=O)C1(N)CC=CC1	REAL250004997958	0	31	-1.0	-52.06	280.65	-0.76	-52.82
N#CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004997958	1	32	0.0	-58.19	284.08	-0.50	-58.69
N#CCCCS(=O)(=O)[N-]C(=O)C1=NOC2=C1C[NH2+]CC2	REAL250004997959	0	34	0.0	-73.89	305.34	0.25	-73.64
N#CCCCS(=O)(=O)[N-]C(=O)C1=NOC2=C1CNCC2	REAL250004997959	1	33	-1.0	-57.69	302.25	-1.13	-58.82
N#CCCCS(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004997960	0	30	0.0	-72.04	278.09	-1.45	-73.49
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997961	0	39	0.0	-73.14	319.94	0.63	-72.51
CC(C)(C(=O)[N-]S(=O)(=O)CCCC#N)C1CCC[NH2+]1	REAL250004997962	0	40	0.0	-62.83	323.36	1.76	-61.07
N#CCCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)CC[NH2+]1	REAL250004997963	0	41	0.0	-46.10	336.22	2.38	-43.72
N#CCCCS(=O)(=O)[N-]C(=O)C(N)C1CCCC1	REAL250004997964	0	36	-1.0	-53.91	304.45	0.15	-53.76
N#CCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004997964	1	37	0.0	-51.23	311.11	0.56	-50.67
CC1(C)CC(C(N)C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004997965	0	39	-1.0	-53.80	333.93	0.57	-53.23
CC1(C)CC(C([NH3+])C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004997965	1	40	0.0	-51.01	336.30	0.92	-50.09
N#CCCCS(=O)(=O)[N-]C(=O)C(N)C1CC2(CCC2)C1	REAL250004997966	0	40	-1.0	-53.44	341.82	1.34	-52.10
N#CCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2(CCC2)C1	REAL250004997966	1	41	0.0	-53.23	338.73	1.77	-51.46
N#CCCCS(=O)(=O)[N-]C(=O)C1CC2CC1CC2C[NH3+]	REAL250004997967	0	41	0.0	-51.37	322.35	0.93	-50.44
CC(N)(C(=O)[N-]S(=O)(=O)CCCC#N)C(F)(F)F	REAL250004997968	0	29	-1.0	-50.40	281.00	-1.65	-52.05
N#CCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2(CCC2)C1	REAL250004997969	0	41	0.0	-63.03	341.48	1.31	-61.72
N#CCCCS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]CC1	REAL250004997970	0	37	0.0	-53.70	309.71	0.94	-52.76
N#CCCCS(=O)(=O)[N-]C(=O)C12CCC([NH3+])(CC1)CC2	REAL250004997971	0	41	0.0	-87.96	331.78	0.86	-87.10
CN1C=C(N)C(C(=O)[N-]S(=O)(=O)CCCC#N)=N1	REAL250004997972	0	30	-1.0	-60.94	284.58	-1.54	-62.48
N#CCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250004997973	0	38	0.0	-48.99	315.00	1.79	-47.20
C[C@@]1(C(=O)[N-]S(=O)(=O)CCCC#N)CC[C@@H]([NH3+])C1	REAL250004997974	0	37	0.0	-70.72	312.10	0.01	-70.71
N#CCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004997975	0	39	0.0	-76.13	319.37	2.18	-73.95
CC(C)OCCC(N)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997976	0	39	-1.0	-50.50	342.79	-1.03	-51.53
CC(C)OCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997976	1	40	0.0	-52.47	343.94	-0.73	-53.20
CCOCCC(N)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997977	0	36	-1.0	-50.48	322.53	-1.79	-52.27
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997977	1	37	0.0	-52.51	323.64	-1.48	-53.99
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004997978	0	37	0.0	-47.41	313.48	0.96	-46.45
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004997979	0	35	0.0	-73.72	305.48	-2.10	-75.82
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997980	0	34	0.0	-58.05	306.34	0.99	-57.06
N#CCCCS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004997981	0	37	0.0	-70.82	308.86	1.17	-69.65
CC(C)(C)CC(N)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997982	0	38	-1.0	-54.31	315.49	0.22	-54.09
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997982	1	39	0.0	-47.74	317.93	0.47	-47.27
N#CCCCS(=O)(=O)[N-]C(=O)C1CNCC(F)(F)C1	REAL250004997983	0	33	-1.0	-51.16	300.12	-0.68	-51.84
N#CCCCS(=O)(=O)[N-]C(=O)C1CC(F)(F)CC[NH2+]1	REAL250004997984	0	34	0.0	-48.57	303.11	0.81	-47.76
N#CCCCS(=O)(=O)[N-]C(=O)C1CC(F)(F)CCN1	REAL250004997984	1	33	-1.0	-50.46	300.52	-0.43	-50.89
N#CCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2CCC1C2	REAL250004997985	0	41	0.0	-59.70	326.59	0.87	-58.83
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004997986	0	37	0.0	-72.54	311.82	0.15	-72.39
CO[C@@]1(C[NH3+])C[C@@H](C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004997987	0	38	0.0	-83.68	324.29	-1.52	-85.20
N#CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCCC2	REAL250004997988	0	41	0.0	-64.78	329.65	1.73	-63.05
CN1N=CC=C1C(N)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997989	0	33	-1.0	-53.34	304.60	-2.11	-55.45
N#CCCCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]CC1	REAL250004997990	0	37	0.0	-67.24	312.99	1.22	-66.02
N#CCCCS(=O)(=O)[N-]C(=O)C1CCCC([NH3+])CC1	REAL250004997991	0	40	0.0	-81.78	321.96	0.61	-81.17
CC(C)CC(ON)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997992	0	36	-1.0	-56.53	319.12	0.76	-55.77
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250004997993	0	33	0.0	-86.51	305.06	-1.11	-87.62
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC=CCC[C@H]1[NH3+]	REAL250004997994	0	41	0.0	-66.03	317.95	1.30	-64.73
N#CCCCS(=O)(=O)[N-]C(=O)C1=NOC(CN)=C1	REAL250004997995	0	29	-1.0	-56.82	283.09	-2.27	-59.09
N#CCCCS(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004997995	1	30	0.0	-87.12	286.56	-1.87	-88.99
N#CCCCS(=O)(=O)[N-]C(=O)[C@@]1(N)C[C@@H]2CC[C@@H](C2)C1	REAL250004997996	0	40	-1.0	-52.30	317.38	1.89	-50.41
N#CCCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@@H]2CC[C@@H](C2)C1	REAL250004997996	1	41	0.0	-54.02	322.00	1.46	-52.56
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004997997	0	34	0.0	-60.05	291.36	-0.34	-60.39
CC1(C)CC(C[NH3+])(C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004997998	0	40	0.0	-62.47	327.65	1.03	-61.44
N#CCCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250004997999	0	38	0.0	-68.34	314.22	1.86	-66.48
N#CCCCS(=O)(=O)[N-]C(=O)CC1CC([NH3+])CCO1	REAL250004998000	0	38	0.0	-75.43	317.80	-0.37	-75.80
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2[NH3+]	REAL250004998001	0	38	0.0	-47.46	304.06	0.80	-46.66
N#CCCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]CC2	REAL250004998002	0	41	0.0	-79.11	335.93	2.21	-76.90
N#CCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250004998003	0	38	0.0	-48.12	318.69	2.48	-45.64
CSC(C)C(N)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004998004	0	33	-1.0	-51.06	302.04	-0.82	-51.88
N#CCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004998005	0	32	0.0	-72.90	288.73	-0.37	-73.27
N#CCCCS(=O)(=O)[N-]C(=O)C1(N)CC2CCC(C2)C1	REAL250004998006	0	40	-1.0	-52.30	317.40	1.89	-50.41
N#CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC(C2)C1	REAL250004998006	1	41	0.0	-58.42	310.84	0.85	-57.57
N#CCCCS(=O)(=O)[N-]C(=O)C1(C#N)CCCNC1	REAL250004998007	0	34	-1.0	-48.31	304.03	-0.90	-49.21
N#CCCCS(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250004998007	1	35	0.0	-59.59	307.05	0.41	-59.18
CC([NH3+])CN1C=C(C(=O)[N-]S(=O)(=O)CCCC#N)C=N1	REAL250004998008	0	37	0.0	-74.43	329.66	-0.21	-74.64
COC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004998009	0	38	0.0	-70.74	323.59	-0.53	-71.27
N#CCCCS(=O)(=O)[N-]C(=O)CC1COC(C[NH3+])C1	REAL250004998010	0	38	0.0	-77.09	324.61	-1.39	-78.48
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004998011	0	39	0.0	-48.26	324.20	0.45	-47.81
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CCCC#N)O1	REAL250004998012	0	35	0.0	-54.64	297.54	-0.30	-54.94
C[C@@H]1CNC[C@@H](C(=O)[N-]S(=O)(=O)CCCC#N)O1	REAL250004998012	1	34	-1.0	-51.02	294.47	-1.63	-52.65
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004998013	0	31	0.0	-74.47	290.81	-2.98	-77.45
N#CCCCS(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004998013	1	31	0.0	-89.72	290.71	-2.97	-92.69
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1	REAL250004998013	1	30	-1.0	-52.51	287.34	-3.38	-55.89
N#CCCCS(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004998014	0	37	0.0	-43.18	309.16	1.47	-41.71
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004998015	0	38	0.0	-73.34	315.00	1.37	-71.97
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004998016	0	36	0.0	-45.44	299.46	-0.05	-45.49
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004998017	0	36	0.0	-46.76	302.38	-0.15	-46.91
N#CCCCS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004998018	0	37	0.0	-43.16	309.15	1.47	-41.69
CC12CC(C(=O)[N-]S(=O)(=O)CCCC#N)(C1)[NH2+]C2	REAL250004998019	0	35	0.0	-55.24	304.75	0.71	-54.53
N#CCCCS(=O)(=O)[N-]C(=O)C(N)C1=CC=NS1	REAL250004998020	0	29	-1.0	-51.12	289.98	-1.81	-52.93
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004998021	0	39	0.0	-47.01	324.37	0.61	-46.40
N#CCCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004998022	0	37	0.0	-70.83	308.86	1.18	-69.65
N#CCCCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC[NH2+]C1	REAL250004998023	0	41	0.0	-70.81	330.76	1.97	-68.84
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)CCCC#N)C[NH2+]C2	REAL250004998024	0	35	0.0	-72.76	302.03	1.00	-71.76
CC(C)(C(=O)[N-]S(=O)(=O)CCCC#N)C1=CC[NH2+]C1	REAL250004998025	0	38	0.0	-60.87	322.07	1.34	-59.53
CCC1(C(=O)[N-]S(=O)(=O)CCCC#N)CCC[NH2+]C1	REAL250004998026	0	40	0.0	-47.18	317.04	2.31	-44.87
N#CCCCS(=O)(=O)[N-]C(=O)C1(C2CCC[NH2+]2)CC1	REAL250004998027	0	38	0.0	-49.43	319.18	2.11	-47.32
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004998028	0	35	0.0	-49.22	292.15	-2.17	-51.39
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004998029	0	34	0.0	-63.98	291.96	-0.43	-64.41
CC(C)(C(=O)[N-]S(=O)(=O)CCCC#N)C1CC[NH2+]C1	REAL250004998030	0	40	0.0	-72.15	323.69	1.25	-70.90
N#CCCCS(=O)(=O)[N-]C(=O)C(N)C1CC=CCC1	REAL250004998031	0	37	-1.0	-51.06	316.10	0.62	-50.44
N#CCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC=CCC1	REAL250004998031	1	38	0.0	-51.74	318.05	1.22	-50.52
N#CCCCS(=O)(=O)[N-]C(=O)C1(N)CCSCC1	REAL250004998032	0	34	-1.0	-45.14	295.09	0.91	-44.23
N#CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCSCC1	REAL250004998032	1	35	0.0	-48.37	298.20	1.19	-47.18
N#CCCCS(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004998033	0	33	0.0	-78.61	294.69	-2.68	-81.29
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004998034	0	33	-1.0	-51.09	310.42	-0.50	-51.59
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1F	REAL250004998035	0	30	-1.0	-63.06	287.01	0.72	-62.34
N#CCCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]C2	REAL250004998036	0	38	0.0	-68.40	313.92	1.38	-67.02
N#CCCCS(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CCC2	REAL250004998037	0	41	0.0	-62.84	327.67	2.20	-60.64
N#CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(CN)S1	REAL250004998038	0	29	-1.0	-54.47	292.35	-2.49	-56.96
N#CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])S1	REAL250004998038	1	30	0.0	-84.39	295.82	-2.08	-86.47
CN1N=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004998039	0	34	0.0	-75.02	308.60	-1.13	-76.15
CN1N=C(CN)C=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004998039	1	33	-1.0	-54.21	305.13	-1.53	-55.74
CC(C)(C)CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004998040	0	42	0.0	-62.46	335.47	1.33	-61.13
CCOCC(N)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004998041	0	33	-1.0	-51.03	301.29	-2.55	-53.58
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CNC=N1	REAL250004998042	0	33	-1.0	-58.65	305.66	-1.36	-60.01
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CN=CN1	REAL250004998042	1	33	-1.0	-52.28	306.34	-1.31	-53.59
N#CCCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]C2	REAL250004998043	0	41	0.0	-78.38	335.63	2.23	-76.15
CC1(CC(=O)[N-]S(=O)(=O)CCCC#N)CC[NH2+]C1	REAL250004998044	0	37	0.0	-58.98	307.24	0.80	-58.18
N#CCCCS(=O)(=O)[N-]C(=O)C1CC1C1CCC[NH2+]C1	REAL250004998045	0	41	0.0	-77.45	343.10	2.63	-74.82
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004998046	0	33	0.0	-73.16	289.72	-0.89	-74.05
N#CCCCS(=O)(=O)[N-]C(=O)C1=NOC(CC[NH3+])=C1	REAL250004998047	0	33	0.0	-90.33	308.07	-1.10	-91.43
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004998048	0	34	0.0	-55.98	293.44	-0.06	-56.04
N#CCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1=CC=CN=C1	REAL250004998049	0	36	0.0	-47.47	318.79	-0.22	-47.69
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004998050	0	35	0.0	-63.15	299.19	-0.20	-63.35
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004998051	0	35	0.0	-76.00	298.40	0.88	-75.12
N#CCCCS(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004998052	0	35	0.0	-74.09	304.55	-2.11	-76.20
CC1(C(=O)[N-]S(=O)(=O)CCCC#N)CC([NH3+])CCO1	REAL250004998053	0	38	0.0	-63.47	317.31	-1.50	-64.97
N#CCCCS(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250004998054	0	38	0.0	-64.31	313.00	0.77	-63.54
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004998055	0	35	0.0	-74.39	297.34	1.20	-73.19
N#CCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250004998056	0	38	0.0	-61.06	314.25	1.42	-59.64
CC1(C(=O)[N-]S(=O)(=O)CCCC#N)CC([NH3+])C1	REAL250004998057	0	34	0.0	-72.26	295.05	-0.58	-72.84
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004998058	0	35	0.0	-73.07	305.47	0.32	-72.75
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004998059	0	36	0.0	-50.93	302.94	-1.13	-52.06
CC1(C)C[NH2+]CC(C(=O)[N-]S(=O)(=O)CCCC#N)O1	REAL250004998060	0	38	0.0	-71.47	318.28	0.50	-70.97
N#CCCCS(=O)(=O)[N-]C(=O)C1=COC2=C1CNC2	REAL250004998061	0	31	-1.0	-59.53	291.60	-1.41	-60.94
N#CCCCS(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2	REAL250004998061	1	32	0.0	-75.13	295.07	0.11	-75.02
N#CCCCS(=O)(=O)[N-]C(=O)C1C2CCCC([NH3+])C21	REAL250004998062	0	38	0.0	-72.22	320.48	0.77	-71.45
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004998063	0	37	0.0	-59.10	308.43	0.83	-58.27
CC1(C)COC(C(=O)[N-]S(=O)(=O)CCCC#N)C[NH2+]1	REAL250004998064	0	38	0.0	-66.65	319.71	0.40	-66.25
CC1(C)COC(C(=O)[N-]S(=O)(=O)CCCC#N)CN1	REAL250004998064	1	37	-1.0	-56.62	316.99	-0.81	-57.43
N#CCCCS(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004998065	0	37	0.0	-72.38	313.24	0.05	-72.33
N#CCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004998066	0	35	0.0	-63.74	298.47	0.82	-62.92
N#CCCCS(=O)(=O)[N-]C(=O)C1CC2CC1C[NH2+]C2	REAL250004998067	0	38	0.0	-76.28	307.93	1.59	-74.69
N#CCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004998068	0	35	0.0	-60.43	303.06	0.89	-59.54
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004998069	0	40	0.0	-65.00	329.58	1.40	-63.60
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004998070	0	34	0.0	-80.30	299.96	-0.35	-80.65
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004998071	0	34	0.0	-74.24	303.26	-0.30	-74.54
N#CCCCS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004998072	0	32	0.0	-81.72	287.49	-0.34	-82.06
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C[NH3+]	REAL250004998073	0	34	0.0	-42.41	306.11	0.86	-41.55
N#CCCCS(=O)(=O)[N-]C(=O)[C@@]12CC[C@@H](C[C@H]1[NH3+])C2	REAL250004998074	0	38	0.0	-56.48	313.23	0.60	-55.88
N#CCCCS(=O)(=O)[N-]C(=O)C(N)C1CCCOC1	REAL250004998075	0	37	-1.0	-54.85	312.40	-1.70	-56.55
N#CCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCOC1	REAL250004998075	1	38	0.0	-52.24	317.16	-1.11	-53.35
N#CCCCS(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004998076	0	32	0.0	-62.88	282.70	0.34	-62.54
N#CCCCS(=O)(=O)[N-]C(=O)C1(N)CC(F)(F)C1	REAL250004998077	0	30	-1.0	-47.53	284.55	-1.01	-48.54
C[C@@H]1OCCN[C@H]1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004998078	0	34	-1.0	-51.76	297.15	-1.93	-53.69
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004998078	1	35	0.0	-45.18	299.64	-0.67	-45.85
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004998079	0	35	0.0	-46.69	295.04	0.99	-45.70
COC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004998080	0	38	0.0	-48.99	324.35	-0.31	-49.30
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004998081	0	38	0.0	-46.96	328.30	-0.17	-47.13
N#CCCCS(=O)(=O)[N-]C(=O)C(N)C1CC2CC2C1	REAL250004998082	0	37	-1.0	-50.40	318.40	0.81	-49.59
N#CCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CC2C1	REAL250004998082	1	38	0.0	-53.83	315.87	1.35	-52.48
N#CCCCS(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=C1	REAL250004998083	0	34	0.0	-86.14	313.68	-1.30	-87.44
CC1CC(C(=O)[N-]S(=O)(=O)CCCC#N)C[NH2+]1	REAL250004998084	0	34	0.0	-64.28	293.68	0.42	-63.86
CC(C)C[C@H](C[NH3+])CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004998085	0	39	0.0	-45.51	318.56	0.32	-45.19
N#CCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CCOCC1	REAL250004998086	0	38	0.0	-40.73	310.88	-1.36	-42.09
N#CCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CCCCC1	REAL250004998087	0	40	0.0	-41.05	322.51	0.94	-40.11
N#CCCS(=O)(=O)[N-]C(=O)C1CC2CC([NH3+])C2C1	REAL250004998088	0	35	0.0	-69.93	291.71	0.01	-69.92
N#CCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004998089	0	34	0.0	-36.64	287.66	0.70	-35.94
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004998090	0	32	0.0	-68.90	282.05	-0.58	-69.48
N#CCCS(=O)(=O)[N-]C(=O)C1(N)CC2CCC1CC2	REAL250004998091	0	37	-1.0	-47.53	300.05	-0.05	-47.58
N#CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC1CC2	REAL250004998091	1	38	0.0	-48.82	302.72	0.29	-48.53
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCC#N)CCCC1	REAL250004998092	0	34	0.0	-46.40	284.64	0.55	-45.85
N#CCCS(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1F	REAL250004998093	0	30	-1.0	-47.52	285.76	-0.20	-47.72
N#CCCS(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004998094	0	32	0.0	-46.13	275.82	0.21	-45.92
N#CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCCCC2	REAL250004998095	0	41	0.0	-57.48	322.80	1.48	-56.00
CN1C=C(C(=O)[N-]S(=O)(=O)CCC#N)C(N)=N1	REAL250004998096	0	27	-1.0	-48.76	263.17	-1.31	-50.07
COCC1(C(=O)[N-]S(=O)(=O)CCC#N)CCC[NH2+]C1	REAL250004998097	0	38	0.0	-44.55	314.03	-0.10	-44.65
N#CCCS(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004998098	0	32	0.0	-45.08	276.30	0.01	-45.07
N#CCCS(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250004998099	0	35	0.0	-62.51	293.23	0.95	-61.56
N#CCCS(=O)(=O)[N-]C(=O)C1CC12CCC([NH3+])CC2	REAL250004998100	0	38	0.0	-71.70	319.60	0.68	-71.02
N#CCCS(=O)(=O)[N-]C(=O)C(N)CC1=NC=CS1	REAL250004998101	0	29	-1.0	-44.69	288.94	-2.42	-47.11
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004998102	0	36	0.0	-40.85	307.22	0.10	-40.75
COC(=O)CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004998103	0	36	0.0	-46.95	319.69	-0.64	-47.59
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])S1	REAL250004998104	0	28	0.0	-77.84	279.24	-0.90	-78.74
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004998105	0	36	0.0	-40.82	307.22	0.10	-40.72
N#CCCS(=O)(=O)[N-]C(=O)C(C#N)C1CC[NH2+]CC1	REAL250004998106	0	35	0.0	-61.20	305.01	0.54	-60.66
N#CCCS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004998107	0	34	0.0	-57.01	294.05	0.71	-56.30
CC(CC(=O)[N-]S(=O)(=O)CCC#N)C1CCC[NH2+]C1	REAL250004998108	0	40	0.0	-65.97	322.30	1.51	-64.46
CC(CC(=O)[N-]S(=O)(=O)CCC#N)C1CC[NH2+]CC1	REAL250004998109	0	40	0.0	-68.00	322.48	1.54	-66.46
CC([NH3+])C1=NC(C(=O)[N-]S(=O)(=O)CCC#N)=CS1	REAL250004998110	0	30	0.0	-77.29	293.51	-2.43	-79.72
CC(N)C1=NC(C(=O)[N-]S(=O)(=O)CCC#N)=CS1	REAL250004998110	1	29	-1.0	-51.20	290.02	-2.77	-53.97
N#CCCS(=O)(=O)[N-]C(=O)CC1CSCC[NH2+]1	REAL250004998111	0	32	0.0	-39.19	287.33	0.45	-38.74
N#CCCS(=O)(=O)[N-]C(=O)C1CCC2CCCCC2[NH2+]1	REAL250004998112	0	41	0.0	-42.48	324.60	2.05	-40.43
N#CCCS(=O)(=O)[N-]C(=O)CC1CC2CCC(C1)[NH2+]2	REAL250004998113	0	38	0.0	-59.66	305.18	1.20	-58.46
N#CCCS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004998114	0	32	0.0	-69.22	275.92	0.56	-68.66
N#CCCS(=O)(=O)[N-]C(=O)C(N)C1CCCCCC1	REAL250004998115	0	39	-1.0	-42.37	314.56	0.27	-42.10
N#CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCCCC1	REAL250004998115	1	40	0.0	-43.62	315.02	1.02	-42.60
N#CCCS(=O)(=O)[N-]C(=O)CC1CNC2=CC=CC=C21	REAL250004998116	0	34	-1.0	-43.60	306.49	1.59	-42.01
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998117	0	36	0.0	-62.87	294.17	-0.84	-63.71
CC1([NH3+])CCCCC1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998118	0	37	0.0	-39.79	294.63	-0.21	-40.00
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CC[NH2+]CC2=N1	REAL250004998119	0	34	0.0	-78.44	303.85	0.14	-78.30
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCNCC2=N1	REAL250004998119	1	33	-1.0	-50.97	300.68	-1.26	-52.23
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998120	0	34	0.0	-56.84	287.91	-0.15	-56.99
C=CCOC(=O)[C@@H](N)CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004998121	0	33	-1.0	-40.21	311.36	-0.97	-41.18
C=CCOC(=O)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004998121	1	34	0.0	-37.84	314.53	-0.64	-38.48
N#CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1N	REAL250004998122	0	33	-1.0	-44.20	302.29	1.34	-42.86
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CC([NH3+])CC2=C1	REAL250004998123	0	35	0.0	-86.92	311.02	1.16	-85.76
COCC1(C(=O)[N-]S(=O)(=O)CCC#N)CC[NH2+]CC1	REAL250004998124	0	38	0.0	-53.30	314.06	-0.34	-53.64
COCC1(C(=O)[N-]S(=O)(=O)CCC#N)CC[NH2+]C1	REAL250004998125	0	35	0.0	-49.84	302.14	-1.01	-50.85
N#CCCCCC(N)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998126	0	33	-1.0	-45.82	309.37	-0.52	-46.34
N#CCCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998126	1	34	0.0	-55.15	310.50	-0.22	-55.37
CN1CC(C(=O)[N-]S(=O)(=O)CCC#N)NCC1=O	REAL250004998127	0	31	-1.0	-42.31	283.95	-3.43	-45.74
N#CCCS(=O)(=O)[N-]C(=O)C1CC2C[NH2+]CC(C1)C2=O	REAL250004998128	0	37	0.0	-66.64	304.97	0.55	-66.09
CC(C)C(C(=O)[N-]S(=O)(=O)CCC#N)C(C)[NH3+]	REAL250004998129	0	36	0.0	-42.93	294.12	-0.72	-43.65
CC(C)C([NH3+])C(C)(C)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998130	0	39	0.0	-39.96	304.10	0.00	-39.96
N#CCCCC(N)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998131	0	30	-1.0	-46.54	285.89	-1.33	-47.87
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998131	1	31	0.0	-50.27	288.97	-1.00	-51.27
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998132	0	34	0.0	-64.35	286.62	-0.68	-65.03
N#CCCS(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250004998133	0	35	0.0	-48.89	296.63	0.97	-47.92
CCC1(C(=O)[N-]S(=O)(=O)CCC#N)CCC[NH2+]1	REAL250004998134	0	34	0.0	-43.82	285.30	1.02	-42.80
C[NH2+]CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998135	0	37	0.0	-45.96	322.26	2.52	-43.44
N#CCCS(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004998136	0	28	0.0	-73.98	270.87	-1.89	-75.87
N#CCCS(=O)(=O)[N-]C(=O)C1=COC(CN)=C1	REAL250004998136	1	27	-1.0	-49.62	267.41	-2.29	-51.91
N#CCCS(=O)(=O)[N-]C(=O)C1=CC(C2CC[NH2+]C2)=NN1	REAL250004998137	0	35	0.0	-64.15	310.99	-1.14	-65.29
N#CCCS(=O)(=O)[N-]C(=O)C1=NNC(C2CC[NH2+]C2)=C1	REAL250004998137	1	35	0.0	-82.34	312.16	-0.95	-83.29
CN1N=CC(N)=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998138	0	27	-1.0	-44.87	258.05	-1.81	-46.68
N#CCCS(=O)(=O)[N-]C(=O)CCSCCC[NH3+]	REAL250004998139	0	34	0.0	-72.58	316.32	-0.11	-72.69
N#CCCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004998140	0	32	0.0	-79.20	287.03	-0.51	-79.71
N#CCCS(=O)(=O)[N-]C(=O)C1(N)CC2(CCC2)C1	REAL250004998141	0	34	-1.0	-45.98	294.15	-0.25	-46.23
N#CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250004998141	1	35	0.0	-50.65	297.39	0.02	-50.63
N#CCCS(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250004998142	0	33	0.0	-77.69	298.50	1.14	-76.55
CC(C)CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998143	0	39	0.0	-45.03	310.67	0.07	-44.96
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998144	0	34	0.0	-53.70	290.92	0.39	-53.31
N#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CC[NH2+]CC1	REAL250004998145	0	38	0.0	-69.16	321.61	1.88	-67.28
N#CCCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004998146	0	31	0.0	-60.40	274.83	-0.27	-60.67
N#CCCS(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004998147	0	32	0.0	-49.50	278.55	-3.08	-52.58
CC(C)OC[C@H](N)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998148	0	33	-1.0	-41.34	300.59	-2.64	-43.98
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004998149	0	34	0.0	-64.81	290.33	-0.63	-65.44
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004998150	0	34	0.0	-44.34	279.44	-0.65	-44.99
N#CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004998151	0	34	0.0	-54.66	283.80	-0.85	-55.51
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1CCCCC[C@H]1[NH3+]	REAL250004998152	0	37	0.0	-45.11	296.58	-0.12	-45.23
N#CCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004998153	0	34	0.0	-65.85	291.18	-0.57	-66.42
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CCC#N)CC[NH2+]1	REAL250004998154	0	34	0.0	-60.10	290.70	0.43	-59.67
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=NC2=C1CCN2	REAL250004998155	0	30	-1.0	-47.07	280.10	0.33	-46.74
N#CCCS(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250004998156	0	33	0.0	-56.26	281.20	0.47	-55.79
N#CCCS(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250004998157	0	35	0.0	-36.23	302.80	1.30	-34.93
COC1=CC=CC(NCC(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004998158	0	34	-1.0	-44.35	311.57	0.17	-44.18
CC(C(=O)[N-]S(=O)(=O)CCC#N)N1CCNCC1=O	REAL250004998159	0	34	-1.0	-54.48	298.10	-1.63	-56.11
CC(C)(C(=O)[N-]S(=O)(=O)CCC#N)N1C=C(N)C=N1	REAL250004998160	0	33	-1.0	-45.46	302.56	-1.18	-46.64
CC(C)(C(=O)[N-]S(=O)(=O)CCC#N)N1C=CC(N)=N1	REAL250004998161	0	33	-1.0	-44.81	302.32	-0.20	-45.01
N#CCCS(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCOCC2	REAL250004998162	0	36	0.0	-45.20	293.16	-0.87	-46.07
N#CCCS(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250004998163	0	35	0.0	-40.74	294.18	0.55	-40.19
N#CCCS(=O)(=O)[N-]C(=O)C1CNCCS1(=O)=O	REAL250004998164	0	30	-1.0	-57.50	284.77	-4.73	-62.23
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004998165	0	35	0.0	-45.93	302.89	-1.21	-47.14
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004998166	0	32	0.0	-61.70	277.58	-1.67	-63.37
CC1=CC=CC2=C1CC(C(=O)[N-]S(=O)(=O)CCC#N)N2	REAL250004998167	0	34	-1.0	-46.41	308.10	1.77	-44.64
N#CCCS(=O)(=O)[N-]C(=O)C=CC1CCC[NH2+]C1	REAL250004998168	0	35	0.0	-68.43	304.54	1.08	-67.35
N#CCCS(=O)(=O)[N-]C(=O)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004998169	0	33	0.0	-54.20	284.97	-1.74	-55.94
N#CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCOC1	REAL250004998170	0	35	0.0	-54.77	288.27	-1.55	-56.32
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998171	0	27	-1.0	-40.10	275.51	-1.53	-41.63
CC1=C(C(=O)[N-]S(=O)(=O)CCC#N)OC(C[NH3+])=C1	REAL250004998172	0	31	0.0	-76.49	288.45	-1.24	-77.73
CC1=C(C(=O)[N-]S(=O)(=O)CCC#N)OC(CN)=C1	REAL250004998172	1	30	-1.0	-50.12	284.99	-1.64	-51.76
COCC1(C(=O)[N-]S(=O)(=O)CCC#N)C[NH2+]CCO1	REAL250004998173	0	36	0.0	-47.32	308.32	-2.44	-49.76
COCC1(C(=O)[N-]S(=O)(=O)CCC#N)CNCCO1	REAL250004998173	1	35	-1.0	-44.93	305.27	-3.80	-48.73
CN1N=CC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998174	0	31	0.0	-45.48	282.71	-1.80	-47.28
N#CCCS(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004998175	0	34	0.0	-51.09	303.72	1.21	-49.88
N#CCCS(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250004998176	0	35	0.0	-56.03	301.72	0.98	-55.05
CC([NH3+])C1(C(=O)[N-]S(=O)(=O)CCC#N)CCOCC1	REAL250004998177	0	38	0.0	-39.60	297.18	-0.73	-40.33
N#CCCS(=O)(=O)[N-]C(=O)C1=C(CN)OC=N1	REAL250004998178	0	26	-1.0	-47.39	258.00	-5.84	-53.23
N#CCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004998178	1	27	0.0	-54.89	261.47	-5.45	-60.34
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004998179	0	28	0.0	-56.98	266.49	-1.58	-58.56
N#CCCS(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004998180	0	35	0.0	-54.44	291.42	0.67	-53.77
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998181	0	35	0.0	-51.64	305.45	0.94	-50.70
N#CCCS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[C@H]1[NH3+]	REAL250004998182	0	37	0.0	-64.96	297.38	-0.12	-65.08
CN1N=CC(N)=C1CCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004998183	0	33	-1.0	-43.90	306.18	-1.15	-45.05
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004998184	0	34	0.0	-51.32	291.20	0.27	-51.05
N#CCCS(=O)(=O)[N-]C(=O)C1=NN(CCC[NH3+])C=C1	REAL250004998185	0	34	0.0	-84.74	312.91	-1.36	-86.10
N#CCCS(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004998187	0	32	0.0	-68.21	278.00	0.52	-67.69
N#CCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC2CCCCC21	REAL250004998188	0	41	0.0	-42.07	318.74	2.49	-39.58
N#CCCS(=O)(=O)[N-]C(=O)C1=NN2CCCC([NH3+])C2=C1	REAL250004998189	0	35	0.0	-79.79	310.34	-1.48	-81.27
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004998190	0	32	0.0	-55.76	270.21	-0.22	-55.98
N#CCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004998191	0	32	0.0	-45.54	276.58	0.51	-45.03
N#CCCS(=O)(=O)[N-]C(=O)C1=CSC(CC[NH3+])=N1	REAL250004998192	0	30	0.0	-81.62	295.39	-2.34	-83.96
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1	REAL250004998193	0	27	-1.0	-49.98	261.91	-0.15	-50.13
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1	REAL250004998194	0	27	-1.0	-50.43	261.78	-0.13	-50.56
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004998195	0	31	0.0	-82.34	287.63	0.02	-82.32
N#CCCS(=O)(=O)[N-]C(=O)[C@H](N)CC1=CC=CC=C1	REAL250004998196	0	33	-1.0	-44.96	302.96	0.39	-44.57
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1N	REAL250004998197	0	27	-1.0	-46.18	257.19	0.15	-46.03
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1CC2=CC=CC=C2CN1	REAL250004998198	0	34	-1.0	-45.90	305.40	0.74	-45.16
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1CC2=CC=CC=C2C[NH2+]1	REAL250004998198	1	35	0.0	-38.96	307.79	2.09	-36.87
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998199	0	36	0.0	-40.45	302.37	1.03	-39.42
N#CCCS(=O)(=O)[N-]C(=O)[C@@H](N)C1=CC=CC=C1	REAL250004998200	0	30	-1.0	-43.67	281.52	-0.37	-44.04
N#CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC1=CC=CC=C1	REAL250004998201	0	37	0.0	-41.84	323.58	1.55	-40.29
N#CCCS(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004998202	0	36	0.0	-72.37	314.62	0.08	-72.29
N#CCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC=C1	REAL250004998203	0	34	0.0	-39.91	302.38	0.80	-39.11
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004998204	0	31	0.0	-73.15	287.63	0.01	-73.14
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C=C1N	REAL250004998205	0	30	-1.0	-50.51	279.67	0.62	-49.89
CC1=CC(C(=O)[N-]S(=O)(=O)CCC#N)=CC=C1N	REAL250004998206	0	30	-1.0	-51.43	279.56	0.64	-50.79
N#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=C1	REAL250004998207	0	30	-1.0	-46.54	284.29	0.45	-46.09
N#CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(N)=C1	REAL250004998208	0	30	-1.0	-46.69	284.29	0.44	-46.25
N#CCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004998209	0	34	0.0	-60.48	287.37	0.42	-60.06
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2NCCC2=C1	REAL250004998210	0	31	-1.0	-51.10	286.78	1.18	-49.92
N#CCCS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250004998211	0	35	0.0	-60.99	297.89	0.99	-60.00
N#CCCS(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004998212	0	33	0.0	-60.24	283.11	-2.42	-62.66
N#CCCS(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004998213	0	34	0.0	-57.20	283.80	-0.82	-58.02
N#CCCS(=O)(=O)[N-]C(=O)CNC1=CC=CC=C1	REAL250004998214	0	30	-1.0	-42.40	282.08	0.87	-41.53
COC1(C(=O)[N-]S(=O)(=O)CCC#N)CC[NH2+]CC1	REAL250004998215	0	35	0.0	-49.90	288.60	-1.50	-51.40
CSCC[C@@H](N)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998216	0	30	-1.0	-45.44	288.30	-1.39	-46.83
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998216	1	31	0.0	-46.66	291.38	-1.06	-47.72
N#CCCS(=O)(=O)[N-]C(=O)[C@H](N)C1=CC=CC=C1	REAL250004998217	0	30	-1.0	-45.95	281.54	-0.37	-46.32
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998218	0	30	-1.0	-42.14	290.22	-1.36	-43.50
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998218	1	31	0.0	-46.65	291.36	-1.06	-47.71
N#CCCS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]C1	REAL250004998219	0	37	0.0	-64.98	309.64	1.13	-63.85
N#CCCS(=O)(=O)[N-]C(=O)C1NCCC2=CC=CC=C21	REAL250004998220	0	34	-1.0	-48.13	301.31	1.08	-47.05
N#CCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC2=CC=CC=C21	REAL250004998220	1	35	0.0	-41.32	301.91	2.64	-38.68
N#CCCS(=O)(=O)[N-]C(=O)C(N)CC1=CC=CC=C1	REAL250004998221	0	33	-1.0	-42.18	305.28	0.42	-41.76
N#CCCS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]CC1	REAL250004998222	0	37	0.0	-67.51	309.80	1.16	-66.35
N#CCCS(=O)(=O)[N-]C(=O)COC1CCC[NH2+]C1	REAL250004998223	0	35	0.0	-67.11	303.93	0.06	-67.05
N#CCCS(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1	REAL250004998224	0	30	-1.0	-45.95	281.53	-0.37	-46.32
N#CCCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004998225	0	34	0.0	-48.22	287.31	0.40	-47.82
N#CCCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC=C1	REAL250004998226	0	34	0.0	-57.08	303.65	0.44	-56.64
CC1(C(=O)[N-]S(=O)(=O)CCC#N)CC[NH2+]CC1	REAL250004998227	0	34	0.0	-51.34	283.43	0.08	-51.26
CC1(C(=O)[N-]S(=O)(=O)CCC#N)CCC[NH2+]C1	REAL250004998228	0	34	0.0	-41.79	283.41	0.32	-41.47
CCC1(C(=O)[N-]S(=O)(=O)CCC#N)CC[NH2+]C1	REAL250004998229	0	34	0.0	-47.96	284.83	0.72	-47.24
N#CCCS(=O)(=O)[N-]C(=O)C1=CC(N)=CC=C1Cl	REAL250004998230	0	27	-1.0	-49.20	274.42	0.33	-48.87
N#CCCS(=O)(=O)[N-]C(=O)CCC([NH3+])C1=CC=CC=C1	REAL250004998231	0	37	0.0	-63.00	324.70	1.52	-61.48
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(N)=C1	REAL250004998232	0	27	-1.0	-44.78	267.34	-0.04	-44.82
N#CCCS(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CC[NH2+]C1	REAL250004998233	0	31	0.0	-49.76	285.63	-0.04	-49.80
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004998234	0	34	0.0	-73.26	290.31	-0.62	-73.88
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004998235	0	34	0.0	-57.15	283.79	-0.82	-57.97
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)N=C1	REAL250004998236	0	26	-1.0	-47.75	256.77	-1.05	-48.80
N#CCCS(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004998237	0	32	0.0	-38.92	278.74	-1.70	-40.62
N#CCCS(=O)(=O)[N-]C(=O)CC1COCCN1	REAL250004998237	1	31	-1.0	-46.30	278.18	-2.80	-49.10
N#CCCS(=O)(=O)[N-]C(=O)C1=CN=C(N)S1	REAL250004998238	0	23	-1.0	-48.15	248.21	-1.99	-50.14
N#CCCS(=O)(=O)[N-]C(=O)C1=CSC(CN)=N1	REAL250004998239	0	26	-1.0	-51.86	270.41	-3.49	-55.35
N#CCCS(=O)(=O)[N-]C(=O)C1=CSC(C[NH3+])=N1	REAL250004998239	1	27	0.0	-76.51	273.88	-3.10	-79.61
N#CCCS(=O)(=O)[N-]C(=O)CNCC(F)(F)F	REAL250004998240	0	26	-1.0	-43.47	266.25	-1.80	-45.27
N#CCCS(=O)(=O)[N-]C(=O)C1(N)CC2=CC=CC=C2C1	REAL250004998241	0	34	-1.0	-45.23	306.20	0.73	-44.50
COC1=CC=CC=C1C(N)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998242	0	34	-1.0	-46.21	308.18	-0.77	-46.98
CS(=O)(=O)CC[C@H](N)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998243	0	32	-1.0	-57.32	307.17	-5.08	-62.40
N#CCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC1=CC=CC=C1	REAL250004998244	0	37	0.0	-41.84	323.61	1.54	-40.30
CC1=C(C(=O)[N-]S(=O)(=O)CCC#N)SC(N)=N1	REAL250004998245	0	26	-1.0	-47.51	265.27	-1.42	-48.93
CSCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004998246	0	34	0.0	-42.53	308.96	-0.22	-42.75
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1Cl	REAL250004998247	0	27	-1.0	-49.68	274.30	0.33	-49.35
C=CCC1(C(=O)[N-]S(=O)(=O)CCC#N)CCC[NH2+]1	REAL250004998248	0	35	0.0	-42.38	299.54	1.50	-40.88
N#CCCS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CCCCC1	REAL250004998249	0	40	0.0	-49.21	309.81	0.44	-48.77
N#CCCS(=O)(=O)[N-]C(=O)CN1CCNCC1=O	REAL250004998250	0	31	-1.0	-54.56	284.95	-2.91	-57.47
N#CCCS(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004998251	0	34	0.0	-37.44	281.61	0.39	-37.05
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1O	REAL250004998252	0	28	-1.0	-51.91	270.54	-1.76	-53.67
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCCN2	REAL250004998253	0	34	-1.0	-50.54	299.22	1.90	-48.64
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004998254	0	28	0.0	-76.23	270.56	-1.88	-78.11
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CN)O1	REAL250004998254	1	27	-1.0	-49.67	267.10	-2.29	-51.96
N#CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CC=CC=C21	REAL250004998255	0	35	0.0	-57.34	301.84	2.32	-55.02
N#CCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004998256	0	32	0.0	-42.85	274.75	0.02	-42.83
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998257	0	33	0.0	-58.20	282.68	-2.73	-60.93
N#CCCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CCCO1	REAL250004998258	0	35	0.0	-40.94	306.57	-0.55	-41.49
CC(C)[C@H]([NH3+])C(=O)NCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004998259	0	37	0.0	-59.54	320.42	-3.19	-62.73
N#CCCS(=O)(=O)[N-]C(=O)CC([NH3+])CC1=CC=CC=C1	REAL250004998260	0	37	0.0	-41.83	323.58	1.55	-40.28
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1N	REAL250004998261	0	27	-1.0	-41.23	262.97	0.22	-41.01
CC(C(=O)[N-]S(=O)(=O)CCC#N)C([NH3+])C1=CC=CC=C1	REAL250004998262	0	37	0.0	-37.36	312.80	1.34	-36.02
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CC[NH2+]CC2=C1	REAL250004998263	0	35	0.0	-75.09	307.77	2.07	-73.02
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CC[NH2+]C2	REAL250004998264	0	35	0.0	-67.40	302.17	2.01	-65.39
N#CCCS(=O)(=O)[N-]C(=O)C(N)CC1CCCCC1	REAL250004998265	0	39	-1.0	-44.52	322.78	0.80	-43.72
N#CCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCCCC1	REAL250004998265	1	40	0.0	-43.41	326.91	0.87	-42.54
CC1=CC=CC=C1C(N)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998266	0	33	-1.0	-45.09	294.37	0.65	-44.44
CC1=CC=C(C(N)C(=O)[N-]S(=O)(=O)CCC#N)C=C1	REAL250004998267	0	33	-1.0	-44.02	302.94	0.30	-43.72
N#CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004998268	0	32	0.0	-56.36	281.66	0.09	-56.27
N#CCCS(=O)(=O)[N-]C(=O)C(N)CC(F)F	REAL250004998269	0	26	-1.0	-43.47	255.83	-2.37	-45.84
N#CCCS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004998270	0	32	0.0	-56.19	283.67	0.29	-55.90
N#CCCS(=O)(=O)[N-]C(=O)CCC1=CN=C(N)S1	REAL250004998271	0	29	-1.0	-45.18	290.65	-0.44	-45.62
N#CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(F)F	REAL250004998272	0	31	0.0	-68.05	278.79	-0.21	-68.26
N#CCCS(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250004998273	0	35	0.0	-44.09	303.66	1.37	-42.72
N#CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1	REAL250004998274	0	29	0.0	-66.32	277.97	-2.77	-69.09
N#CCCS(=O)(=O)[N-]C(=O)C1=CN=C(CN)N=C1	REAL250004998274	1	28	-1.0	-42.74	274.50	-3.17	-45.91
CN1N=C(N)C=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998275	0	27	-1.0	-45.01	262.09	-1.18	-46.19
CN1N=C(C(=O)[N-]S(=O)(=O)CCC#N)C=C1N	REAL250004998276	0	27	-1.0	-54.14	265.28	-1.70	-55.84
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998277	0	30	-1.0	-48.54	277.91	0.47	-48.07
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998278	0	39	0.0	-38.00	316.99	1.39	-36.61
CNC(C(=O)[N-]S(=O)(=O)CCC#N)C1=CN(C)N=C1	REAL250004998279	0	33	-1.0	-48.19	308.37	-1.80	-49.99
C[NH2+]C(C(=O)[N-]S(=O)(=O)CCC#N)C1=CN(C)N=C1	REAL250004998279	1	34	0.0	-43.46	307.53	-0.56	-44.02
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998280	0	35	0.0	-58.06	301.49	-1.32	-59.38
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998281	0	35	-1.0	-41.63	302.43	-0.66	-42.29
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998281	1	36	0.0	-42.91	303.52	-0.36	-43.27
N#CCCS(=O)(=O)[N-]C(=O)C(N)CC1=NC=CC=N1	REAL250004998282	0	31	-1.0	-48.95	293.82	-2.41	-51.36
N#CCCS(=O)(=O)[N-]C(=O)C(N)C1=CSC=N1	REAL250004998283	0	26	-1.0	-49.77	269.17	-3.46	-53.23
N#CCCS(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004998284	0	32	0.0	-66.01	281.65	-1.01	-67.02
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998285	0	34	0.0	-54.10	286.07	0.28	-53.82
N#CCCS(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=N1	REAL250004998286	0	30	0.0	-81.91	287.18	-3.58	-85.49
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(N)=N1	REAL250004998287	0	26	-1.0	-51.70	257.81	-1.16	-52.86
N#CCCS(=O)(=O)[N-]C(=O)CC1[NH2+]CC2=CC=CC=C21	REAL250004998288	0	35	0.0	-37.47	309.22	1.96	-35.51
COC1=CC=CC(C(N)C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004998289	0	34	-1.0	-44.72	311.03	-1.09	-45.81
CC1(C(=O)[N-]S(=O)(=O)CCC#N)C[NH2+]CCO1	REAL250004998290	0	32	0.0	-43.65	275.78	-1.82	-45.47
CC1(C(=O)[N-]S(=O)(=O)CCC#N)CNCCO1	REAL250004998290	1	31	-1.0	-42.18	272.70	-3.18	-45.36
N#CCCS(=O)(=O)[N-]C(=O)C1CNC2=CC=CC=C21	REAL250004998291	0	31	-1.0	-47.19	286.23	0.86	-46.33
N#CCCS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004998292	0	34	0.0	-62.58	293.56	0.50	-62.08
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CC2=C1	REAL250004998293	0	32	0.0	-77.42	290.72	1.30	-76.12
N#CCCS(=O)(=O)[N-]C(=O)C1=CN=C(N)C=N1	REAL250004998294	0	25	-1.0	-50.15	252.52	-3.03	-53.18
N#CCCS(=O)(=O)[N-]C(=O)C1=CC2=C(CC[NH2+]C2)S1	REAL250004998295	0	32	0.0	-75.56	299.83	1.17	-74.39
C=CCCCC(N)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998296	0	33	-1.0	-44.38	299.35	-0.51	-44.89
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998296	1	34	0.0	-44.15	302.44	-0.18	-44.33
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004998297	0	36	0.0	-39.13	294.28	-0.45	-39.58
N#CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004998298	0	34	0.0	-52.50	283.34	0.18	-52.32
N#CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1N	REAL250004998299	0	30	-1.0	-44.98	280.90	0.54	-44.44
N#CCCS(=O)(=O)[N-]C(=O)COCC1CCC[NH2+]C1	REAL250004998300	0	38	0.0	-59.41	325.25	0.76	-58.65
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCNC2=C1	REAL250004998301	0	31	-1.0	-51.34	286.79	1.17	-50.17
CC1(C(=O)[N-]S(=O)(=O)CCC#N)CCCC[NH2+]1	REAL250004998302	0	34	0.0	-46.09	282.47	0.49	-45.60
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=N1	REAL250004998303	0	26	-1.0	-53.05	257.67	-2.03	-55.08
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004998304	0	31	0.0	-42.23	279.14	0.06	-42.17
N#CCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004998305	0	34	0.0	-66.06	281.02	0.18	-65.88
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004998306	0	34	0.0	-39.35	291.01	0.52	-38.83
N#CCCS(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004998307	0	34	0.0	-52.32	280.72	0.26	-52.06
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004998308	0	30	0.0	-65.58	282.97	-1.82	-67.40
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(CN)=C1	REAL250004998308	1	29	-1.0	-46.33	279.50	-2.22	-48.55
N#CCCS(=O)(=O)[N-]C(=O)C(N)C1(C(F)(F)F)CC1	REAL250004998309	0	30	-1.0	-47.21	284.34	-1.21	-48.42
N#CCCS(=O)(=O)[N-]C(=O)C1=CN(CCC[NH3+])N=N1	REAL250004998310	0	33	0.0	-81.28	308.68	-2.82	-84.10
CC([NH3+])C1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C=C1	REAL250004998311	0	34	0.0	-81.01	305.31	0.75	-80.26
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCN2	REAL250004998312	0	31	-1.0	-49.84	284.74	1.12	-48.72
N#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=N1	REAL250004998313	0	29	-1.0	-51.95	277.78	-1.18	-53.13
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004998314	0	30	-1.0	-50.14	281.81	0.77	-49.37
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998315	0	35	-1.0	-44.59	304.11	-0.55	-45.14
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998315	1	36	0.0	-43.62	307.20	-0.22	-43.84
N#CCCS(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004998316	0	34	0.0	-53.93	286.41	-0.78	-54.71
N#CCCS(=O)(=O)[N-]C(=O)C1CC2CCC1[NH2+]C2	REAL250004998317	0	35	0.0	-57.86	286.00	0.54	-57.32
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004998318	0	36	0.0	-39.17	294.28	-0.46	-39.63
N#CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCC([NH3+])CC2	REAL250004998319	0	41	0.0	-76.66	334.56	1.00	-75.66
CC1(C)C[NH2+]C(CC(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004998320	0	37	0.0	-37.79	311.34	1.04	-36.75
N#CCCS(=O)(=O)[N-]C(=O)C1(C2CC[NH2+]CC2)CC1	REAL250004998321	0	38	0.0	-55.72	315.22	1.80	-53.92
N#CCCS(=O)(=O)[N-]C(=O)C1CCCC12CC[NH2+]CC2	REAL250004998322	0	41	0.0	-62.89	322.57	1.70	-61.19
CC1CCC(N)(C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004998323	0	33	-1.0	-44.04	287.23	-0.78	-44.82
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004998323	1	34	0.0	-49.96	290.39	-0.54	-50.50
CC1(C)CCCC1(N)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998324	0	36	-1.0	-43.69	298.14	-0.07	-43.76
CC1(C)CCCC1([NH3+])C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998324	1	37	0.0	-48.44	299.06	0.12	-48.32
N#CCCS(=O)(=O)[N-]C(=O)C1NOC2CCCC21	REAL250004998325	0	32	-1.0	-44.49	278.61	-1.04	-45.53
N#CCCS(=O)(=O)[N-]C(=O)C(N)C1CCOC1	REAL250004998326	0	31	-1.0	-40.00	279.61	-3.20	-43.20
N#CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004998326	1	32	0.0	-44.35	281.36	-2.88	-47.23
N#CCCS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C[NH2+]1	REAL250004998327	0	32	0.0	-42.82	296.16	0.58	-42.24
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004998328	0	36	0.0	-40.50	298.89	-0.30	-40.80
N#CCCS(=O)(=O)[N-]C(=O)CC[C@@H]1CCCC[NH2+]1	REAL250004998329	0	37	0.0	-55.36	309.87	1.41	-53.95
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC[NH3+])C=C1	REAL250004998330	0	34	0.0	-84.67	309.14	0.81	-83.86
COC(=O)CC[C@@H](N)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998331	0	32	-1.0	-45.66	300.97	-1.79	-47.45
COC(=O)CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998331	1	33	0.0	-53.28	302.10	-1.48	-54.76
N#CCCS(=O)(=O)[N-]C(=O)C1=CC2=C(C[NH2+]CC2)S1	REAL250004998332	0	32	0.0	-77.50	299.84	1.14	-76.36
COC(=O)C[C@@H](N)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998333	0	29	-1.0	-41.99	279.08	-2.54	-44.53
N#CCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCCC1	REAL250004998334	0	37	0.0	-60.82	309.50	0.24	-60.58
N#CCCS(=O)(=O)[N-]C(=O)C1NCCC2=C1C=CO2	REAL250004998335	0	31	-1.0	-49.25	286.51	-1.07	-50.32
N#CCCS(=O)(=O)[N-]C(=O)C1C2NCCOC21	REAL250004998336	0	29	-1.0	-44.75	266.20	-3.25	-48.00
N#CCCS(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004998336	1	30	0.0	-41.85	257.84	-1.66	-43.51
N#CCCS(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004998337	0	32	0.0	-56.08	278.46	0.47	-55.61
COC(=O)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004998338	0	33	0.0	-42.49	297.38	-1.40	-43.89
CC1CCCC1(N)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998339	0	33	-1.0	-45.73	282.61	-0.92	-46.65
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998339	1	34	0.0	-50.42	284.70	-0.62	-51.04
CC1=NSC(C(=O)[N-]S(=O)(=O)CCC#N)=C1N	REAL250004998340	0	26	-1.0	-44.74	263.55	-1.76	-46.50
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998341	0	34	0.0	-51.93	284.44	-0.14	-52.07
COC1=CC=C(C(N)C(=O)[N-]S(=O)(=O)CCC#N)C=C1	REAL250004998342	0	34	-1.0	-44.09	311.03	-1.08	-45.17
CN1N=NC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998343	0	30	0.0	-43.16	278.46	-3.36	-46.52
CN1N=NC(CN)=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998343	1	29	-1.0	-42.99	274.98	-3.76	-46.75
CC1(C)CC[NH2+]CC1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998344	0	37	0.0	-58.14	294.71	0.44	-57.70
N#CCCS(=O)(=O)[N-]C(=O)C1=C2CC([NH3+])CCN2N=C1	REAL250004998345	0	35	0.0	-74.94	309.19	-1.47	-76.41
N#CCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250004998346	0	30	0.0	-72.86	282.65	-1.79	-74.65
N#CCCS(=O)(=O)[N-]C(=O)C1=COC([C@@H]2CCC[NH2+]2)=N1	REAL250004998347	0	34	0.0	-66.68	309.83	-2.60	-69.28
N#CCCS(=O)(=O)[N-]C(=O)C1=COC([C@@H]2CCCN2)=N1	REAL250004998347	1	33	-1.0	-49.89	307.47	-3.91	-53.80
N#CCCS(=O)(=O)[N-]C(=O)C(N)CC(F)(F)F	REAL250004998348	0	26	-1.0	-38.28	262.21	-2.03	-40.31
CC1=C(C(=O)[N-]S(=O)(=O)CCC#N)SC(CN)=N1	REAL250004998349	0	29	-1.0	-46.16	287.86	-2.69	-48.85
CC1=C(C(=O)[N-]S(=O)(=O)CCC#N)SC(C[NH3+])=N1	REAL250004998349	1	30	0.0	-73.90	291.33	-2.28	-76.18
N#CCCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1CCOC1	REAL250004998350	0	35	0.0	-52.92	296.33	-1.82	-54.74
N#CCCS(=O)(=O)[N-]C(=O)CC[C@H]1CCCC[NH2+]1	REAL250004998351	0	37	0.0	-55.37	309.87	1.41	-53.96
CC1(C)CCC(N)(C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004998352	0	36	-1.0	-41.75	298.99	-0.50	-42.25
CC1(C)CCC([NH3+])(C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004998352	1	37	0.0	-49.70	308.26	-0.12	-49.82
N#CCCS(=O)(=O)[N-]C(=O)C1CCC2C(N1)C2(F)F	REAL250004998353	0	31	-1.0	-45.23	283.86	-0.62	-45.85
N#CCCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2	REAL250004998354	0	33	0.0	-70.75	294.02	-2.52	-73.27
COC1CC(N)(C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004998355	0	31	-1.0	-41.48	282.37	-3.07	-44.55
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004998355	1	32	0.0	-53.53	285.77	-2.78	-56.31
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C[NH3+]	REAL250004998356	0	37	0.0	-55.87	297.50	-0.16	-56.03
N#CCCS(=O)(=O)[N-]C(=O)C(F)C1CCC[NH2+]CC1	REAL250004998357	0	37	0.0	-68.74	307.36	0.75	-67.99
N#CCCS(=O)(=O)[N-]C(=O)CC(C[NH3+])C1CCC1	REAL250004998358	0	37	0.0	-51.63	307.67	0.34	-51.29
N#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004998359	0	31	0.0	-60.36	282.44	-0.23	-60.59
N#CCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004998360	0	32	0.0	-72.00	282.41	-1.92	-73.92
N#CCCS(=O)(=O)[N-]C(=O)C1=C2C[NH2+]CCN2C=N1	REAL250004998361	0	32	0.0	-71.88	287.99	0.28	-71.60
N#CCCS(=O)(=O)[N-]C(=O)C1=C2CNCCN2C=N1	REAL250004998361	1	31	-1.0	-55.56	284.88	-1.07	-56.63
N#CCCS(=O)(=O)[N-]C(=O)[C@H](N)CC1=CC=CC=N1	REAL250004998362	0	32	-1.0	-44.99	298.52	-0.96	-45.95
CC1=CC=CN=C1CC(N)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998363	0	35	-1.0	-47.23	315.17	-0.85	-48.08
N#CCCS(=O)(=O)[N-]C(=O)C(N)CCC1=CC=NC=C1	REAL250004998364	0	35	-1.0	-46.44	319.84	-0.58	-47.02
N#CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCC2	REAL250004998365	0	35	0.0	-56.89	295.02	0.56	-56.33
N#CCCS(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004998366	0	34	0.0	-56.65	294.16	0.64	-56.01
N#CCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOCC1	REAL250004998367	0	38	0.0	-63.93	310.50	-1.86	-65.79
N#CCCS(=O)(=O)[N-]C(=O)CO[C@H]1CC[C@H]([NH3+])CC1	REAL250004998368	0	38	0.0	-78.28	324.63	-0.28	-78.56
N#CCCS(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CC=NC=C1	REAL250004998369	0	32	-1.0	-41.57	300.23	-1.35	-42.92
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(N)=C1	REAL250004998370	0	26	-1.0	-46.55	257.15	-1.04	-47.59
N#CCCS(=O)(=O)[N-]C(=O)C(N)CC1CC=CCC1	REAL250004998371	0	37	-1.0	-41.53	318.22	0.53	-41.00
N#CCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC=CCC1	REAL250004998371	1	38	0.0	-43.19	319.27	0.81	-42.38
N#CCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOC1	REAL250004998372	0	35	0.0	-66.30	298.73	-2.42	-68.72
C[C@@]1(CCC(=O)[N-]S(=O)(=O)CCC#N)CCC[NH2+]1	REAL250004998373	0	37	0.0	-54.61	308.68	0.90	-53.71
CC1=NC=C2C(=N1)CNC2C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998374	0	32	-1.0	-47.23	299.58	-2.19	-49.42
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCC#N)CC(OC)C1	REAL250004998375	0	35	0.0	-50.21	301.64	-1.04	-51.25
CC1(C)COCCC1(N)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998376	0	37	-1.0	-44.78	298.05	-2.04	-46.82
CC1(C)COCCC1([NH3+])C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998376	1	38	0.0	-46.71	298.62	-1.62	-48.33
N#CCCS(=O)(=O)[N-]C(=O)[C@@]1(N)CC[C@H](O)C1	REAL250004998377	0	31	-1.0	-45.67	276.43	-4.85	-50.52
N#CCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004998377	1	32	0.0	-48.93	279.65	-4.58	-53.51
CC1(C)CCC(C(=O)[N-]S(=O)(=O)CCC#N)[NH2+]C1	REAL250004998378	0	37	0.0	-37.39	304.00	1.09	-36.30
N#CCCS(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004998379	0	30	0.0	-44.60	268.12	-2.44	-47.04
N#CCCS(=O)(=O)[N-]C(=O)C12COC(CN1)C2	REAL250004998379	1	29	-1.0	-44.68	264.59	-3.64	-48.32
N#CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC12CCC2	REAL250004998380	0	38	0.0	-57.47	302.57	1.22	-56.25
C[NH2+]C(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998381	0	37	0.0	-36.88	323.75	2.45	-34.43
N#CCCS(=O)(=O)[N-]C(=O)[C@@H](N)CC1CCCCC1	REAL250004998382	0	39	-1.0	-41.62	325.86	0.60	-41.02
N#CCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC1CCCCC1	REAL250004998382	1	40	0.0	-43.43	326.91	0.87	-42.56
N#CCCS(=O)(=O)[N-]C(=O)C(N)CCC1=CC=CC=N1	REAL250004998383	0	35	-1.0	-46.31	321.09	-0.59	-46.90
N#CCCS(=O)(=O)[N-]C(=O)C(N)CN1C=NC=N1	REAL250004998384	0	29	-1.0	-44.29	277.25	-0.59	-44.88
N#CCCS(=O)(=O)[N-]C(=O)[C@H](N)CCC1=CC=CC=C1	REAL250004998385	0	36	-1.0	-45.83	324.95	1.17	-44.66
N#CCCS(=O)(=O)[N-]C(=O)[C@@H](N)CCC1=CC=CC=C1	REAL250004998386	0	36	-1.0	-42.72	326.90	1.21	-41.51
N#CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CNN=C21	REAL250004998387	0	32	0.0	-62.99	286.98	-1.68	-64.67
N#CCCS(=O)(=O)[N-]C(=O)C1CNCC2=CNN=C21	REAL250004998387	1	31	-1.0	-50.65	283.82	-3.06	-53.71
N#CCCS(=O)(=O)[N-]C(=O)C1CC2CC1CC2[NH3+]	REAL250004998388	0	35	0.0	-77.05	292.27	-0.30	-77.35
N#CCCS(=O)(=O)[N-]C(=O)CC([NH3+])CC1CCCC1	REAL250004998389	0	40	0.0	-41.45	328.08	1.15	-40.30
N#CCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CS1	REAL250004998390	0	28	0.0	-44.57	272.61	-1.02	-45.59
N#CCCS(=O)(=O)[N-]C(=O)C(N)CC1CCCCO1	REAL250004998391	0	37	-1.0	-45.68	315.94	-0.94	-46.62
N#CCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCCCO1	REAL250004998391	1	38	0.0	-37.71	319.07	-0.62	-38.33
N#CCCS(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004998392	0	32	0.0	-66.20	287.17	-0.65	-66.85
N#CCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC(F)=C1	REAL250004998393	0	34	0.0	-43.72	308.79	0.87	-42.85
N#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004998394	0	35	0.0	-57.34	300.02	0.94	-56.40
N#CCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H](C2CCC2)[NH2+]C1	REAL250004998395	0	41	0.0	-50.18	337.45	2.43	-47.75
N#CCCS(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250004998396	0	35	0.0	-41.68	285.94	0.65	-41.03
CC1=C(C(N)C(=O)[N-]S(=O)(=O)CCC#N)C=NN1C	REAL250004998397	0	33	-1.0	-46.04	302.65	-2.16	-48.20
CCN1N=CC(N)=C1C=CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004998398	0	34	-1.0	-46.06	318.34	-0.45	-46.51
COC1C[NH2+]CCC1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998399	0	35	0.0	-55.84	294.38	-0.50	-56.34
N#CCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004998400	0	28	0.0	-50.71	266.97	-1.99	-52.70
N#CCCS(=O)(=O)[N-]C(=O)C1=C(CN)OC=C1	REAL250004998400	1	27	-1.0	-45.73	263.51	-2.40	-48.13
N#CCCS(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C[NH2+]1	REAL250004998401	0	38	0.0	-37.42	318.40	1.75	-35.67
N#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004998402	0	35	0.0	-38.50	293.88	0.95	-37.55
N#CCCS(=O)(=O)[N-]C(=O)C(N)CC1=CC=CC(F)=C1	REAL250004998403	0	33	-1.0	-41.34	311.71	0.48	-40.86
N#CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CCCCC1	REAL250004998404	0	40	0.0	-39.69	319.58	1.05	-38.64
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004998405	0	34	0.0	-58.39	290.39	0.32	-58.07
N#CCCS(=O)(=O)[N-]C(=O)C[C@@H]1CC[C@H]([NH3+])CC1	REAL250004998406	0	37	0.0	-69.90	300.98	-0.17	-70.07
N#CCCS(=O)(=O)[N-]C(=O)C[C@@H]1CC2(CC2)C[NH2+]1	REAL250004998407	0	35	0.0	-37.28	303.01	1.25	-36.03
N#CCCS(=O)(=O)[N-]C(=O)C1CCC(C2CCC2)[NH2+]C1	REAL250004998408	0	41	0.0	-43.92	331.14	2.41	-41.51
CC1=NC(N)=NC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998409	0	28	-1.0	-42.90	268.39	-0.05	-42.95
N#CCCS(=O)(=O)[N-]C(=O)C(N)C1CC(F)(F)C1	REAL250004998410	0	30	-1.0	-39.99	286.17	-1.20	-41.19
N#CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC(F)(F)C1	REAL250004998410	1	31	0.0	-49.68	282.12	-0.74	-50.42
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004998411	0	31	-1.0	-43.50	282.12	-3.08	-46.58
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004998411	1	32	0.0	-47.21	285.43	-2.83	-50.04
CC(C)(C(=O)[N-]S(=O)(=O)CCC#N)C1=CC[NH2+]CC1	REAL250004998412	0	38	0.0	-57.95	313.23	1.26	-56.69
N#CCCS(=O)(=O)[N-]C(=O)C1CC2(C[NH2+]1)CCCCC2	REAL250004998413	0	41	0.0	-40.67	328.00	1.89	-38.78
CC1=NN(C)C=C1C(N)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998414	0	33	-1.0	-47.59	304.10	-1.82	-49.41
N#CCCS(=O)(=O)[N-]C(=O)C(N)CC1CCOC1	REAL250004998415	0	34	-1.0	-41.31	297.72	-2.19	-43.50
N#CCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOC1	REAL250004998415	1	35	0.0	-45.59	299.15	-2.07	-47.66
COC(=O)[C@@]1(N)C[C@H](C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004998416	0	33	-1.0	-45.48	303.54	-1.58	-47.06
COC(=O)[C@@]1([NH3+])C[C@H](C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004998416	1	34	0.0	-60.59	306.79	-1.33	-61.92
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998417	0	34	0.0	-40.66	279.86	0.44	-40.22
N#CCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CCSC1	REAL250004998418	0	32	0.0	-38.64	284.74	-0.75	-39.39
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004998419	0	34	0.0	-58.37	290.36	0.32	-58.05
N#CCCS(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004998420	0	28	0.0	-71.40	273.15	-1.70	-73.10
N#CCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004998421	0	31	0.0	-39.12	277.17	0.03	-39.09
N#CCCS(=O)(=O)[N-]C(=O)C1CCC2(CC[NH2+]C2)CC1	REAL250004998422	0	41	0.0	-72.22	328.05	1.75	-70.47
C=C(F)C1(CC(=O)[N-]S(=O)(=O)CCC#N)C[NH2+]C1	REAL250004998423	0	32	0.0	-56.77	284.36	-0.35	-57.12
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CCC2=C1	REAL250004998424	0	35	0.0	-80.78	307.79	2.07	-78.71
CC1(C)[NH2+]CCC1CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004998425	0	37	0.0	-57.36	305.30	0.68	-56.68
C=CC1(CC(=O)[N-]S(=O)(=O)CCC#N)CC[NH2+]CC1	REAL250004998426	0	38	0.0	-63.02	304.39	0.92	-62.10
N#CCCS(=O)(=O)[N-]C(=O)C1CC2(CCCC2)C[NH2+]1	REAL250004998427	0	38	0.0	-40.16	312.62	1.34	-38.82
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CCC#N)C[NH2+]1	REAL250004998428	0	34	0.0	-40.43	284.50	0.52	-39.91
N#CCCS(=O)(=O)[N-]C(=O)C[NH2+]CCC(F)(F)F	REAL250004998429	0	30	0.0	-44.92	290.12	0.23	-44.69
N#CCCS(=O)(=O)[N-]C(=O)CNCCC(F)(F)F	REAL250004998429	1	29	-1.0	-41.97	287.12	-1.12	-43.09
N#CCCS(=O)(=O)[N-]C(=O)C1[NH2+]C[C@@H]2CCCC[C@H]12	REAL250004998430	0	38	0.0	-41.34	311.66	1.34	-40.00
N#CCCS(=O)(=O)[N-]C(=O)C1CCC2(CCC2)C[NH2+]1	REAL250004998431	0	38	0.0	-38.00	314.39	1.63	-36.37
N#CCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004998432	0	28	0.0	-48.29	265.34	-2.05	-50.34
N#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1CC1CC1	REAL250004998433	0	38	0.0	-60.85	324.55	1.81	-59.04
COC1NC(C(=O)[N-]S(=O)(=O)CCC#N)CCC1F	REAL250004998434	0	34	-1.0	-42.94	304.00	-2.67	-45.61
N#CCCS(=O)(=O)[N-]C(=O)C(N)C1CC2CCC1C2	REAL250004998435	0	37	-1.0	-42.21	306.84	0.53	-41.68
N#CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CCC1C2	REAL250004998435	1	38	0.0	-43.99	304.41	0.89	-43.10
CC1CCC(C(=O)[N-]S(=O)(=O)CCC#N)[NH2+]C1	REAL250004998436	0	34	0.0	-38.34	291.01	0.49	-37.85
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998437	0	30	0.0	-50.42	282.83	-2.10	-52.52
CC(N)C1=NOC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998437	1	29	-1.0	-44.85	279.56	-2.43	-47.28
C=CCC1(C(=O)[N-]S(=O)(=O)CCC#N)CCC[NH2+]CC1	REAL250004998438	0	41	0.0	-45.26	315.67	2.27	-42.99
N#CCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250004998439	0	35	0.0	-39.62	298.69	0.87	-38.75
CC1=CC(C(N)C(=O)[N-]S(=O)(=O)CCC#N)=CC(C)=C1	REAL250004998440	0	36	-1.0	-44.58	324.35	0.94	-43.64
N#CCCS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004998441	0	31	0.0	-50.74	275.49	-0.21	-50.95
CN1N=CC2=C1CCNC2C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998442	0	34	-1.0	-51.95	307.66	-1.54	-53.49
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CCC#N)[NH2+]C1	REAL250004998443	0	34	0.0	-42.88	283.48	0.27	-42.61
N#CCCS(=O)(=O)[N-]C(=O)C1CC2(CC2)CCC1[NH3+]	REAL250004998444	0	38	0.0	-51.80	305.93	1.16	-50.64
N#CCCS(=O)(=O)[N-]C(=O)C1(N)CC(C(F)F)C1	REAL250004998445	0	30	-1.0	-49.42	280.79	-1.16	-50.58
N#CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC(C(F)F)C1	REAL250004998445	1	31	0.0	-48.00	283.80	-0.93	-48.93
COC(=O)CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004998446	0	36	0.0	-46.94	319.69	-0.64	-47.58
N#CCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004998447	0	32	0.0	-41.33	279.59	0.56	-40.77
N#CCCS(=O)(=O)[N-]C(=O)C1(C2=CC[NH2+]CC2)CC1	REAL250004998448	0	36	0.0	-69.41	311.72	1.65	-67.76
N#CCCS(=O)(=O)[N-]C(=O)C12CC[NH2+]C1CCCCC2	REAL250004998449	0	41	0.0	-47.54	319.09	1.21	-46.33
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C[NH3+])CC1	REAL250004998450	0	37	0.0	-77.24	308.58	0.13	-77.11
N#CCCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCC[NH2+]C2)O1	REAL250004998451	0	35	0.0	-73.70	307.95	0.81	-72.89
N#CCCS(=O)(=O)[N-]C(=O)C1(N)CCCCCC1	REAL250004998452	0	36	-1.0	-43.48	290.80	0.38	-43.10
N#CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCCCC1	REAL250004998452	1	37	0.0	-47.32	284.86	0.14	-47.18
CC(C)(C(=O)[N-]S(=O)(=O)CCC#N)C1CC[NH2+]CC1	REAL250004998453	0	40	0.0	-50.18	315.49	1.22	-48.96
N#CCCS(=O)(=O)[N-]C(=O)C1=CON=C1C1(C[NH3+])CC1	REAL250004998454	0	34	0.0	-50.61	312.57	-0.77	-51.38
N#CCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004998455	0	35	0.0	-43.21	286.37	0.80	-42.41
N#CCCS(=O)(=O)[N-]C(=O)CN1C=C(N)C=N1	REAL250004998456	0	27	-1.0	-50.13	265.04	-2.13	-52.26
N#CCCS(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004998457	0	32	0.0	-65.29	287.00	-0.68	-65.97
N#CCCS(=O)(=O)[N-]C(=O)C(N)CC1=CC=CS1	REAL250004998458	0	30	-1.0	-44.10	293.60	-0.53	-44.63
N#CCCS(=O)(=O)[N-]C(=O)CC[C@@H]1C[C@H]([NH3+])C1	REAL250004998459	0	34	0.0	-69.28	297.98	-0.30	-69.58
C#CCC1(C(=O)[N-]S(=O)(=O)CCC#N)CC[NH2+]CC1	REAL250004998460	0	36	0.0	-52.96	305.15	1.63	-51.33
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000746	0	36	0.0	-50.98	319.28	0.23	-50.75
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)CCC1	REAL250005000747	0	34	0.0	-57.72	297.74	-0.34	-58.06
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000748	0	33	0.0	-50.24	296.88	-0.71	-50.95
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000749	0	36	0.0	-49.91	318.37	0.05	-49.86
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000750	0	34	0.0	-46.52	305.50	0.12	-46.40
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250005000751	0	34	0.0	-74.90	300.65	-0.57	-75.47
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250005000752	0	32	0.0	-70.99	289.93	-1.67	-72.66
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CNCCO1	REAL250005000752	1	31	-1.0	-62.48	288.10	-3.14	-65.62
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250005000753	0	34	0.0	-54.57	300.10	-1.42	-55.99
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(N)CC1CC1	REAL250005000754	0	33	-1.0	-59.31	304.77	-1.32	-60.63
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250005000754	1	34	0.0	-52.56	306.21	-0.95	-53.51
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250005000755	0	32	0.0	-71.02	289.90	-1.68	-72.70
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CNCCO1	REAL250005000755	1	31	-1.0	-61.91	286.74	-3.03	-64.94
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(N)C1CCC1	REAL250005000756	0	33	-1.0	-56.77	300.98	-1.57	-58.34
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250005000756	1	34	0.0	-53.65	302.67	-1.18	-54.83
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000757	0	33	0.0	-66.72	297.26	-0.83	-67.55
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000758	0	33	0.0	-53.13	291.46	-0.86	-53.99
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250005000759	0	31	0.0	-74.03	282.52	-2.10	-76.13
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000760	0	33	0.0	-72.89	291.81	-2.08	-74.97
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000761	0	36	0.0	-76.91	322.85	0.07	-76.84
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CSCN1	REAL250005000762	0	28	-1.0	-53.96	277.45	-2.64	-56.60
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250005000762	1	29	0.0	-48.80	280.71	-1.23	-50.03
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000763	0	34	0.0	-51.08	300.44	-0.54	-51.62
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O	REAL250005000764	0	30	-1.0	-60.61	286.94	-6.68	-67.29
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250005000765	0	32	0.0	-47.68	286.02	-3.85	-51.53
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000766	0	34	0.0	-49.71	306.83	-3.29	-53.00
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(N)C1CC1	REAL250005000767	0	30	-1.0	-56.48	280.77	-1.86	-58.34
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250005000767	1	31	0.0	-56.56	282.35	-1.77	-58.33
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000768	0	33	0.0	-78.26	296.80	-2.08	-80.34
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000769	0	30	0.0	-50.20	273.88	-1.44	-51.64
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)CC1	REAL250005000770	0	31	0.0	-58.77	285.94	-0.62	-59.39
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000771	0	35	-1.0	-55.97	316.59	-1.25	-57.22
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000771	1	36	0.0	-52.84	317.83	-0.95	-53.79
CC1(C(N)C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)CC1	REAL250005000772	0	33	-1.0	-60.19	300.74	-1.77	-61.96
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250005000773	0	34	0.0	-78.13	300.25	-1.46	-79.59
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250005000774	0	29	0.0	-74.00	273.98	-1.38	-75.38
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250005000775	0	32	0.0	-73.00	289.15	-0.45	-73.45
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000776	0	30	-1.0	-59.58	287.32	-2.42	-62.00
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000776	1	31	0.0	-54.23	289.38	-2.07	-56.30
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000777	0	30	-1.0	-58.08	280.90	-5.76	-63.84
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000778	0	30	-1.0	-58.08	280.90	-5.76	-63.84
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250005000779	0	34	0.0	-66.73	297.86	-0.54	-67.27
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250005000780	0	34	0.0	-49.74	299.67	-0.68	-50.42
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250005000781	0	34	0.0	-49.00	303.84	-0.88	-49.88
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000782	0	35	-1.0	-61.60	303.24	-1.81	-63.41
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000782	1	36	0.0	-57.11	305.53	-1.44	-58.55
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250005000783	0	34	0.0	-77.90	312.89	-3.20	-81.10
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000784	0	34	0.0	-77.36	308.57	-1.40	-78.76
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250005000785	0	34	0.0	-79.18	303.92	-1.36	-80.54
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250005000786	0	34	0.0	-62.99	300.43	-1.64	-64.63
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000787	0	36	0.0	-74.31	316.05	-1.05	-75.36
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250005000788	0	34	0.0	-72.61	305.19	-1.04	-73.65
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000789	0	33	0.0	-63.60	301.55	-0.66	-64.26
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000790	0	33	-1.0	-62.04	302.18	-3.66	-65.70
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(N)CC=CC1	REAL250005000791	0	31	-1.0	-58.56	288.67	-1.86	-60.42
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250005000791	1	32	0.0	-59.11	292.13	-1.60	-60.71
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250005000792	0	30	0.0	-76.68	286.11	-2.56	-79.24
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000793	0	34	0.0	-63.05	314.35	-0.11	-63.16
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000794	0	27	-1.0	-60.36	266.47	-2.17	-62.53
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250005000795	0	34	0.0	-66.19	299.34	-1.40	-67.59
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250005000796	0	32	0.0	-75.82	295.40	-1.38	-77.20
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000797	0	27	-1.0	-61.87	265.75	-2.17	-64.04
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCCON	REAL250005000798	0	30	-1.0	-61.10	289.37	-2.56	-63.66
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000799	0	30	-1.0	-57.25	286.09	-4.50	-61.75
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000800	0	36	0.0	-50.77	309.01	-1.11	-51.88
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000801	0	36	0.0	-50.81	309.06	-1.10	-51.91
CC(C)(ON)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000802	0	30	-1.0	-62.97	283.28	-1.54	-64.51
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000803	0	33	0.0	-50.78	292.39	-1.61	-52.39
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000804	0	33	0.0	-50.81	292.39	-1.61	-52.42
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250005000805	0	34	0.0	-58.98	299.83	-1.52	-60.50
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H](N)CF	REAL250005000806	0	26	-1.0	-52.38	259.49	-3.49	-55.87
CCOCC(N)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000807	0	33	-1.0	-55.72	309.81	-3.70	-59.42
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000808	0	32	-1.0	-56.01	295.11	-2.03	-58.04
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000808	1	33	0.0	-53.61	296.29	-1.73	-55.34
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000809	0	34	0.0	-54.21	300.01	-0.61	-54.82
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250005000810	0	28	0.0	-72.11	267.13	-2.52	-74.63
CC1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)CC([NH3+])C1	REAL250005000811	0	34	0.0	-76.31	303.70	-1.66	-77.97
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250005000812	0	32	0.0	-84.88	294.14	-1.34	-86.22
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250005000813	0	32	0.0	-68.62	290.71	-0.75	-69.37
CC1CC(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)C[NH2+]1	REAL250005000814	0	34	0.0	-67.72	301.66	-0.70	-68.42
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000815	0	35	-1.0	-50.86	314.61	-1.57	-52.43
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000815	1	36	0.0	-47.29	317.73	-1.24	-48.53
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000816	0	35	-1.0	-50.82	314.62	-1.57	-52.39
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000816	1	36	0.0	-49.20	316.76	-0.98	-50.18
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000817	0	36	0.0	-45.52	318.18	-0.86	-46.38
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)=C1	REAL250005000818	0	34	0.0	-43.49	304.23	-0.29	-43.78
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000819	0	36	0.0	-45.31	318.16	-0.86	-46.17
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)=C1	REAL250005000820	0	32	0.0	-51.04	294.53	-0.88	-51.92
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000821	0	33	-1.0	-47.68	313.02	-1.53	-49.21
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000821	1	34	0.0	-48.94	314.14	-1.23	-50.17
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000822	0	34	0.0	-59.23	300.07	-0.73	-59.96
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000823	0	33	0.0	-70.79	297.00	-1.90	-72.69
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=C1	REAL250005000824	0	31	0.0	-51.79	290.59	-2.00	-53.79
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000825	0	33	0.0	-44.61	292.01	-1.87	-46.48
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)=C1	REAL250005000826	0	32	0.0	-80.41	298.38	-1.47	-81.88
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000827	0	34	0.0	-48.49	305.21	-1.01	-49.50
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)C1	REAL250005000828	0	34	0.0	-62.11	308.46	-0.32	-62.43
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000829	0	34	0.0	-71.98	309.54	-2.51	-74.49
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)=C1	REAL250005000830	0	34	0.0	-46.87	305.88	-1.23	-48.10
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)=C1	REAL250005000831	0	34	0.0	-72.87	308.61	-1.30	-74.17
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])=C1	REAL250005000832	0	34	0.0	-41.59	299.22	-1.26	-42.85
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])=C1	REAL250005000833	0	31	0.0	-60.22	288.24	-1.91	-62.13
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)=C1	REAL250005000834	0	32	0.0	-46.16	292.73	-0.31	-46.47
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])=C1	REAL250005000835	0	32	0.0	-47.92	291.10	-2.09	-50.01
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)=C1	REAL250005000836	0	32	0.0	-43.72	286.11	-0.53	-44.25
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)=C1	REAL250005000837	0	31	0.0	-44.94	284.00	-1.13	-46.07
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)=C1	REAL250005000838	0	34	0.0	-67.57	302.16	-0.49	-68.06
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=C1	REAL250005000839	0	30	0.0	-68.86	283.33	-2.55	-71.41
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)=C1	REAL250005000840	0	34	0.0	-62.12	302.04	-0.50	-62.62
CC(N)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000841	0	26	-1.0	-50.34	257.81	-3.65	-53.99
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000841	1	27	0.0	-49.18	261.00	-3.31	-52.49
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000842	0	32	-1.0	-47.53	294.82	-1.93	-49.46
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000842	1	33	0.0	-48.11	295.95	-1.62	-49.73
CC(C)CC(N)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000843	0	35	-1.0	-47.97	317.42	-1.56	-49.53
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000843	1	36	0.0	-49.51	317.54	-1.04	-50.55
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)CCCC[NH3+])=C1	REAL250005000844	0	33	0.0	-74.06	304.83	-1.76	-75.82
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C(N)CC(N)=O)=C1	REAL250005000845	0	30	-1.0	-50.55	294.49	-6.76	-57.31
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000846	0	29	-1.0	-50.76	275.99	-2.83	-53.59
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000846	1	30	0.0	-47.56	279.08	-2.50	-50.06
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)CON)=C1	REAL250005000847	0	24	-1.0	-51.99	250.61	-2.94	-54.93
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000848	0	27	0.0	-46.51	262.01	-2.02	-48.53
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000849	0	35	-1.0	-50.98	306.62	-1.41	-52.39
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2(N)CCCC2)=C1	REAL250005000850	0	33	-1.0	-49.61	299.06	-1.64	-51.25
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)=C1	REAL250005000850	1	34	0.0	-53.87	303.74	-1.48	-55.35
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])=C1	REAL250005000851	0	36	0.0	-75.88	326.33	-0.98	-76.86
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2(N)CC2)=C1	REAL250005000852	0	27	-1.0	-50.63	266.58	-2.71	-53.34
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000853	0	30	0.0	-58.53	283.56	-1.47	-60.00
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)=C1	REAL250005000854	0	32	0.0	-42.04	292.53	-0.37	-42.41
CC(N)(C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1)C1CC1	REAL250005000855	0	33	-1.0	-52.55	302.21	-1.35	-53.90
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1)C1CC1	REAL250005000855	1	34	0.0	-50.29	303.66	-0.95	-51.24
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000856	0	30	0.0	-46.37	279.01	-2.49	-48.86
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000857	0	35	-1.0	-48.98	315.85	-1.46	-50.44
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000857	1	36	0.0	-49.87	316.51	-1.23	-51.10
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=C1	REAL250005000858	0	31	0.0	-59.64	283.81	-1.24	-60.88
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])=C1	REAL250005000859	0	31	0.0	-68.66	299.27	-5.49	-74.15
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)CNC(=O)CN)=C1	REAL250005000859	1	30	-1.0	-48.43	295.98	-5.90	-54.33
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)=C1	REAL250005000860	0	34	0.0	-45.05	315.40	0.38	-44.67
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)=C1	REAL250005000861	0	34	0.0	-55.16	315.27	0.09	-55.07
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000862	0	33	0.0	-43.05	300.86	-0.66	-43.71
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000863	0	36	0.0	-55.28	322.41	-0.09	-55.37
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=C1	REAL250005000864	0	31	0.0	-42.60	292.92	-0.39	-42.99
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000865	0	26	-1.0	-50.48	257.31	-3.63	-54.11
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000865	1	27	0.0	-49.05	260.62	-3.31	-52.36
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)=C1	REAL250005000866	0	34	0.0	-43.10	302.13	-0.23	-43.33
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000867	0	30	0.0	-44.92	278.12	-1.45	-46.37
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000868	0	32	-1.0	-50.51	292.11	-1.89	-52.40
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000868	1	33	0.0	-47.62	295.18	-1.56	-49.18
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=C1	REAL250005000869	0	31	0.0	-45.87	285.19	-1.19	-47.06
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)=C1	REAL250005000870	0	34	0.0	-43.48	302.91	-0.29	-43.77
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000871	0	26	-1.0	-50.12	257.01	-3.58	-53.70
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000871	1	27	0.0	-49.21	260.63	-3.31	-52.52
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000872	0	32	-1.0	-50.49	292.09	-1.89	-52.38
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000872	1	33	0.0	-48.29	293.87	-1.89	-50.18
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000873	0	35	-1.0	-50.50	310.09	-1.25	-51.75
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000873	1	36	0.0	-48.06	313.17	-0.93	-48.99
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)=C1	REAL250005000874	0	32	0.0	-71.89	295.89	-0.48	-72.37
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)=C1	REAL250005000875	0	34	0.0	-42.55	303.31	-0.22	-42.77
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)=C1	REAL250005000876	0	32	0.0	-66.00	294.99	-1.73	-67.73
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CNCCO2)=C1	REAL250005000876	1	31	-1.0	-53.09	291.05	-3.04	-56.13
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000877	0	30	0.0	-44.97	283.69	-1.16	-46.13
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=C1	REAL250005000878	0	31	0.0	-68.21	287.39	-2.07	-70.28
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000879	0	32	-1.0	-47.79	300.18	-2.09	-49.88
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000879	1	33	0.0	-48.30	301.32	-1.79	-50.09
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CSCN2)=C1	REAL250005000880	0	28	-1.0	-49.46	283.24	-2.50	-51.96
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)=C1	REAL250005000880	1	29	0.0	-42.97	285.23	-1.22	-44.19
COCCC(N)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000881	0	33	-1.0	-51.94	310.40	-3.83	-55.77
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000881	1	34	0.0	-50.40	313.51	-3.50	-53.90
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000882	0	30	0.0	-45.21	278.90	-1.51	-46.72
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000883	0	35	-1.0	-47.76	321.68	-1.31	-49.07
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000883	1	36	0.0	-48.31	322.82	-1.01	-49.32
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000884	0	30	0.0	-64.20	279.22	-2.66	-66.86
CC1(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)CC[NH2+]C1	REAL250005000885	0	34	0.0	-58.69	303.46	-0.82	-59.51
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000886	0	30	0.0	-46.19	278.22	-2.42	-48.61
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000887	0	30	0.0	-46.21	278.23	-2.42	-48.63
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000888	0	36	0.0	-45.32	314.08	-1.18	-46.50
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2(N)CCC2)=C1	REAL250005000889	0	30	-1.0	-49.34	283.63	-2.30	-51.64
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=C1	REAL250005000889	1	31	0.0	-52.83	285.58	-2.02	-54.85
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2COCCN2)=C1	REAL250005000890	0	31	-1.0	-49.07	291.09	-4.07	-53.14
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2COCC[NH2+]2)=C1	REAL250005000890	1	32	0.0	-43.01	293.31	-2.64	-45.65
CC1(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)CCC[NH2+]1	REAL250005000891	0	34	0.0	-47.03	302.58	-0.50	-47.53
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2COCCN2)=C1	REAL250005000892	0	31	-1.0	-48.98	290.32	-4.01	-52.99
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2COCC[NH2+]2)=C1	REAL250005000892	1	32	0.0	-43.02	293.31	-2.64	-45.66
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)COCC[NH3+])=C1	REAL250005000893	0	31	0.0	-64.86	295.63	-2.87	-67.73
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000894	0	36	0.0	-65.70	317.69	-1.38	-67.08
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000895	0	33	0.0	-67.54	301.31	-1.82	-69.36
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000896	0	33	0.0	-62.39	293.89	-2.17	-64.56
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)=C1	REAL250005000897	0	31	0.0	-58.16	290.15	-1.31	-59.47
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000898	0	29	-1.0	-47.55	277.95	-2.81	-50.36
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000898	1	30	0.0	-47.38	279.08	-2.50	-49.88
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)=C1	REAL250005000899	0	34	0.0	-44.04	303.98	-0.68	-44.72
COCC(N)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000900	0	30	-1.0	-46.88	291.70	-4.64	-51.52
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000901	0	36	0.0	-71.47	308.30	-1.34	-72.81
CC1(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)C[NH2+]C1	REAL250005000902	0	31	0.0	-57.41	286.59	-1.61	-59.02
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000903	0	31	0.0	-67.40	290.37	-3.07	-70.47
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000904	0	29	0.0	-46.78	289.44	-0.67	-47.45
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000904	1	28	-1.0	-50.78	286.47	-2.05	-52.83
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000905	0	36	0.0	-44.42	322.98	0.27	-44.15
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)CCC1	REAL250005000906	0	34	0.0	-50.34	301.48	-0.30	-50.64
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000907	0	33	0.0	-43.51	300.58	-0.68	-44.19
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000908	0	36	0.0	-43.25	322.08	0.09	-43.16
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000909	0	34	0.0	-41.06	309.81	0.12	-40.94
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)=C1	REAL250005000910	0	34	0.0	-66.98	304.35	-0.52	-67.50
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)=C1	REAL250005000911	0	32	0.0	-65.06	294.22	-1.68	-66.74
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CNCCO2)=C1	REAL250005000911	1	31	-1.0	-53.04	291.05	-3.04	-56.08
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)=C1	REAL250005000912	0	34	0.0	-47.73	303.05	-1.32	-49.05
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C(N)CC2CC2)=C1	REAL250005000913	0	33	-1.0	-47.48	310.07	-1.31	-48.79
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)=C1	REAL250005000913	1	34	0.0	-47.91	310.52	-0.95	-48.86
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)=C1	REAL250005000914	0	32	0.0	-65.12	294.23	-1.68	-66.80
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2CNCCO2)=C1	REAL250005000914	1	31	-1.0	-53.40	291.81	-3.10	-56.50
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C(N)C2CCC2)=C1	REAL250005000915	0	33	-1.0	-47.92	304.24	-1.53	-49.45
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)=C1	REAL250005000915	1	34	0.0	-48.77	306.98	-1.18	-49.95
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000916	0	33	0.0	-59.22	300.96	-0.78	-60.00
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000917	0	33	0.0	-44.79	297.70	-0.79	-45.58
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=C1	REAL250005000918	0	31	0.0	-67.00	286.82	-2.11	-69.11
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000919	0	33	0.0	-65.25	295.50	-2.03	-67.28
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000920	0	36	0.0	-68.92	326.56	0.12	-68.80
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CSCN2)=C1	REAL250005000921	0	28	-1.0	-45.11	280.61	-2.62	-47.73
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)=C1	REAL250005000921	1	29	0.0	-43.95	285.02	-1.23	-45.18
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000922	0	34	0.0	-45.58	304.77	-0.55	-46.13
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O)=C1	REAL250005000923	0	30	-1.0	-50.41	293.73	-6.70	-57.11
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])=C1	REAL250005000924	0	32	0.0	-43.03	290.27	-3.85	-46.88
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000925	0	34	0.0	-43.90	311.12	-3.30	-47.20
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C(N)C2CC2)=C1	REAL250005000926	0	30	-1.0	-51.33	283.47	-1.89	-53.22
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)=C1	REAL250005000926	1	31	0.0	-50.41	286.64	-1.78	-52.19
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000927	0	33	0.0	-70.48	300.49	-2.04	-72.52
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000928	0	30	0.0	-44.82	278.12	-1.44	-46.26
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)CC1	REAL250005000929	0	31	0.0	-50.19	288.85	-0.53	-50.72
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000930	0	35	-1.0	-47.50	320.97	-1.26	-48.76
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000930	1	36	0.0	-47.91	322.09	-0.96	-48.87
CC1(C(N)C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)CC1	REAL250005000931	0	33	-1.0	-47.55	300.83	-1.16	-48.71
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)=C1	REAL250005000932	0	34	0.0	-69.31	303.79	-1.49	-70.80
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=C1	REAL250005000933	0	29	0.0	-67.23	278.29	-1.38	-68.61
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)=C1	REAL250005000934	0	32	0.0	-66.12	293.47	-0.45	-66.57
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000935	0	30	-1.0	-50.51	291.01	-2.38	-52.89
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000935	1	31	0.0	-45.59	294.15	-2.04	-47.63
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000936	0	30	-1.0	-53.44	283.26	-5.82	-59.26
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000937	0	30	-1.0	-53.44	283.26	-5.82	-59.26
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)=C1	REAL250005000938	0	34	0.0	-62.12	302.03	-0.50	-62.62
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)=C1	REAL250005000939	0	34	0.0	-44.38	304.78	-0.75	-45.13
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)=C1	REAL250005000940	0	34	0.0	-44.55	308.15	-0.88	-45.43
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000941	0	35	-1.0	-49.16	308.34	-1.65	-50.81
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000941	1	36	0.0	-50.21	309.23	-1.39	-51.60
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])=C1	REAL250005000942	0	34	0.0	-69.94	316.58	-3.16	-73.10
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000943	0	34	0.0	-69.36	312.27	-1.35	-70.71
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)=C1	REAL250005000944	0	34	0.0	-71.50	308.22	-1.37	-72.87
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)=C1	REAL250005000945	0	34	0.0	-55.75	304.17	-1.61	-57.36
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000946	0	36	0.0	-66.46	319.76	-1.01	-67.47
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)=C1	REAL250005000947	0	34	0.0	-65.81	309.47	-1.05	-66.86
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000948	0	33	0.0	-56.24	305.25	-0.62	-56.86
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000949	0	33	-1.0	-53.23	306.46	-3.66	-56.89
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2(N)CC=CC2)=C1	REAL250005000950	0	31	-1.0	-49.47	292.38	-1.82	-51.29
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)=C1	REAL250005000950	1	32	0.0	-51.12	295.03	-1.50	-52.62
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])=C1	REAL250005000951	0	30	0.0	-69.24	289.80	-2.51	-71.75
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000952	0	34	0.0	-55.87	318.04	-0.06	-55.93
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000953	0	27	-1.0	-53.25	270.04	-2.16	-55.41
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])=C1	REAL250005000954	0	34	0.0	-62.80	305.31	-1.53	-64.33
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)=C1	REAL250005000955	0	32	0.0	-70.09	299.67	-1.38	-71.47
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000956	0	27	-1.0	-51.84	270.76	-2.18	-54.02
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)CCCON)=C1	REAL250005000957	0	30	-1.0	-52.03	293.06	-2.51	-54.54
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000958	0	30	-1.0	-46.77	290.95	-4.58	-51.35
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000959	0	36	0.0	-45.01	313.34	-1.11	-46.12
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000960	0	36	0.0	-43.91	310.82	-1.02	-44.93
CC(C)(ON)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000961	0	30	-1.0	-53.80	286.97	-1.49	-55.29
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000962	0	33	0.0	-45.39	296.71	-1.63	-47.02
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000963	0	33	0.0	-45.11	296.67	-1.62	-46.73
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])=C1	REAL250005000964	0	34	0.0	-53.66	304.16	-1.52	-55.18
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)=C1	REAL250005000965	0	26	-1.0	-44.47	263.80	-3.49	-47.96
CCOCC(N)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000966	0	33	-1.0	-47.02	313.52	-3.66	-50.68
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000967	0	32	-1.0	-47.51	299.46	-2.04	-49.55
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000967	1	33	0.0	-47.95	300.61	-1.74	-49.69
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000968	0	34	0.0	-48.73	304.41	-1.06	-49.79
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C1	REAL250005000969	0	28	0.0	-65.49	271.44	-2.54	-68.03
CC1(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)CC([NH3+])C1	REAL250005000970	0	34	0.0	-68.55	307.40	-1.61	-70.16
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)=C1	REAL250005000971	0	32	0.0	-78.45	299.19	-1.41	-79.86
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)=C1	REAL250005000972	0	32	0.0	-60.71	293.67	-0.65	-61.36
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)C[NH2+]1	REAL250005000973	0	34	0.0	-59.38	304.59	-0.59	-59.97
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005000974	0	35	-1.0	-44.65	316.61	-1.50	-46.15
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005000974	1	36	0.0	-45.16	317.69	-1.25	-46.41
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005000975	0	35	-1.0	-47.60	314.59	-1.58	-49.18
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005000975	1	36	0.0	-46.10	317.69	-1.25	-47.35
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005000976	0	36	0.0	-43.09	318.13	-0.86	-43.95
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)N=C1	REAL250005000977	0	34	0.0	-40.48	304.19	-0.28	-40.76
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005000978	0	36	0.0	-44.37	318.14	-0.86	-45.23
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)N=C1	REAL250005000979	0	32	0.0	-47.73	293.66	-0.81	-48.54
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005000980	0	33	-1.0	-47.50	310.28	-1.51	-49.01
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005000980	1	34	0.0	-47.39	313.36	-1.18	-48.57
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005000981	0	34	0.0	-54.26	303.11	-0.57	-54.83
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005000982	0	33	0.0	-67.82	296.23	-1.85	-69.67
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)N=C1	REAL250005000983	0	31	0.0	-50.56	290.67	-2.01	-52.57
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005000984	0	33	0.0	-61.38	294.57	-1.97	-63.35
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)N=C1	REAL250005000985	0	32	0.0	-77.75	298.35	-1.48	-79.23
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005000986	0	34	0.0	-45.78	305.96	-1.07	-46.85
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)C1	REAL250005000987	0	34	0.0	-59.25	308.41	-0.31	-59.56
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005000988	0	34	0.0	-69.50	308.77	-2.45	-71.95
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)N=C1	REAL250005000989	0	34	0.0	-62.50	309.21	-1.20	-63.70
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)N=C1	REAL250005000990	0	34	0.0	-71.06	307.53	-1.36	-72.42
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])N=C1	REAL250005000991	0	34	0.0	-38.61	299.92	-1.29	-39.90
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])N=C1	REAL250005000992	0	31	0.0	-57.87	287.44	-1.85	-59.72
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)N=C1	REAL250005000993	0	32	0.0	-44.93	292.69	-0.32	-45.25
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])N=C1	REAL250005000994	0	32	0.0	-45.17	291.08	-2.08	-47.25
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)N=C1	REAL250005000995	0	32	0.0	-41.48	286.83	-0.57	-42.05
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)N=C1	REAL250005000996	0	31	0.0	-41.93	283.98	-1.13	-43.06
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)N=C1	REAL250005000997	0	34	0.0	-65.71	302.13	-0.50	-66.21
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])N=C1	REAL250005000998	0	30	0.0	-66.18	282.53	-2.50	-68.68
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)N=C1	REAL250005000999	0	34	0.0	-60.94	302.00	-0.51	-61.45
CC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001000	0	26	-1.0	-44.12	257.29	-3.65	-47.77
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001000	1	27	0.0	-47.73	260.60	-3.33	-51.06
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001001	0	32	-1.0	-45.03	293.18	-2.19	-47.22
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001001	1	33	0.0	-46.56	295.17	-1.57	-48.13
CC(C)CC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001002	0	35	-1.0	-48.08	315.08	-1.54	-49.62
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001002	1	36	0.0	-46.26	318.02	-1.25	-47.51
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])N=C1	REAL250005001003	0	33	0.0	-71.15	304.03	-1.70	-72.85
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)CC(N)=O)N=C1	REAL250005001004	0	30	-1.0	-49.69	291.22	-6.68	-56.37
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001005	0	29	-1.0	-44.30	277.92	-2.81	-47.11
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001005	1	30	0.0	-46.24	279.04	-2.51	-48.75
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CON)N=C1	REAL250005001006	0	24	-1.0	-48.77	249.82	-2.88	-51.65
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001007	0	27	0.0	-44.36	261.22	-1.96	-46.32
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001008	0	35	-1.0	-47.85	306.57	-1.41	-49.26
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CCCC2)N=C1	REAL250005001009	0	33	-1.0	-46.55	299.02	-1.63	-48.18
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)N=C1	REAL250005001009	1	34	0.0	-49.48	303.71	-1.48	-50.96
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])N=C1	REAL250005001010	0	36	0.0	-72.87	325.53	-0.92	-73.79
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CC2)N=C1	REAL250005001011	0	27	-1.0	-45.62	267.71	-2.76	-48.38
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001012	0	30	0.0	-56.05	282.78	-1.41	-57.46
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)N=C1	REAL250005001013	0	32	0.0	-42.40	294.01	-0.47	-42.87
CC(N)(C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1)C1CC1	REAL250005001014	0	33	-1.0	-48.72	302.74	-1.30	-50.02
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1)C1CC1	REAL250005001014	1	34	0.0	-46.39	305.81	-1.00	-47.39
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001015	0	30	0.0	-45.14	278.20	-2.44	-47.58
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001016	0	35	-1.0	-48.60	313.64	-1.52	-50.12
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001016	1	36	0.0	-48.05	315.73	-1.20	-49.25
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)N=C1	REAL250005001017	0	31	0.0	-57.72	283.79	-1.22	-58.94
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])N=C1	REAL250005001018	0	31	0.0	-66.16	298.45	-5.43	-71.59
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CNC(=O)CN)N=C1	REAL250005001018	1	30	-1.0	-45.54	295.15	-5.83	-51.37
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)N=C1	REAL250005001019	0	34	0.0	-41.96	315.36	0.40	-41.56
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)N=C1	REAL250005001020	0	34	0.0	-51.84	315.22	0.10	-51.74
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001021	0	33	0.0	-40.98	300.07	-0.59	-41.57
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001022	0	36	0.0	-52.86	321.63	-0.03	-52.89
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)N=C1	REAL250005001023	0	31	0.0	-40.93	292.89	-0.40	-41.33
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001024	0	26	-1.0	-47.03	256.99	-3.57	-50.60
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001024	1	27	0.0	-46.99	260.59	-3.32	-50.31
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)N=C1	REAL250005001025	0	34	0.0	-40.54	302.87	-0.29	-40.83
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001026	0	30	0.0	-43.27	278.10	-1.46	-44.73
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001027	0	32	-1.0	-44.94	293.15	-2.19	-47.13
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001027	1	33	0.0	-45.77	294.25	-1.89	-47.66
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)N=C1	REAL250005001028	0	31	0.0	-42.74	285.17	-1.18	-43.92
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)N=C1	REAL250005001029	0	34	0.0	-41.64	302.12	-0.24	-41.88
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001030	0	26	-1.0	-47.12	256.99	-3.57	-50.69
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001030	1	27	0.0	-46.96	260.22	-3.25	-50.21
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001031	0	32	-1.0	-44.30	294.02	-1.87	-46.17
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001031	1	33	0.0	-46.99	293.84	-1.90	-48.89
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001032	0	35	-1.0	-44.37	312.13	-1.22	-45.59
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001032	1	36	0.0	-46.77	313.15	-0.93	-47.70
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)N=C1	REAL250005001033	0	32	0.0	-69.53	295.87	-0.46	-69.99
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)N=C1	REAL250005001034	0	34	0.0	-40.20	303.27	-0.23	-40.43
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)N=C1	REAL250005001035	0	32	0.0	-64.01	294.19	-1.68	-65.69
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CNCCO2)N=C1	REAL250005001035	1	31	-1.0	-50.13	291.02	-3.04	-53.17
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001036	0	30	0.0	-42.91	282.91	-1.11	-44.02
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)N=C1	REAL250005001037	0	31	0.0	-65.03	288.18	-2.13	-67.16
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001038	0	32	-1.0	-47.67	297.48	-2.07	-49.74
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001038	1	33	0.0	-46.73	300.56	-1.74	-48.47
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CSCN2)N=C1	REAL250005001039	0	28	-1.0	-46.14	283.21	-2.50	-48.64
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)N=C1	REAL250005001039	1	29	0.0	-40.29	283.03	-1.23	-41.52
COCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001040	0	33	-1.0	-45.11	311.58	-3.75	-48.86
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001040	1	34	0.0	-49.00	312.73	-3.45	-52.45
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001041	0	30	0.0	-43.16	278.11	-1.45	-44.61
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001042	0	35	-1.0	-44.54	320.92	-1.26	-45.80
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001042	1	36	0.0	-46.71	322.06	-0.96	-47.67
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001043	0	30	0.0	-61.68	278.43	-2.60	-64.28
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)CC[NH2+]C1	REAL250005001044	0	34	0.0	-56.76	302.66	-0.78	-57.54
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001045	0	30	0.0	-43.79	278.19	-2.43	-46.22
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001046	0	30	0.0	-45.08	278.19	-2.43	-47.51
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001047	0	36	0.0	-41.44	310.78	-1.03	-42.47
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CCC2)N=C1	REAL250005001048	0	30	-1.0	-48.50	281.37	-2.20	-50.70
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)N=C1	REAL250005001048	1	31	0.0	-49.59	284.77	-1.96	-51.55
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COCCN2)N=C1	REAL250005001049	0	31	-1.0	-45.95	291.06	-4.06	-50.01
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COCC[NH2+]2)N=C1	REAL250005001049	1	32	0.0	-40.52	294.05	-2.68	-43.20
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)CCC[NH2+]1	REAL250005001050	0	34	0.0	-46.19	302.56	-0.51	-46.70
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2COCCN2)N=C1	REAL250005001051	0	31	-1.0	-45.79	290.28	-4.01	-49.80
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2COCC[NH2+]2)N=C1	REAL250005001051	1	32	0.0	-41.33	293.27	-2.63	-43.96
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)COCC[NH3+])N=C1	REAL250005001052	0	31	0.0	-62.67	294.84	-2.81	-65.48
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001053	0	36	0.0	-62.81	316.64	-1.53	-64.34
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001054	0	33	0.0	-65.18	300.51	-1.76	-66.94
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001055	0	33	0.0	-43.16	293.40	-1.81	-44.97
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)N=C1	REAL250005001056	0	31	0.0	-55.59	290.17	-1.29	-56.88
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001057	0	29	-1.0	-44.37	277.91	-2.81	-47.18
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001057	1	30	0.0	-45.42	279.04	-2.51	-47.93
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)N=C1	REAL250005001058	0	34	0.0	-43.12	303.94	-0.68	-43.80
COCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001059	0	30	-1.0	-45.90	290.39	-4.52	-50.42
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001060	0	36	0.0	-68.62	307.48	-1.27	-69.89
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)C[NH2+]C1	REAL250005001061	0	31	0.0	-55.72	285.80	-1.56	-57.28
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001062	0	31	0.0	-61.86	293.42	-3.08	-64.94
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001063	0	29	0.0	-44.71	288.65	-0.61	-45.32
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001063	1	28	-1.0	-47.63	285.68	-1.99	-49.62
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001064	0	36	0.0	-42.36	322.19	0.33	-42.03
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)CCC1	REAL250005001065	0	34	0.0	-46.10	301.44	-0.29	-46.39
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001066	0	33	0.0	-41.36	299.79	-0.62	-41.98
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001067	0	36	0.0	-41.07	321.29	0.14	-40.93
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001068	0	34	0.0	-39.42	311.54	0.10	-39.32
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)N=C1	REAL250005001069	0	34	0.0	-63.68	304.32	-0.51	-64.19
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)N=C1	REAL250005001070	0	32	0.0	-62.42	294.18	-1.68	-64.10
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CNCCO2)N=C1	REAL250005001070	1	31	-1.0	-49.89	291.02	-3.04	-52.93
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)N=C1	REAL250005001071	0	34	0.0	-44.18	301.78	-1.37	-45.55
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)CC2CC2)N=C1	REAL250005001072	0	33	-1.0	-44.44	310.04	-1.31	-45.75
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)N=C1	REAL250005001072	1	34	0.0	-45.45	312.16	-1.00	-46.45
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)N=C1	REAL250005001073	0	32	0.0	-62.46	294.19	-1.68	-64.14
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CNCCO2)N=C1	REAL250005001073	1	31	-1.0	-50.14	291.00	-3.04	-53.18
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C2CCC2)N=C1	REAL250005001074	0	33	-1.0	-47.86	303.90	-1.52	-49.38
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)N=C1	REAL250005001074	1	34	0.0	-46.22	306.95	-1.18	-47.40
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001075	0	33	0.0	-56.51	300.18	-0.73	-57.24
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001076	0	33	0.0	-43.28	296.93	-0.75	-44.03
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)N=C1	REAL250005001077	0	31	0.0	-64.08	286.78	-2.11	-66.19
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001078	0	33	0.0	-62.78	294.72	-1.98	-64.76
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001079	0	36	0.0	-66.00	325.78	0.17	-65.83
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CSCN2)N=C1	REAL250005001080	0	28	-1.0	-42.00	281.30	-2.67	-44.67
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)N=C1	REAL250005001080	1	29	0.0	-40.80	283.09	-1.25	-42.05
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001081	0	34	0.0	-44.37	304.72	-0.55	-44.92
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O)N=C1	REAL250005001082	0	30	-1.0	-48.31	291.21	-6.68	-54.99
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])N=C1	REAL250005001083	0	32	0.0	-43.80	290.23	-3.85	-47.65
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001084	0	34	0.0	-42.98	311.09	-3.30	-46.28
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C2CC2)N=C1	REAL250005001085	0	30	-1.0	-48.44	287.48	-2.10	-50.54
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)N=C1	REAL250005001085	1	31	0.0	-48.15	286.60	-1.78	-49.93
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001086	0	33	0.0	-67.59	299.71	-1.98	-69.57
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001087	0	30	0.0	-43.08	278.10	-1.46	-44.54
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)CC1	REAL250005001088	0	31	0.0	-48.68	288.83	-0.52	-49.20
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001089	0	35	-1.0	-47.51	318.97	-1.29	-48.80
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001089	1	36	0.0	-45.74	322.05	-0.96	-46.70
CC1(C(N)C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)CC1	REAL250005001090	0	33	-1.0	-44.48	300.80	-1.17	-45.65
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)N=C1	REAL250005001091	0	34	0.0	-66.47	304.48	-1.53	-68.00
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)N=C1	REAL250005001092	0	29	0.0	-64.84	278.26	-1.39	-66.23
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)N=C1	REAL250005001093	0	32	0.0	-63.91	293.44	-0.45	-64.36
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001094	0	30	-1.0	-44.22	291.23	-2.30	-46.52
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001094	1	31	0.0	-46.35	292.29	-1.97	-48.32
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001095	0	30	-1.0	-50.46	283.21	-5.82	-56.28
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001096	0	30	-1.0	-50.46	283.21	-5.82	-56.28
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)N=C1	REAL250005001097	0	34	0.0	-58.16	302.14	-0.54	-58.70
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)N=C1	REAL250005001098	0	34	0.0	-41.99	304.72	-0.73	-42.72
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)N=C1	REAL250005001099	0	34	0.0	-42.01	308.12	-0.89	-42.90
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001100	0	35	-1.0	-45.87	307.53	-1.61	-47.48
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001100	1	36	0.0	-48.18	308.41	-1.33	-49.51
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])N=C1	REAL250005001101	0	34	0.0	-66.77	315.79	-3.10	-69.87
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001102	0	34	0.0	-66.20	311.47	-1.29	-67.49
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)N=C1	REAL250005001103	0	34	0.0	-68.23	308.18	-1.37	-69.60
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)N=C1	REAL250005001104	0	34	0.0	-51.47	304.14	-1.60	-53.07
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001105	0	36	0.0	-63.26	318.96	-0.95	-64.21
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)N=C1	REAL250005001106	0	34	0.0	-63.30	309.44	-1.05	-64.35
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001107	0	33	0.0	-53.76	304.46	-0.56	-54.32
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001108	0	33	-1.0	-50.06	306.43	-3.66	-53.72
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CC=CC2)N=C1	REAL250005001109	0	31	-1.0	-46.18	292.35	-1.81	-47.99
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)N=C1	REAL250005001109	1	32	0.0	-49.02	295.00	-1.50	-50.52
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])N=C1	REAL250005001110	0	30	0.0	-67.34	289.00	-2.46	-69.80
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001111	0	34	0.0	-53.42	317.26	-0.01	-53.43
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001112	0	27	-1.0	-48.76	270.72	-2.19	-50.95
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])N=C1	REAL250005001113	0	34	0.0	-62.14	303.58	-1.51	-63.65
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)N=C1	REAL250005001114	0	32	0.0	-68.88	299.67	-1.38	-70.26
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001115	0	27	-1.0	-48.61	270.72	-2.18	-50.79
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCON)N=C1	REAL250005001116	0	30	-1.0	-48.75	292.27	-2.46	-51.21
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001117	0	30	-1.0	-45.36	290.36	-4.51	-49.87
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001118	0	36	0.0	-44.03	313.29	-1.12	-45.15
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001119	0	36	0.0	-41.50	310.79	-1.02	-42.52
CC(C)(ON)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001120	0	30	-1.0	-50.63	286.19	-1.44	-52.07
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001121	0	33	0.0	-42.83	296.64	-1.63	-44.46
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001122	0	33	0.0	-44.13	296.64	-1.63	-45.76
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])N=C1	REAL250005001123	0	34	0.0	-54.18	303.54	-1.50	-55.68
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)N=C1	REAL250005001124	0	26	-1.0	-42.99	263.23	-3.50	-46.49
CCOCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001125	0	33	-1.0	-43.75	312.75	-3.61	-47.36
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001126	0	32	-1.0	-44.51	299.39	-2.04	-46.55
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001126	1	33	0.0	-45.80	300.56	-1.74	-47.54
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001127	0	34	0.0	-48.80	302.90	-0.50	-49.30
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])N=C1	REAL250005001128	0	28	0.0	-63.03	271.38	-2.53	-65.56
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)CC([NH3+])C1	REAL250005001129	0	34	0.0	-65.50	307.38	-1.61	-67.11
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)N=C1	REAL250005001130	0	32	0.0	-74.92	298.40	-1.35	-76.27
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)N=C1	REAL250005001131	0	32	0.0	-58.51	293.63	-0.65	-59.16
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)C[NH2+]1	REAL250005001132	0	34	0.0	-56.43	305.35	-0.64	-57.07
CC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C(F)(F)F)C=N1	REAL250005001133	0	28	-1.0	-46.36	275.33	-3.08	-49.44
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C(F)(F)F)C=N1	REAL250005001133	1	29	0.0	-46.21	278.26	-2.70	-48.91
NOCC(=O)[N-]S(=O)(=O)C1=CC=C(C(F)(F)F)C=N1	REAL250005001134	0	26	-1.0	-47.82	267.86	-2.33	-50.15
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C(F)(F)F)C=N1	REAL250005001135	0	29	0.0	-43.28	279.26	-1.41	-44.69
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C(F)(F)F)C=N1	REAL250005001136	0	28	-1.0	-46.68	275.57	-3.05	-49.73
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C(F)(F)F)C=N1	REAL250005001136	1	29	0.0	-45.97	278.48	-2.66	-48.63
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C(F)(F)F)C=N1	REAL250005001137	0	28	-1.0	-46.41	275.28	-2.99	-49.40
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C(F)(F)F)C=N1	REAL250005001137	1	29	0.0	-46.00	278.27	-2.70	-48.70
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C)C=C1	REAL250005001138	0	41	-1.0	-47.87	344.66	1.87	-46.00
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)C=C1	REAL250005001138	1	42	0.0	-45.85	345.75	2.15	-43.70
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C)C=C1	REAL250005001139	0	41	-1.0	-47.85	344.66	1.87	-45.98
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)C=C1	REAL250005001139	1	42	0.0	-45.83	345.74	2.15	-43.68
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001140	0	42	0.0	-43.67	346.18	2.50	-41.17
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)C=C1	REAL250005001141	0	40	0.0	-41.64	331.45	3.15	-38.49
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001142	0	42	0.0	-43.69	346.19	2.50	-41.19
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)C=C1	REAL250005001143	0	38	0.0	-50.58	321.77	2.59	-47.99
C=CCCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001144	0	39	-1.0	-47.53	340.28	1.93	-45.60
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001144	1	40	0.0	-47.29	341.41	2.22	-45.07
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)C=C1	REAL250005001145	0	40	0.0	-58.26	327.40	2.67	-55.59
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC(C)C[NH3+])C=C1	REAL250005001146	0	39	0.0	-69.94	324.26	1.52	-68.42
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)C=C1	REAL250005001147	0	37	0.0	-50.23	318.71	1.39	-48.84
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])C=C1	REAL250005001148	0	39	0.0	-43.32	322.65	1.46	-41.86
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)C=C1	REAL250005001149	0	38	0.0	-81.14	326.38	1.95	-79.19
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)C=C1	REAL250005001150	0	40	0.0	-47.29	333.23	2.39	-44.90
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CC2=CC=C(C)C=C2)C1	REAL250005001151	0	40	0.0	-61.76	336.46	3.09	-58.67
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)C=C1	REAL250005001152	0	40	0.0	-62.48	337.20	2.17	-60.31
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)C=C1	REAL250005001153	0	40	0.0	-72.91	336.62	2.10	-70.81
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])C=C1	REAL250005001154	0	40	0.0	-41.47	327.25	2.12	-39.35
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])C=C1	REAL250005001155	0	37	0.0	-58.98	315.48	1.49	-57.49
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)C=C1	REAL250005001156	0	38	0.0	-45.10	320.74	3.09	-42.01
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])C=C1	REAL250005001157	0	38	0.0	-48.91	318.38	1.24	-47.67
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)C=C1	REAL250005001158	0	38	0.0	-42.19	314.10	2.82	-39.37
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)C=C1	REAL250005001159	0	37	0.0	-43.43	311.25	2.32	-41.11
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)C=C1	REAL250005001160	0	40	0.0	-67.54	330.16	2.90	-64.64
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CCC[NH3+])C=C1	REAL250005001161	0	36	0.0	-67.94	310.58	0.90	-67.04
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)C=C1	REAL250005001162	0	40	0.0	-62.66	330.04	2.87	-59.79
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)N)C=C1	REAL250005001163	0	32	-1.0	-50.53	285.34	-0.23	-50.76
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)[NH3+])C=C1	REAL250005001163	1	33	0.0	-47.39	288.26	0.16	-47.23
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(N)C(C)C)C=C1	REAL250005001164	0	38	-1.0	-51.61	319.26	1.20	-50.41
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)C=C1	REAL250005001164	1	39	0.0	-46.79	321.90	1.50	-45.29
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(N)CC(C)C)C=C1	REAL250005001165	0	41	-1.0	-47.87	344.67	1.87	-46.00
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)C=C1	REAL250005001165	1	42	0.0	-45.84	345.75	2.15	-43.69
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CCCC[NH3+])C=C1	REAL250005001166	0	39	0.0	-73.44	332.08	1.70	-71.74
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(N)CC(N)=O)C=C1	REAL250005001167	0	36	-1.0	-50.54	321.75	-3.30	-53.84
CC[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001168	0	35	-1.0	-50.92	304.01	0.57	-50.35
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001168	1	36	0.0	-46.06	307.09	0.90	-45.16
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CON)C=C1	REAL250005001169	0	30	-1.0	-52.19	277.87	0.39	-51.80
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001170	0	33	0.0	-44.74	289.27	1.43	-43.31
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C)C=C1	REAL250005001171	0	41	-1.0	-51.42	334.63	2.00	-49.42
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(N)CCCC2)C=C1	REAL250005001172	0	39	-1.0	-53.51	326.97	1.78	-51.73
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)C=C1	REAL250005001172	1	40	0.0	-53.44	330.98	1.97	-51.47
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CCCCC[NH3+])C=C1	REAL250005001173	0	42	0.0	-75.47	353.58	2.48	-72.99
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(N)CC2)C=C1	REAL250005001174	0	33	-1.0	-51.10	294.59	0.69	-50.41
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001175	0	36	0.0	-57.32	310.83	1.99	-55.33
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)C=C1	REAL250005001176	0	38	0.0	-44.11	321.31	2.96	-41.15
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)(N)C2CC2)C=C1	REAL250005001177	0	39	-1.0	-52.79	329.45	2.11	-50.68
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)C=C1	REAL250005001177	1	40	0.0	-50.93	331.65	2.46	-48.47
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC(C)[NH3+])C=C1	REAL250005001178	0	36	0.0	-44.47	306.24	0.93	-43.54
CCCC(C)(N)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001179	0	41	-1.0	-49.19	343.09	2.02	-47.17
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001179	1	42	0.0	-49.59	343.77	2.23	-47.36
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)C=C1	REAL250005001180	0	37	0.0	-59.57	312.30	2.10	-57.47
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])C=C1	REAL250005001181	0	37	0.0	-67.79	326.50	-2.03	-69.82
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CNC(=O)CN)C=C1	REAL250005001181	1	36	-1.0	-48.26	323.20	-2.43	-50.69
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)C=C1	REAL250005001182	0	40	0.0	-43.19	342.62	3.84	-39.35
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)C=C1	REAL250005001183	0	40	0.0	-53.79	342.49	3.55	-50.24
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)C=C1	REAL250005001184	0	39	0.0	-41.32	328.12	2.80	-38.52
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)C=C1	REAL250005001185	0	42	0.0	-54.01	349.68	3.37	-50.64
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)C=C1	REAL250005001186	0	37	0.0	-41.29	320.94	2.99	-38.30
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H](C)N)C=C1	REAL250005001187	0	32	-1.0	-50.50	285.34	-0.24	-50.74
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=C1	REAL250005001187	1	33	0.0	-47.38	288.26	0.16	-47.22
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)C=C1	REAL250005001188	0	40	0.0	-41.87	330.15	3.17	-38.70
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001189	0	36	0.0	-43.62	306.16	1.95	-41.67
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H](N)C(C)C)C=C1	REAL250005001190	0	38	-1.0	-50.89	320.12	1.51	-49.38
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)C=C1	REAL250005001190	1	39	0.0	-46.73	322.31	1.51	-45.22
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)C=C1	REAL250005001191	0	37	0.0	-44.45	312.45	2.27	-42.18
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)C=C1	REAL250005001192	0	40	0.0	-42.28	330.62	3.08	-39.20
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H](C)N)C=C1	REAL250005001193	0	32	-1.0	-47.21	285.33	-0.24	-47.45
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=C1	REAL250005001193	1	33	0.0	-47.66	288.65	0.09	-47.57
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C)C=C1	REAL250005001194	0	38	-1.0	-48.05	320.82	1.20	-46.85
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)C=C1	REAL250005001194	1	39	0.0	-46.35	323.21	1.84	-44.51
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001195	0	41	-1.0	-50.94	338.11	2.16	-48.78
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001195	1	42	0.0	-46.50	341.22	2.48	-44.02
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)C=C1	REAL250005001196	0	38	0.0	-72.18	324.19	2.94	-69.24
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)C=C1	REAL250005001197	0	40	0.0	-41.79	331.47	3.14	-38.65
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)C=C1	REAL250005001198	0	38	0.0	-65.72	322.24	1.60	-64.12
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CNCCO2)C=C1	REAL250005001198	1	37	-1.0	-53.73	319.06	0.24	-53.49
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001199	0	36	0.0	-43.31	310.95	2.28	-41.03
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)C=C1	REAL250005001200	0	37	0.0	-67.91	315.42	1.32	-66.59
CCCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001201	0	38	-1.0	-51.03	325.51	1.33	-49.70
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001201	1	39	0.0	-46.47	328.60	1.66	-44.81
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001202	0	36	0.0	-43.61	306.16	1.95	-41.66
CCCCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001203	0	41	-1.0	-50.94	347.01	2.11	-48.83
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001203	1	42	0.0	-46.48	350.10	2.44	-44.04
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)C[NH3+])C=C1	REAL250005001204	0	36	0.0	-63.01	306.48	0.80	-62.21
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)C=C1	REAL250005001205	0	40	0.0	-57.69	330.71	2.62	-55.07
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C=C1	REAL250005001206	0	36	0.0	-44.45	306.24	0.93	-43.52
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C=C1	REAL250005001207	0	36	0.0	-44.53	306.24	0.93	-43.60
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)C=C1	REAL250005001208	0	42	0.0	-42.11	338.84	2.34	-39.77
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(N)CCC2)C=C1	REAL250005001209	0	36	-1.0	-49.65	310.88	1.16	-48.49
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)C=C1	REAL250005001209	1	37	0.0	-52.52	312.82	1.44	-51.08
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2COCCN2)C=C1	REAL250005001210	0	37	-1.0	-49.62	319.03	-0.56	-50.18
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)C=C1	REAL250005001211	0	40	0.0	-47.85	330.60	2.89	-44.96
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2COCCN2)C=C1	REAL250005001212	0	37	-1.0	-49.57	319.03	-0.56	-50.13
CC1=CC=C(CS(=O)(=O)[N-]C(=O)COCC[NH3+])C=C1	REAL250005001213	0	37	0.0	-64.12	322.89	0.46	-63.66
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])C=C1	REAL250005001214	0	42	0.0	-64.75	344.95	2.08	-62.67
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CCC(C)[NH3+])C=C1	REAL250005001215	0	39	0.0	-66.60	328.55	1.64	-64.96
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])C=C1	REAL250005001216	0	39	0.0	-42.14	321.51	1.51	-40.63
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001217	0	35	-1.0	-47.49	305.96	0.59	-46.90
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001217	1	36	0.0	-46.05	307.10	0.90	-45.15
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)C=C1	REAL250005001218	0	40	0.0	-42.51	332.00	2.68	-39.83
COCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001219	0	36	-1.0	-48.82	318.42	-1.11	-49.93
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])C=C1	REAL250005001220	0	42	0.0	-70.71	335.53	2.03	-68.68
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)C=C1	REAL250005001221	0	37	0.0	-56.39	313.84	1.83	-54.56
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001222	0	37	0.0	-64.73	321.41	0.19	-64.54
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001223	0	35	0.0	-45.29	316.70	2.78	-42.51
C#CCNCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001223	1	34	-1.0	-51.11	313.72	1.41	-49.70
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)C=C1	REAL250005001224	0	42	0.0	-42.58	350.24	3.72	-38.86
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=C(C)C=C2)CCC1	REAL250005001225	0	40	0.0	-49.96	328.71	3.16	-46.80
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001226	0	39	0.0	-41.94	327.84	2.79	-39.15
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001227	0	42	0.0	-41.55	349.34	3.55	-38.00
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)C=C1	REAL250005001228	0	40	0.0	-40.05	339.58	3.51	-36.54
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)C=C1	REAL250005001229	0	40	0.0	-66.36	331.59	2.91	-63.45
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)C=C1	REAL250005001230	0	38	0.0	-65.74	322.23	1.60	-64.14
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2CNCCO2)C=C1	REAL250005001230	1	37	-1.0	-53.67	319.06	0.24	-53.43
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)C=C1	REAL250005001231	0	40	0.0	-46.21	331.05	2.04	-44.17
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(N)CC2CC2)C=C1	REAL250005001232	0	39	-1.0	-50.95	335.39	2.13	-48.82
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)C=C1	REAL250005001232	1	40	0.0	-45.27	340.21	2.40	-42.87
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)C=C1	REAL250005001233	0	38	0.0	-65.74	322.24	1.60	-64.14
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]2CNCCO2)C=C1	REAL250005001233	1	37	-1.0	-53.70	319.06	0.24	-53.46
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(N)C2CCC2)C=C1	REAL250005001234	0	39	-1.0	-51.81	332.37	1.80	-50.01
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)C=C1	REAL250005001234	1	40	0.0	-47.22	335.00	2.24	-44.98
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001235	0	39	0.0	-58.09	328.22	2.67	-55.42
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001236	0	39	0.0	-43.27	325.01	2.65	-40.62
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)C=C1	REAL250005001237	0	37	0.0	-67.90	315.46	1.32	-66.58
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])C=C1	REAL250005001238	0	39	0.0	-64.04	322.77	1.42	-62.62
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001239	0	42	0.0	-68.30	353.82	3.57	-64.73
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)C=C1	REAL250005001240	0	40	0.0	-45.50	327.29	2.95	-42.55
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O)C=C1	REAL250005001241	0	36	-1.0	-52.19	319.26	-3.28	-55.47
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])C=C1	REAL250005001242	0	38	0.0	-41.54	318.32	-0.50	-42.04
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(N)C2CC2)C=C1	REAL250005001243	0	36	-1.0	-48.09	313.07	1.53	-46.56
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)C=C1	REAL250005001243	1	37	0.0	-49.13	314.65	1.63	-47.50
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)CC[NH3+])C=C1	REAL250005001244	0	39	0.0	-69.59	327.75	1.42	-68.17
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001245	0	36	0.0	-43.59	306.15	1.96	-41.63
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=C(C)C=C2)CC1	REAL250005001246	0	37	0.0	-50.91	317.42	2.70	-48.21
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001247	0	41	-1.0	-50.92	347.01	2.11	-48.81
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001247	1	42	0.0	-46.49	350.09	2.44	-44.05
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(N)C2(C)CC2)C=C1	REAL250005001248	0	39	-1.0	-47.65	328.87	2.23	-45.42
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)C=C1	REAL250005001249	0	40	0.0	-69.02	331.83	1.90	-67.12
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)C=C1	REAL250005001250	0	35	0.0	-67.71	306.29	2.05	-65.66
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)C=C1	REAL250005001251	0	38	0.0	-67.09	321.48	2.95	-64.14
C=CCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001252	0	36	-1.0	-47.38	319.28	1.11	-46.27
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001252	1	37	0.0	-43.85	321.41	1.42	-42.43
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)C=C1	REAL250005001253	0	36	-1.0	-49.69	313.21	-2.36	-52.05
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)C=C1	REAL250005001254	0	36	-1.0	-49.69	313.21	-2.36	-52.05
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)C=C1	REAL250005001255	0	40	0.0	-59.43	330.19	2.87	-56.56
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)C=C1	REAL250005001256	0	40	0.0	-42.51	331.99	2.68	-39.83
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)C=C1	REAL250005001257	0	40	0.0	-42.52	332.48	2.67	-39.85
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)(N)C(C)C)C=C1	REAL250005001258	0	41	-1.0	-49.42	335.60	1.78	-47.64
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)C=C1	REAL250005001258	1	42	0.0	-49.82	336.76	2.07	-47.75
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])C=C1	REAL250005001259	0	40	0.0	-68.74	339.52	2.12	-66.62
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)C=C1	REAL250005001260	0	40	0.0	-71.58	336.23	2.03	-69.55
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)C=C1	REAL250005001261	0	40	0.0	-55.14	331.41	1.85	-53.29
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001262	0	42	0.0	-65.48	347.01	2.45	-63.03
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)C=C1	REAL250005001263	0	40	0.0	-65.72	337.49	2.35	-63.37
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001264	0	39	0.0	-54.92	332.51	2.84	-52.08
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(N)CC=CC2)C=C1	REAL250005001265	0	37	-1.0	-49.90	319.62	1.64	-48.26
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)C=C1	REAL250005001265	1	38	0.0	-51.79	323.06	1.90	-49.89
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(F)CC[NH3+])C=C1	REAL250005001266	0	36	0.0	-68.34	317.05	0.95	-67.39
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001267	0	40	0.0	-54.42	345.31	3.39	-51.03
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H](C)ON)C=C1	REAL250005001268	0	33	-1.0	-52.23	298.77	1.09	-51.14
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])C=C1	REAL250005001269	0	40	0.0	-62.37	332.94	1.83	-60.54
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)C=C1	REAL250005001270	0	38	0.0	-69.73	327.72	2.04	-67.69
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H](C)ON)C=C1	REAL250005001271	0	33	-1.0	-52.15	298.77	1.09	-51.06
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CCCON)C=C1	REAL250005001272	0	36	-1.0	-52.10	320.32	0.94	-51.16
COC[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001273	0	36	-1.0	-46.71	318.93	-1.18	-47.89
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)C=C1	REAL250005001274	0	42	0.0	-43.45	341.34	2.25	-41.20
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)C=C1	REAL250005001275	0	42	0.0	-43.45	341.34	2.25	-41.20
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)(C)ON)C=C1	REAL250005001276	0	36	-1.0	-54.23	314.23	1.84	-52.39
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001277	0	39	0.0	-43.57	324.68	1.74	-41.83
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001278	0	39	0.0	-43.57	324.69	1.74	-41.83
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])C=C1	REAL250005001279	0	40	0.0	-60.92	330.92	1.97	-58.95
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H](N)CF)C=C1	REAL250005001280	0	32	-1.0	-46.38	291.28	-0.10	-46.48
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001281	0	38	-1.0	-51.00	325.51	1.33	-49.67
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001281	1	39	0.0	-46.48	328.59	1.66	-44.82
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)C=C1	REAL250005001282	0	40	0.0	-49.91	328.27	3.49	-46.42
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=C1	REAL250005001283	0	34	0.0	-64.84	299.43	0.87	-63.97
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)C=C1	REAL250005001284	0	40	0.0	-67.84	334.65	1.84	-66.00
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)C=C1	REAL250005001285	0	38	0.0	-77.98	326.44	2.07	-75.91
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)C=C1	REAL250005001286	0	38	0.0	-59.97	321.66	2.75	-57.22
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)C=C1	REAL250005001287	0	40	0.0	-56.17	332.33	2.81	-53.36
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)CC(C)C[NH3+])C=C1	REAL250005001288	0	42	0.0	-69.57	345.75	2.28	-67.29
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)C=C1	REAL250005001289	0	40	0.0	-50.02	340.19	2.15	-47.87
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])C=C1	REAL250005001290	0	42	0.0	-44.08	341.34	2.30	-41.78
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])C=C1	REAL250005001291	0	40	0.0	-58.72	336.97	2.26	-56.46
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)C=C1	REAL250005001292	0	40	0.0	-42.99	333.47	3.12	-39.87
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)CCC[NH3+])C=C1	REAL250005001293	0	39	0.0	-67.60	332.07	1.67	-65.93
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)N)C=C1	REAL250005001294	0	35	-1.0	-50.21	306.82	0.53	-49.68
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)[NH3+])C=C1	REAL250005001294	1	36	0.0	-47.07	309.74	0.92	-46.15
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C(N)C(C)C)C=C1	REAL250005001295	0	41	-1.0	-51.30	340.74	1.96	-49.34
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)C=C1	REAL250005001295	1	42	0.0	-46.09	344.70	2.61	-43.48
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)CCCC[NH3+])C=C1	REAL250005001296	0	42	0.0	-73.00	353.56	2.46	-70.54
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H](N)CC)C=C1	REAL250005001297	0	38	-1.0	-47.18	327.45	1.36	-45.82
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC)C=C1	REAL250005001297	1	39	0.0	-45.85	328.58	1.66	-44.19
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)CON)C=C1	REAL250005001298	0	33	-1.0	-51.92	299.35	1.16	-50.76
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C[NH2+]C)C=C1	REAL250005001299	0	36	0.0	-44.54	310.75	2.20	-42.34
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(N)CC2)C=C1	REAL250005001300	0	36	-1.0	-50.68	316.08	1.46	-49.22
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)CC[NH2+]C)C=C1	REAL250005001301	0	39	0.0	-56.88	332.31	2.75	-54.13
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)CC(C)[NH3+])C=C1	REAL250005001302	0	39	0.0	-44.25	327.72	1.70	-42.55
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)C=C1	REAL250005001303	0	40	0.0	-59.25	333.79	2.87	-56.38
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)C=C1	REAL250005001304	0	42	0.0	-40.99	349.61	3.56	-37.43
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)C=C1	REAL250005001305	0	40	0.0	-40.91	342.42	3.76	-37.15
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H](C)N)C=C1	REAL250005001306	0	35	-1.0	-50.07	306.53	0.60	-49.47
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=C1	REAL250005001306	1	36	0.0	-47.10	309.74	0.92	-46.18
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H](C)[NH2+]C)C=C1	REAL250005001307	0	39	0.0	-43.40	327.64	2.72	-40.68
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H](N)C(C)C)C=C1	REAL250005001308	0	41	-1.0	-47.14	343.57	2.30	-44.84
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)C=C1	REAL250005001308	1	42	0.0	-46.10	344.69	2.60	-43.50
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)C=C1	REAL250005001309	0	40	0.0	-42.97	333.48	3.10	-39.87
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H](C)N)C=C1	REAL250005001310	0	35	-1.0	-50.07	306.53	0.60	-49.47
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=C1	REAL250005001310	1	36	0.0	-47.12	309.74	0.92	-46.20
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C)C=C1	REAL250005001311	0	41	-1.0	-50.49	341.60	2.28	-48.21
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)C=C1	REAL250005001311	1	42	0.0	-46.55	343.39	2.25	-44.30
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=C(CC)C=C1	REAL250005001312	0	39	0.0	-42.97	332.43	3.05	-39.92
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)C=C1	REAL250005001313	0	40	0.0	-67.46	336.88	2.09	-65.37
CCCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=C(CC)C=C1	REAL250005001314	0	41	-1.0	-50.63	346.99	2.10	-48.53
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(CC)C=C1	REAL250005001314	1	42	0.0	-46.23	350.08	2.43	-43.80
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)[NH2+]C)C=C1	REAL250005001315	0	39	0.0	-43.35	327.64	2.73	-40.62
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)C[NH3+])C=C1	REAL250005001316	0	39	0.0	-62.78	327.96	1.56	-61.22
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C=C1	REAL250005001317	0	39	0.0	-44.23	327.72	1.70	-42.53
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C=C1	REAL250005001318	0	39	0.0	-44.25	327.72	1.70	-42.55
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(N)CCC2)C=C1	REAL250005001319	0	39	-1.0	-52.04	330.97	1.94	-50.10
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)C=C1	REAL250005001319	1	40	0.0	-52.26	334.27	2.23	-50.03
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)CCC(C)[NH3+])C=C1	REAL250005001320	0	42	0.0	-66.20	350.04	2.40	-63.80
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])C=C1	REAL250005001321	0	42	0.0	-61.04	342.63	1.97	-59.07
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H](N)CC)C=C1	REAL250005001322	0	38	-1.0	-50.59	325.50	1.33	-49.26
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC)C=C1	REAL250005001322	1	39	0.0	-45.86	328.58	1.66	-44.20
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)C=C1	REAL250005001323	0	40	0.0	-56.12	335.32	2.60	-53.52
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=C(CC)C=C1	REAL250005001324	0	38	0.0	-44.93	338.18	3.54	-41.39
C#CCNCC(=O)[N-]S(=O)(=O)CC1=CC=C(CC)C=C1	REAL250005001324	1	37	-1.0	-50.72	335.21	2.17	-48.55
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(CC)C=C1	REAL250005001325	0	42	0.0	-41.64	349.32	3.57	-38.07
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)C[NH2+]C)C=C1	REAL250005001326	0	42	0.0	-57.72	349.70	3.44	-54.28
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C(CC)[NH2+]C)C=C1	REAL250005001327	0	42	0.0	-43.00	346.49	3.41	-39.59
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)C=C1	REAL250005001328	0	40	0.0	-67.46	336.94	2.09	-65.37
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])C=C1	REAL250005001329	0	42	0.0	-63.83	344.25	2.18	-61.65
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C(N)C2CC2)C=C1	REAL250005001330	0	39	-1.0	-47.76	334.55	2.29	-45.47
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)C=C1	REAL250005001330	1	40	0.0	-48.91	336.13	2.39	-46.52
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)CC[NH3+])C=C1	REAL250005001331	0	42	0.0	-69.20	349.24	2.18	-67.02
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H](C)[NH2+]C)C=C1	REAL250005001332	0	39	0.0	-43.39	327.64	2.72	-40.67
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C2([NH2+]C)CC2)C=C1	REAL250005001333	0	40	0.0	-50.63	338.91	3.46	-47.17
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)C=C1	REAL250005001334	0	38	0.0	-67.45	327.77	2.81	-64.64
C=CCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=C(CC)C=C1	REAL250005001335	0	39	-1.0	-46.98	340.76	1.88	-45.10
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(CC)C=C1	REAL250005001335	1	40	0.0	-45.74	341.82	2.20	-43.54
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=C(CC)C=C1	REAL250005001336	0	42	0.0	-54.56	353.99	3.60	-50.96
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H](C)ON)C=C1	REAL250005001337	0	36	-1.0	-51.94	320.26	1.86	-50.08
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H](C)ON)C=C1	REAL250005001338	0	36	-1.0	-53.41	319.56	1.87	-51.54
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC)C=C1	REAL250005001339	0	42	0.0	-43.20	346.17	2.50	-40.70
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC)C=C1	REAL250005001340	0	42	0.0	-43.22	346.17	2.50	-40.72
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H](N)CF)C=C1	REAL250005001341	0	35	-1.0	-46.07	312.77	0.67	-45.40
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=C(CC)C=C1	REAL250005001342	0	41	-1.0	-47.25	348.95	2.13	-45.12
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(CC)C=C1	REAL250005001342	1	42	0.0	-46.24	350.08	2.43	-43.81
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=C1	REAL250005001343	0	37	0.0	-64.62	320.92	1.63	-62.99
CC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C(=O)N(C)C)C=C1	REAL250005001344	0	36	-1.0	-47.30	311.25	-2.32	-49.62
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C(=O)N(C)C)C=C1	REAL250005001344	1	37	0.0	-49.13	313.69	-1.93	-51.06
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C(=O)N(C)C)C=C1	REAL250005001345	0	37	0.0	-47.27	315.31	-0.64	-47.91
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C(=O)N(C)C)C=C1	REAL250005001346	0	36	-1.0	-50.64	311.69	-2.33	-52.97
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C(=O)N(C)C)C=C1	REAL250005001346	1	37	0.0	-49.11	314.92	-1.99	-51.10
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C(=O)N(C)C)C=C1	REAL250005001347	0	36	-1.0	-47.19	311.38	-2.32	-49.51
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C(=O)N(C)C)C=C1	REAL250005001347	1	37	0.0	-49.36	314.17	-1.94	-51.30
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001348	0	37	0.0	-78.15	314.04	-3.59	-81.74
NC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=C1	REAL250005001349	0	35	0.0	-59.55	308.48	-3.74	-63.29
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001350	0	37	0.0	-52.81	312.40	-3.66	-56.47
NC(=O)C1=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])=CC=C1	REAL250005001351	0	35	0.0	-67.79	305.27	-3.60	-71.39
NC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)=C1	REAL250005001352	0	35	0.0	-51.60	301.03	-2.83	-54.43
NC(=O)C1=CC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=CC=C1	REAL250005001353	0	34	0.0	-76.31	300.36	-4.25	-80.56
CC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001354	0	30	-1.0	-59.61	274.81	-5.32	-64.93
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001354	1	31	0.0	-56.15	278.42	-5.07	-61.22
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001355	0	36	-1.0	-59.88	309.92	-3.64	-63.52
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001355	1	37	0.0	-53.76	312.96	-3.30	-57.06
NC(=O)C1=CC(S(=O)(=O)[N-]C(=O)CCCC[NH3+])=CC=C1	REAL250005001356	0	37	0.0	-81.83	321.86	-3.45	-85.28
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001357	0	33	-1.0	-59.98	293.80	-4.59	-64.57
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001357	1	34	0.0	-54.65	296.87	-4.25	-58.90
NOCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001358	0	28	-1.0	-60.99	267.64	-4.63	-65.62
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001359	0	31	0.0	-52.67	279.04	-3.71	-56.38
NC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2(N)CC2)=C1	REAL250005001360	0	31	-1.0	-60.38	284.37	-4.46	-64.84
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001361	0	34	0.0	-65.45	300.60	-3.16	-68.61
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001362	0	34	0.0	-53.83	296.01	-4.18	-58.01
NC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=C1	REAL250005001363	0	35	0.0	-67.55	302.08	-3.05	-70.60
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001364	0	37	0.0	-49.14	317.90	-2.35	-51.49
NC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=C1	REAL250005001365	0	35	0.0	-49.24	310.73	-2.15	-51.39
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001366	0	30	-1.0	-59.59	274.81	-5.33	-64.92
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001366	1	31	0.0	-55.28	278.42	-5.07	-60.35
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001367	0	34	0.0	-51.69	295.93	-3.21	-54.90
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001368	0	36	-1.0	-57.47	310.98	-3.94	-61.41
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001368	1	37	0.0	-54.14	312.08	-3.64	-57.78
NC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=C1	REAL250005001369	0	35	0.0	-52.79	302.22	-2.88	-55.67
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001370	0	30	-1.0	-59.24	274.81	-5.33	-64.57
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001370	1	31	0.0	-55.55	278.04	-5.00	-60.55
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001371	0	36	-1.0	-59.88	309.89	-3.65	-63.53
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001371	1	37	0.0	-55.14	312.98	-3.32	-58.46
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001372	0	34	0.0	-51.21	300.73	-2.86	-54.07
NC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=C1	REAL250005001373	0	35	0.0	-75.17	305.18	-3.83	-79.00
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001374	0	36	-1.0	-56.92	317.24	-3.79	-60.71
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001374	1	37	0.0	-55.20	318.37	-3.48	-58.68
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001375	0	34	0.0	-51.66	295.94	-3.19	-54.85
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001376	0	34	0.0	-71.52	296.26	-4.34	-75.86
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001377	0	34	0.0	-53.77	296.01	-4.18	-57.95
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001378	0	34	0.0	-52.05	296.02	-4.18	-56.23
NC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2(N)CCC2)=C1	REAL250005001379	0	34	-1.0	-58.78	300.66	-3.99	-62.77
NC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=C1	REAL250005001379	1	35	0.0	-60.04	302.07	-3.72	-63.76
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001380	0	37	0.0	-73.89	318.33	-3.51	-77.40
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001381	0	37	0.0	-50.02	311.22	-3.56	-53.58
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001382	0	33	-1.0	-56.75	295.74	-4.56	-61.31
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001382	1	34	0.0	-53.59	296.87	-4.26	-57.85
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C(N)=O)=C2)C[NH2+]C1	REAL250005001383	0	35	0.0	-63.53	303.62	-3.31	-66.84
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001384	0	33	0.0	-53.08	306.48	-2.36	-55.44
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001384	1	32	-1.0	-59.88	303.50	-3.74	-63.62
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001385	0	37	0.0	-49.81	317.60	-2.36	-52.17
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001386	0	37	0.0	-66.18	317.98	-2.47	-68.65
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001387	0	37	0.0	-52.44	312.20	-2.51	-54.95
NC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=C1	REAL250005001388	0	35	0.0	-73.72	304.60	-3.86	-77.58
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001389	0	37	0.0	-72.58	312.54	-3.72	-76.30
NC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C(N)C2CC2)=C1	REAL250005001390	0	34	-1.0	-57.51	302.85	-3.62	-61.13
NC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)=C1	REAL250005001390	1	35	0.0	-56.59	304.38	-3.51	-60.10
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001391	0	37	0.0	-78.02	317.51	-3.72	-81.74
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001392	0	34	0.0	-51.54	295.93	-3.20	-54.74
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C(N)=O)=C2)CC1	REAL250005001393	0	35	0.0	-56.22	308.84	-2.72	-58.94
NC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=C1	REAL250005001394	0	33	0.0	-75.07	296.07	-3.12	-78.19
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001395	0	34	-1.0	-59.60	308.05	-4.06	-63.66
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001395	1	35	0.0	-53.60	310.11	-3.71	-57.31
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001396	0	37	0.0	-63.08	322.28	-2.31	-65.39
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001397	0	31	-1.0	-61.08	288.55	-3.94	-65.02
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001398	0	31	-1.0	-60.83	288.55	-3.94	-64.77
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001399	0	37	0.0	-52.86	314.48	-3.38	-56.24
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001400	0	37	0.0	-51.01	314.46	-3.38	-54.39
NC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)=C1	REAL250005001401	0	30	-1.0	-54.85	281.07	-5.25	-60.10
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001402	0	36	-1.0	-56.84	317.24	-3.79	-60.63
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001402	1	37	0.0	-53.94	318.37	-3.49	-57.43
NC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C1	REAL250005001403	0	32	0.0	-72.69	289.22	-4.29	-76.98
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C)=C1	REAL250005001404	0	41	-1.0	-51.35	342.65	1.82	-49.53
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)=C1	REAL250005001404	1	42	0.0	-45.96	345.75	2.14	-43.82
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C)=C1	REAL250005001405	0	41	-1.0	-48.01	344.66	1.86	-46.15
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)=C1	REAL250005001405	1	42	0.0	-45.99	345.75	2.14	-43.85
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001406	0	42	0.0	-43.87	346.18	2.49	-41.38
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)=C1	REAL250005001407	0	40	0.0	-41.79	331.45	3.14	-38.65
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001408	0	42	0.0	-43.89	346.19	2.49	-41.40
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)=C1	REAL250005001409	0	38	0.0	-50.64	321.87	2.59	-48.05
C=CCCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001410	0	39	-1.0	-51.05	338.32	1.88	-49.17
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001410	1	40	0.0	-47.38	341.41	2.21	-45.17
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)=C1	REAL250005001411	0	40	0.0	-58.41	327.40	2.66	-55.75
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC(C)C[NH3+])=C1	REAL250005001412	0	39	0.0	-70.09	324.27	1.51	-68.58
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=C1	REAL250005001413	0	37	0.0	-50.39	318.71	1.38	-49.01
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])=C1	REAL250005001414	0	39	0.0	-63.28	319.55	1.26	-62.02
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)=C1	REAL250005001415	0	38	0.0	-81.21	326.38	1.94	-79.27
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)=C1	REAL250005001416	0	40	0.0	-47.45	333.23	2.37	-45.08
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC(C)=C2)C1	REAL250005001417	0	40	0.0	-61.97	336.46	3.08	-58.89
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)=C1	REAL250005001418	0	40	0.0	-62.57	337.20	2.16	-60.41
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)=C1	REAL250005001419	0	40	0.0	-73.04	336.62	2.09	-70.95
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])=C1	REAL250005001420	0	40	0.0	-41.35	327.24	2.11	-39.24
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])=C1	REAL250005001421	0	37	0.0	-59.12	315.47	1.48	-57.64
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)=C1	REAL250005001422	0	38	0.0	-46.11	317.44	2.71	-43.40
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])=C1	REAL250005001423	0	38	0.0	-48.70	318.28	1.24	-47.46
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)=C1	REAL250005001424	0	38	0.0	-43.64	315.90	2.72	-40.92
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)=C1	REAL250005001425	0	37	0.0	-43.56	311.26	2.32	-41.24
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)=C1	REAL250005001426	0	40	0.0	-67.68	330.18	2.90	-64.78
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CCC[NH3+])=C1	REAL250005001427	0	36	0.0	-68.15	310.58	0.89	-67.26
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)=C1	REAL250005001428	0	40	0.0	-62.68	330.04	2.86	-59.82
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(C)N)=C1	REAL250005001429	0	32	-1.0	-47.34	285.34	-0.25	-47.59
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(C)[NH3+])=C1	REAL250005001429	1	33	0.0	-47.70	288.65	0.08	-47.62
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(N)C(C)C)=C1	REAL250005001430	0	38	-1.0	-51.71	318.86	1.17	-50.54
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)=C1	REAL250005001430	1	39	0.0	-46.89	322.31	1.50	-45.39
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(N)CC(C)C)=C1	REAL250005001431	0	41	-1.0	-47.99	344.67	1.86	-46.13
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)=C1	REAL250005001431	1	42	0.0	-46.00	345.75	2.14	-43.86
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CCCC[NH3+])=C1	REAL250005001432	0	39	0.0	-73.51	332.08	1.69	-71.82
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(N)CC(N)=O)=C1	REAL250005001433	0	36	-1.0	-50.70	321.75	-3.31	-54.01
CC[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001434	0	35	-1.0	-47.61	305.96	0.58	-47.03
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001434	1	36	0.0	-46.16	307.10	0.89	-45.27
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CON)=C1	REAL250005001435	0	30	-1.0	-52.36	277.87	0.38	-51.98
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001436	0	33	0.0	-44.77	289.27	1.42	-43.35
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C)=C1	REAL250005001437	0	41	-1.0	-51.56	334.64	1.99	-49.57
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2(N)CCCC2)=C1	REAL250005001438	0	39	-1.0	-53.64	326.97	1.77	-51.87
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)=C1	REAL250005001438	1	40	0.0	-53.47	330.98	1.96	-51.51
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CCCCC[NH3+])=C1	REAL250005001439	0	42	0.0	-75.61	353.58	2.47	-73.14
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2(N)CC2)=C1	REAL250005001440	0	33	-1.0	-49.57	294.98	0.68	-48.89
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001441	0	36	0.0	-57.45	310.83	1.98	-55.47
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)=C1	REAL250005001442	0	38	0.0	-44.30	321.32	2.95	-41.35
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(C)(N)C2CC2)=C1	REAL250005001443	0	39	-1.0	-52.91	329.46	2.10	-50.81
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)=C1	REAL250005001443	1	40	0.0	-50.08	333.08	2.44	-47.64
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC(C)[NH3+])=C1	REAL250005001444	0	36	0.0	-44.63	306.24	0.92	-43.71
CCCC(C)(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001445	0	41	-1.0	-49.38	343.09	2.01	-47.37
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001445	1	42	0.0	-49.70	343.78	2.22	-47.48
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=C1	REAL250005001446	0	37	0.0	-56.72	311.29	2.13	-54.59
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])=C1	REAL250005001447	0	37	0.0	-67.86	326.50	-2.04	-69.90
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CNC(=O)CN)=C1	REAL250005001447	1	36	-1.0	-48.45	323.20	-2.44	-50.89
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)=C1	REAL250005001448	0	40	0.0	-43.32	342.63	3.83	-39.49
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)=C1	REAL250005001449	0	40	0.0	-54.01	342.49	3.54	-50.47
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)=C1	REAL250005001450	0	39	0.0	-41.48	328.12	2.79	-38.69
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)=C1	REAL250005001451	0	42	0.0	-54.15	349.68	3.36	-50.79
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=C1	REAL250005001452	0	37	0.0	-41.45	320.94	2.98	-38.47
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H](C)N)=C1	REAL250005001453	0	32	-1.0	-50.66	285.34	-0.25	-50.91
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=C1	REAL250005001453	1	33	0.0	-47.48	288.26	0.15	-47.33
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)=C1	REAL250005001454	0	40	0.0	-41.95	330.14	3.16	-38.79
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001455	0	36	0.0	-43.70	306.16	1.95	-41.75
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H](N)C(C)C)=C1	REAL250005001456	0	38	-1.0	-47.57	322.09	1.53	-46.04
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)=C1	REAL250005001456	1	39	0.0	-46.89	322.30	1.50	-45.39
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=C1	REAL250005001457	0	37	0.0	-44.86	311.71	2.29	-42.57
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)=C1	REAL250005001458	0	40	0.0	-41.93	330.15	3.16	-38.77
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H](C)N)=C1	REAL250005001459	0	32	-1.0	-50.70	285.34	-0.25	-50.95
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=C1	REAL250005001459	1	33	0.0	-47.49	288.26	0.15	-47.34
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C)=C1	REAL250005001460	0	38	-1.0	-47.59	322.08	1.53	-46.06
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)=C1	REAL250005001460	1	39	0.0	-46.46	323.21	1.83	-44.63
N#CC1(CS(=O)(=O)[N-]C(=O)C2([NH2+]C3CC3)CCC2)CC1	REAL250005005111	0	39	0.0	-59.07	330.52	2.58	-56.49
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CN=C(C[NH3+])N=C2)CC1	REAL250005005112	0	33	0.0	-80.04	305.68	-1.60	-81.64
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CN=C(CN)N=C2)CC1	REAL250005005112	1	32	-1.0	-55.68	302.22	-2.00	-57.68
CN1N=C(N)C=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005113	0	31	-1.0	-58.65	289.81	-0.01	-58.66
CN1N=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C=C1N	REAL250005005114	0	31	-1.0	-67.82	293.00	-0.52	-68.34
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005115	0	34	-1.0	-62.98	305.62	1.64	-61.34
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005116	0	39	0.0	-65.99	331.17	-0.13	-66.12
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005117	0	39	-1.0	-55.08	330.21	0.52	-54.56
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005117	1	40	0.0	-52.57	331.24	0.79	-51.78
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005118	0	37	0.0	-49.98	317.47	1.71	-48.27
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CCC1	REAL250005005119	0	35	0.0	-60.37	295.95	1.15	-59.22
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005120	0	34	0.0	-49.35	295.08	0.79	-48.56
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005121	0	37	0.0	-48.99	316.57	1.55	-47.44
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005122	0	35	0.0	-47.31	305.06	1.50	-45.81
N#CC1(CS(=O)(=O)[N-]C(=O)CC2C[NH2+]CCO2)CC1	REAL250005005123	0	36	0.0	-78.85	309.36	0.16	-78.69
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005124	0	38	0.0	-51.03	307.55	1.62	-49.41
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CN(CC[NH3+])N=N2)CC1	REAL250005005125	0	34	0.0	-93.53	314.90	-2.41	-95.94
N#CC1(CS(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)CC1	REAL250005005126	0	35	0.0	-73.44	298.84	0.89	-72.55
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)CC1	REAL250005005127	0	33	0.0	-75.81	289.49	-0.41	-76.22
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2CNCCO2)CC1	REAL250005005127	1	32	-1.0	-61.65	286.32	-1.77	-63.42
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=CC(N)=N2)CC1	REAL250005005128	0	30	-1.0	-65.47	285.53	0.01	-65.46
N#CC1(CS(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)CC1	REAL250005005129	0	35	0.0	-51.79	298.30	0.03	-51.76
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C[NH2+]CCO1	REAL250005005130	0	36	0.0	-52.41	303.50	-0.66	-53.07
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CNCCO1	REAL250005005130	1	35	-1.0	-55.36	300.40	-2.02	-57.38
N#CC1(CS(=O)(=O)[N-]C(=O)C(N)CC2CC2)CC1	REAL250005005131	0	34	-1.0	-58.16	304.33	0.06	-58.10
N#CC1(CS(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)CC1	REAL250005005131	1	35	0.0	-52.86	305.79	0.44	-52.42
N#CC1(CS(=O)(=O)[N-]C(=O)CCC2CC[NH2+]C2)CC1	REAL250005005132	0	38	0.0	-76.20	321.74	1.69	-74.51
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CN=C(N)C=N2)CC1	REAL250005005133	0	29	-1.0	-63.82	280.24	-1.86	-65.68
C=CCCCC(N)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005134	0	37	-1.0	-57.94	327.05	0.66	-57.28
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005134	1	38	0.0	-53.11	330.14	0.99	-52.12
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)CC1	REAL250005005135	0	33	0.0	-74.74	289.49	-0.41	-75.15
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CNCCO2)CC1	REAL250005005135	1	32	-1.0	-61.79	286.31	-1.77	-63.56
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005136	0	40	0.0	-48.83	321.99	0.72	-48.11
N#CC1(CS(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCC2)CC1	REAL250005005137	0	38	0.0	-67.92	312.20	1.33	-66.59
N#CC1(CS(=O)(=O)[N-]C(=O)C(N)C2CCC2)CC1	REAL250005005138	0	34	-1.0	-59.11	299.62	-0.21	-59.32
N#CC1(CS(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)CC1	REAL250005005138	1	35	0.0	-56.87	296.08	0.31	-56.56
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005139	0	34	0.0	-65.62	295.47	0.66	-64.96
N#CC1(CS(=O)(=O)[N-]C(=O)CC2=CC=CC=C2N)CC1	REAL250005005140	0	34	-1.0	-58.44	308.60	1.71	-56.73
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005141	0	34	0.0	-50.75	292.20	0.62	-50.13
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)CC1	REAL250005005142	0	32	0.0	-73.15	282.08	-0.73	-73.88
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CCCC[NH2+]1	REAL250005005143	0	38	0.0	-59.91	310.15	1.66	-58.25
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005144	0	34	0.0	-71.34	290.01	-0.58	-71.92
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=C(N)C=N2)CC1	REAL250005005145	0	30	-1.0	-67.14	285.38	-0.86	-68.00
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=CC=C2C[NH3+])CC1	REAL250005005146	0	35	0.0	-50.85	306.80	1.22	-49.63
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCC[NH2+]CC2)CC1	REAL250005005147	0	38	0.0	-80.07	308.68	1.36	-78.71
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250005005148	0	38	0.0	-49.40	318.72	1.68	-47.72
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCCC[NH2+]C2)CC1	REAL250005005149	0	38	0.0	-63.69	308.44	1.43	-62.26
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=NC(C[NH3+])=C2)CC1	REAL250005005150	0	34	0.0	-78.01	310.68	-0.65	-78.66
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=NC(CN)=C2)CC1	REAL250005005150	1	33	-1.0	-60.69	307.21	-1.05	-61.74
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005151	0	37	0.0	-75.58	321.08	1.56	-74.02
N#CC1(CS(=O)(=O)[N-]C(=O)CC2=CC=C(N)C=N2)CC1	REAL250005005152	0	33	-1.0	-66.48	305.49	-0.01	-66.49
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=C1	REAL250005005153	0	34	-1.0	-64.77	309.51	1.94	-62.83
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005154	0	39	-1.0	-54.86	333.78	0.64	-54.22
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005154	1	40	0.0	-53.41	334.91	0.94	-52.47
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCCC2C[NH3+])CC1	REAL250005005155	0	38	0.0	-67.23	314.11	0.40	-66.83
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC3CCC2[NH2+]C3)CC1	REAL250005005156	0	39	0.0	-46.34	314.09	2.01	-44.33
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005157	0	40	0.0	-48.84	321.98	0.72	-48.12
CC1(C)C[NH2+]C(CC(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250005005158	0	41	0.0	-48.60	339.29	2.17	-46.43
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2CSCN2)CC1	REAL250005005159	0	29	-1.0	-55.64	278.07	-1.09	-56.73
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)CC1	REAL250005005159	1	30	0.0	-49.95	280.29	0.13	-49.82
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005160	0	35	0.0	-51.58	299.27	0.85	-50.73
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O)CC1	REAL250005005161	0	31	-1.0	-59.92	286.52	-5.29	-65.21
CC1CCC(N)(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250005005162	0	37	-1.0	-57.97	314.91	0.40	-57.57
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250005005162	1	38	0.0	-63.22	318.05	0.64	-62.58
CC1(C)CCCC1(N)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005163	0	40	-1.0	-60.62	326.29	1.02	-59.60
CC1(C)CCCC1([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005163	1	41	0.0	-61.87	326.78	1.28	-60.59
N#CC1(CS(=O)(=O)[N-]C(=O)C2NOC3CCCC32)CC1	REAL250005005164	0	36	-1.0	-59.93	312.06	0.26	-59.67
N#CC1(CS(=O)(=O)[N-]C(=O)C(N)C2CCOC2)CC1	REAL250005005165	0	35	-1.0	-54.39	306.00	-1.99	-56.38
N#CC1(CS(=O)(=O)[N-]C(=O)C([NH3+])C2CCOC2)CC1	REAL250005005165	1	36	0.0	-53.91	306.72	-1.63	-55.54
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005166	0	40	0.0	-50.24	326.60	0.87	-49.37
N#CC1(CS(=O)(=O)[N-]C(=O)CC[C@@H]2CCCC[NH2+]2)CC1	REAL250005005167	0	41	0.0	-68.34	337.59	2.57	-65.77
COC(=O)C[C@@H](N)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005168	0	33	-1.0	-54.58	306.78	-1.38	-55.96
N#CC1(CS(=O)(=O)[N-]C(=O)CCC2([NH3+])CCCC2)CC1	REAL250005005169	0	41	0.0	-74.07	335.16	1.35	-72.72
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])CC1	REAL250005005170	0	33	0.0	-50.64	285.59	-2.51	-53.15
N#CC1(CS(=O)(=O)[N-]C(=O)C2C3NCCOC32)CC1	REAL250005005171	0	33	-1.0	-58.88	294.32	-2.07	-60.95
N#CC1(CS(=O)(=O)[N-]C(=O)C2C3[NH2+]CCOC32)CC1	REAL250005005171	1	34	0.0	-67.22	297.32	-0.78	-68.00
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005172	0	35	0.0	-49.57	306.40	-1.96	-51.53
N#CC1(CS(=O)(=O)[N-]C(=O)C2C3CCC[NH2+]C32)CC1	REAL250005005173	0	36	0.0	-49.99	293.84	1.92	-48.07
N#CC1(CS(=O)(=O)[N-]C(=O)C(N)C2CC2)CC1	REAL250005005174	0	31	-1.0	-58.80	278.71	-0.50	-59.30
N#CC1(CS(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)CC1	REAL250005005174	1	32	0.0	-53.80	285.04	-0.22	-54.02
CC1CCCC1(N)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005175	0	37	-1.0	-59.90	310.31	0.24	-59.66
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005175	1	38	0.0	-65.03	312.41	0.55	-64.48
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005176	0	38	0.0	-65.52	312.15	1.04	-64.48
CN1N=NC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005177	0	34	0.0	-51.49	306.16	-2.19	-53.68
CN1N=NC(CN)=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005177	1	33	-1.0	-53.64	302.69	-2.59	-56.23
CC1(C)CC[NH2+]CC1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005178	0	41	0.0	-72.67	322.42	1.61	-71.06
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CN=CC(C[NH3+])=C2)CC1	REAL250005005179	0	34	0.0	-84.99	310.36	-0.62	-85.61
N#CC1(CS(=O)(=O)[N-]C(=O)C(N)CC(F)(F)F)CC1	REAL250005005180	0	30	-1.0	-52.93	287.18	-0.97	-53.90
N#CC1(CS(=O)(=O)[N-]C(=O)CC[C@H]2CCCC[NH2+]2)CC1	REAL250005005181	0	41	0.0	-68.33	337.58	2.58	-65.75
CC1(C)CCC(N)(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250005005182	0	40	-1.0	-56.41	327.80	0.72	-55.69
CC1(C)CCC([NH3+])(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250005005182	1	41	0.0	-61.53	330.52	0.85	-60.68
N#CC1(CS(=O)(=O)[N-]C(=O)C23CC(C[NH3+])(C2)OC3)CC1	REAL250005005183	0	37	0.0	-84.97	321.73	-1.35	-86.32
COC1CC(N)(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250005005184	0	35	-1.0	-59.91	311.59	-1.89	-61.80
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250005005184	1	36	0.0	-60.69	313.00	-1.65	-62.34
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CCCC[C@H]2C[NH3+])CC1	REAL250005005185	0	41	0.0	-67.08	325.21	1.01	-66.07
N#CC1(CS(=O)(=O)[N-]C(=O)CC(C[NH3+])C2CCC2)CC1	REAL250005005186	0	41	0.0	-64.88	335.25	1.54	-63.34
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC([NH3+])CCO2)CC1	REAL250005005187	0	36	0.0	-86.06	310.12	-0.75	-86.81
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005188	0	34	0.0	-76.68	295.00	-0.59	-77.27
N#CC1(CS(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CCC3)CC1	REAL250005005189	0	39	0.0	-69.68	323.15	1.67	-68.01
N#CC1(CS(=O)(=O)[N-]C(=O)CC[C@H]2CCC[NH2+]2)CC1	REAL250005005190	0	38	0.0	-69.41	321.74	1.94	-67.47
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CC1	REAL250005005191	0	32	0.0	-61.04	284.15	0.88	-60.16
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005192	0	36	-1.0	-58.22	314.29	0.09	-58.13
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005192	1	37	0.0	-53.91	317.31	0.43	-53.48
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=NC(N)=C2)CC1	REAL250005005193	0	30	-1.0	-60.61	284.86	0.13	-60.48
C[C@@]1(CCC(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CCC[NH2+]1	REAL250005005194	0	41	0.0	-66.96	335.73	2.23	-64.73
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@]2(N)CC[C@H](O)C2)CC1	REAL250005005195	0	35	-1.0	-60.03	304.13	-3.68	-63.71
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@]2([NH3+])CC[C@H](O)C2)CC1	REAL250005005195	1	36	0.0	-62.66	307.36	-3.42	-66.08
CC1(C)CCC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)[NH2+]C1	REAL250005005196	0	41	0.0	-47.92	331.70	2.26	-45.66
CC1(C(N)C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CC1	REAL250005005197	0	34	-1.0	-54.69	296.09	0.22	-54.47
N#CC1(CS(=O)(=O)[N-]C(=O)C23COC(C[NH2+]2)C3)CC1	REAL250005005198	0	34	0.0	-57.19	294.56	-1.16	-58.35
N#CC1(CS(=O)(=O)[N-]C(=O)C23COC(CN2)C3)CC1	REAL250005005198	1	33	-1.0	-58.35	292.51	-2.46	-60.81
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)CC1	REAL250005005199	0	35	0.0	-77.39	299.80	-0.09	-77.48
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)CC1	REAL250005005200	0	30	0.0	-77.07	273.56	0.01	-77.06
N#CC1(CS(=O)(=O)[N-]C(=O)C(N)CN2C=NC=N2)CC1	REAL250005005201	0	33	-1.0	-55.35	307.94	0.42	-54.93
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)CC1	REAL250005005202	0	33	0.0	-76.97	288.73	0.92	-76.05
C=CCC(N)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005203	0	31	-1.0	-54.32	286.48	-0.90	-55.22
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005203	1	32	0.0	-50.88	288.65	-0.60	-51.48
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005204	0	31	-1.0	-59.04	282.31	-4.57	-63.61
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC3CC2CC3[NH3+])CC1	REAL250005005205	0	39	0.0	-90.96	317.46	1.07	-89.89
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005206	0	31	-1.0	-59.04	282.31	-4.57	-63.61
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)CC1	REAL250005005207	0	35	0.0	-66.78	297.44	0.83	-65.95
N#CC1(CS(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=CS2)CC1	REAL250005005208	0	32	0.0	-53.57	300.31	0.14	-53.43
N#CC1(CS(=O)(=O)[N-]C(=O)CO[C@@H]2CC[NH2+]C2)CC1	REAL250005005209	0	36	0.0	-79.48	314.89	0.52	-78.96
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@H]2C2CC2)CC1	REAL250005005210	0	39	0.0	-71.50	327.72	2.12	-69.38
N#CC1(CS(=O)(=O)[N-]C(=O)C23CC(C[NH2+]2)CCC3)CC1	REAL250005005211	0	39	0.0	-52.90	313.65	1.82	-51.08
N#CC1(CS(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=C2)CC1	REAL250005005212	0	32	0.0	-60.20	294.68	-0.82	-61.02
N#CC1(CS(=O)(=O)[N-]C(=O)C2=C(CN)OC=C2)CC1	REAL250005005212	1	31	-1.0	-63.13	291.21	-1.23	-64.36
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]3CCC[C@@H]3[NH2+]2)CC1	REAL250005005213	0	39	0.0	-49.28	321.28	2.07	-47.21
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250005005214	0	38	0.0	-59.51	311.95	1.41	-58.10
N#CC1(CS(=O)(=O)[N-]C(=O)C[C@@H]2CC[C@H]([NH3+])CC2)CC1	REAL250005005215	0	41	0.0	-84.35	328.70	1.00	-83.35
N#CC1(CS(=O)(=O)[N-]C(=O)C[C@@H]2CC3(CC3)C[NH2+]2)CC1	REAL250005005216	0	39	0.0	-47.77	330.90	2.40	-45.37
CC1=NC(N)=NC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005217	0	32	-1.0	-56.05	296.10	1.11	-54.94
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250005005218	0	35	-1.0	-54.90	310.07	-1.90	-56.80
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250005005218	1	36	0.0	-60.14	313.09	-1.66	-61.80
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005219	0	38	0.0	-51.01	307.56	1.62	-49.39
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250005005220	0	38	0.0	-72.94	318.13	1.47	-71.47
N#CC1(CS(=O)(=O)[N-]C(=O)CSCC[NH3+])CC1	REAL250005005221	0	32	0.0	-84.07	300.86	-0.53	-84.60
N#CC1(CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)CC1	REAL250005005222	0	35	0.0	-49.26	299.24	0.67	-48.59
N#CC1(CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)CC1	REAL250005005223	0	35	0.0	-48.60	303.42	0.46	-48.14
N#CC1(CS(=O)(=O)[N-]C(=O)C[C@@H]2C[C@H](F)C[NH2+]2)CC1	REAL250005005224	0	35	0.0	-49.66	305.26	1.13	-48.53
CC1(C)[NH2+]CCC1CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005225	0	41	0.0	-69.17	332.75	1.86	-67.31
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C[NH2+]1	REAL250005005226	0	38	0.0	-55.42	312.14	1.53	-53.89
N#CC1(CS(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=CO2)CC1	REAL250005005227	0	32	0.0	-57.19	293.01	-0.88	-58.07
CC1CCC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)[NH2+]C1	REAL250005005228	0	38	0.0	-53.72	311.18	1.44	-52.28
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005229	0	34	0.0	-61.14	310.53	-0.93	-62.07
CC(N)C1=NOC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005229	1	33	-1.0	-56.79	307.26	-1.25	-58.04
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005230	0	36	-1.0	-59.50	301.65	-0.29	-59.79
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005230	1	37	0.0	-60.48	304.04	0.06	-60.42
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC3(CCC3)C[NH2+]2)CC1	REAL250005005231	0	39	0.0	-49.69	326.41	2.04	-47.65
N#CC1(CS(=O)(=O)[N-]C(=O)C2(CF)CC[NH2+]C2)CC1	REAL250005005232	0	35	0.0	-55.60	302.88	0.70	-54.90
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)[NH2+]C1	REAL250005005233	0	38	0.0	-54.24	311.19	1.44	-52.80
N#CC1(CS(=O)(=O)[N-]C(=O)CCOCC[NH3+])CC1	REAL250005005234	0	35	0.0	-76.61	311.09	-1.71	-78.32
N#CC1(CS(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CC3)CC1	REAL250005005235	0	36	0.0	-52.57	307.31	1.73	-50.84
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CC[C@H](C[NH3+])CC2)CC1	REAL250005005236	0	41	0.0	-91.36	336.30	1.31	-90.05
N#CC1(CS(=O)(=O)[N-]C(=O)C2(N)CCCCCC2)CC1	REAL250005005237	0	40	-1.0	-57.92	318.52	1.54	-56.38
N#CC1(CS(=O)(=O)[N-]C(=O)C2([NH3+])CCCCCC2)CC1	REAL250005005237	1	41	0.0	-62.16	320.00	0.76	-61.40
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3CCC[C@@H]32)CC1	REAL250005005238	0	39	0.0	-54.99	314.23	1.97	-53.02
N#CC1(CS(=O)(=O)[N-]C(=O)CN2C=C(N)C=N2)CC1	REAL250005005239	0	31	-1.0	-64.11	292.76	-0.96	-65.07
N#CC1(CS(=O)(=O)[N-]C(=O)CO[C@H]2CC[NH2+]C2)CC1	REAL250005005240	0	36	0.0	-78.46	314.71	0.48	-77.98
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005241	0	35	0.0	-77.60	306.77	0.10	-77.50
N#CC1(CS(=O)(=O)[N-]C(=O)CC[C@@H]2C[C@H]([NH3+])C2)CC1	REAL250005005242	0	38	0.0	-82.08	325.66	0.87	-81.21
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)CC1	REAL250005005243	0	35	0.0	-77.98	303.48	0.01	-77.97
N#CC1(CS(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)CC1	REAL250005005244	0	35	0.0	-65.02	298.66	-0.16	-65.18
COC(=O)[C@H](N)CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005245	0	33	-1.0	-53.12	304.31	-1.30	-54.42
COC(=O)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005245	1	34	0.0	-46.35	307.46	-0.97	-47.32
N#CC1(CS(=O)(=O)[N-]C(=O)C2(C[NH3+])CC23CCC3)CC1	REAL250005005246	0	39	0.0	-62.74	335.13	1.30	-61.44
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)[NH2+]1	REAL250005005247	0	38	0.0	-46.83	318.34	1.87	-44.96
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])[C@@H]3CC[C@H]2C3)CC1	REAL250005005248	0	39	0.0	-52.95	313.72	1.62	-51.33
N#CC1(CS(=O)(=O)[N-]C(=O)C23CC2CC[NH2+]CC3)CC1	REAL250005005249	0	39	0.0	-79.47	321.01	2.16	-77.31
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC3(C2)CCC[NH2+]3)CC1	REAL250005005250	0	39	0.0	-71.86	322.16	1.75	-70.11
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005251	0	37	0.0	-73.90	314.24	0.44	-73.46
N#CC1(CS(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)CC1	REAL250005005252	0	35	0.0	-73.94	304.73	0.35	-73.59
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005253	0	34	0.0	-62.40	299.75	0.82	-61.58
N#CC1(CS(=O)(=O)[N-]C(=O)C2(N)CCCC3CC32)CC1	REAL250005005254	0	38	-1.0	-57.69	320.01	0.95	-56.74
N#CC1(CS(=O)(=O)[N-]C(=O)C2([NH3+])CCCC3CC32)CC1	REAL250005005254	1	39	0.0	-61.73	321.02	1.09	-60.64
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)CC1	REAL250005005255	0	38	0.0	-76.94	318.03	0.54	-76.40
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005256	0	34	-1.0	-57.43	303.68	-2.22	-59.65
CC(C(=O)[N-]S(=O)(=O)CC1(C#N)CC1)C1CC[NH2+]C1	REAL250005005257	0	38	0.0	-74.44	317.87	1.35	-73.09
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250005005258	0	38	0.0	-49.64	319.81	1.41	-48.23
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250005005259	0	38	0.0	-51.23	319.69	1.35	-49.88
N#CC1(CS(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCO2)CC1	REAL250005005260	0	36	0.0	-58.37	306.83	-1.29	-59.66
N#CC1(CS(=O)(=O)[N-]C(=O)C2(N)CC=CC2)CC1	REAL250005005261	0	32	-1.0	-57.29	286.86	-0.36	-57.65
N#CC1(CS(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)CC1	REAL250005005261	1	33	0.0	-61.35	290.17	-0.10	-61.45
N#CC1(CS(=O)(=O)[N-]C(=O)C(F)CC[NH3+])CC1	REAL250005005262	0	31	0.0	-75.45	284.30	-1.06	-76.51
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005263	0	40	0.0	-63.23	327.41	1.24	-61.99
CC(C)(C(=O)[N-]S(=O)(=O)CC1(C#N)CC1)C1CCC[NH2+]1	REAL250005005264	0	41	0.0	-67.38	329.99	2.20	-65.18
N#CC1(CS(=O)(=O)[N-]C(=O)C(N)C2CCCC2)CC1	REAL250005005265	0	37	-1.0	-55.67	314.67	0.63	-55.04
N#CC1(CS(=O)(=O)[N-]C(=O)C([NH3+])C2CCCC2)CC1	REAL250005005265	1	38	0.0	-56.06	313.01	0.94	-55.12
CC1(C)CC(C(N)C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250005005266	0	40	-1.0	-55.71	339.80	0.95	-54.76
CC1(C)CC(C([NH3+])C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250005005266	1	41	0.0	-54.88	342.53	1.31	-53.57
CC(N)(C(=O)[N-]S(=O)(=O)CC1(C#N)CC1)C(F)(F)F	REAL250005005267	0	30	-1.0	-55.53	287.21	-1.26	-56.79
CN1C=C(N)C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=N1	REAL250005005268	0	31	-1.0	-66.55	290.79	-1.15	-67.70
N#CC1(CS(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CCC3)CC1	REAL250005005269	0	39	0.0	-52.61	322.48	1.90	-50.71
C[C@@]1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CC[C@@H]([NH3+])C1	REAL250005005270	0	38	0.0	-72.78	317.97	0.41	-72.37
CCOCCC(N)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005271	0	37	-1.0	-59.02	326.76	-1.42	-60.44
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005271	1	38	0.0	-55.31	329.85	-1.09	-56.40
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250005005272	0	38	0.0	-50.19	319.89	1.40	-48.79
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2CO[C@H](C[NH3+])C2)CC1	REAL250005005273	0	36	0.0	-78.26	311.69	-1.71	-79.97
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005274	0	35	0.0	-61.83	312.55	1.38	-60.45
N#CC1(CS(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]C2)CC1	REAL250005005275	0	38	0.0	-75.25	315.08	1.57	-73.68
CC(C)(C)CC(N)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005276	0	39	-1.0	-60.03	321.75	0.59	-59.44
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005276	1	40	0.0	-51.22	324.15	0.85	-50.37
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]([NH3+])C2)CC1	REAL250005005277	0	38	0.0	-76.64	318.02	0.54	-76.10
CN1N=CC=C1C(N)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005278	0	34	-1.0	-56.41	310.81	-1.71	-58.12
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCCC([NH3+])CC2)CC1	REAL250005005279	0	41	0.0	-86.69	327.63	0.98	-85.71
CC(C)CC(ON)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005280	0	37	-1.0	-57.25	325.40	1.13	-56.12
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=CC=N2)CC1	REAL250005005281	0	34	0.0	-91.41	311.27	-0.72	-92.13
N#CC1(CS(=O)(=O)[N-]C(=O)C2=NOC(CN)=C2)CC1	REAL250005005282	0	30	-1.0	-62.41	289.30	-1.89	-64.30
N#CC1(CS(=O)(=O)[N-]C(=O)C2=NOC(C[NH3+])=C2)CC1	REAL250005005282	1	31	0.0	-92.04	292.77	-1.48	-93.52
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])CC1	REAL250005005283	0	35	0.0	-71.77	298.88	-0.14	-71.91
CC1(C)CC(C[NH3+])(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250005005284	0	41	0.0	-63.33	336.29	0.80	-62.53
N#CC1(CS(=O)(=O)[N-]C(=O)C2(C3CC3)CC[NH2+]C2)CC1	REAL250005005285	0	39	0.0	-73.19	320.36	2.25	-70.94
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@@H]2C[C@H]3[NH3+])CC1	REAL250005005286	0	39	0.0	-48.78	309.79	1.16	-47.62
N#CC1(CS(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C2CC2)CC1	REAL250005005287	0	39	0.0	-55.14	326.42	2.22	-52.92
CSC(C)C(N)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005288	0	34	-1.0	-56.41	309.03	-0.10	-56.51
N#CC1(CS(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)CC1	REAL250005005289	0	33	0.0	-76.56	294.94	0.03	-76.53
N#CC1(CS(=O)(=O)[N-]C(=O)C2(C#N)CCCNC2)CC1	REAL250005005290	0	35	-1.0	-55.38	311.39	-0.36	-55.74
N#CC1(CS(=O)(=O)[N-]C(=O)C2(C#N)CCC[NH2+]C2)CC1	REAL250005005290	1	36	0.0	-63.67	313.22	0.80	-62.87
N#CC1(CS(=O)(=O)[N-]C(=O)CCCON)CC1	REAL250005005291	0	31	-1.0	-59.78	287.57	-1.07	-60.85
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005292	0	40	0.0	-49.52	330.58	1.00	-48.52
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)O1	REAL250005005293	0	36	0.0	-56.76	303.76	0.09	-56.67
C[C@@H]1CNC[C@@H](C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)O1	REAL250005005293	1	35	-1.0	-56.46	300.69	-1.24	-57.70
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=NN2)CC1	REAL250005005294	0	32	0.0	-78.97	297.02	-2.59	-81.56
N#CC1(CS(=O)(=O)[N-]C(=O)C2=NNC(C[NH3+])=C2)CC1	REAL250005005294	1	32	0.0	-94.77	296.92	-2.58	-97.35
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC(CN)=NN2)CC1	REAL250005005294	1	31	-1.0	-57.55	293.55	-2.99	-60.54
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CCCC[NH2+]2)CC1	REAL250005005295	0	38	0.0	-45.76	315.37	1.87	-43.89
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[NH2+]C[C@H]3C2)CC1	REAL250005005296	0	39	0.0	-77.45	321.22	1.75	-75.70
COC[C@H](N)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005297	0	31	-1.0	-53.96	286.20	-3.20	-57.16
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005298	0	37	0.0	-49.17	308.58	0.24	-48.93
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005299	0	37	0.0	-48.90	306.08	0.33	-48.57
N#CC1(CS(=O)(=O)[N-]C(=O)C[C@H]2CCCC[NH2+]2)CC1	REAL250005005300	0	38	0.0	-45.76	315.36	1.87	-43.89
CC12CC(C(=O)[N-]S(=O)(=O)CC3(C#N)CC3)(C1)[NH2+]C2	REAL250005005301	0	36	0.0	-56.54	310.86	1.02	-55.52
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005302	0	40	0.0	-49.57	330.59	1.00	-48.57
N#CC1(CS(=O)(=O)[N-]C(=O)C[C@@H]2CCC[NH2+]C2)CC1	REAL250005005303	0	38	0.0	-75.40	315.08	1.57	-73.83
CC(C)(ON)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005304	0	31	-1.0	-62.07	281.47	-0.17	-62.24
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)CC1(C#N)CC1)C[NH2+]C2	REAL250005005305	0	36	0.0	-77.72	307.92	1.38	-76.34
CC(C)(C(=O)[N-]S(=O)(=O)CC1(C#N)CC1)C1=CC[NH2+]C1	REAL250005005306	0	39	0.0	-64.90	328.28	1.73	-63.17
CCC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CCC[NH2+]C1	REAL250005005307	0	41	0.0	-51.07	323.26	2.70	-48.37
N#CC1(CS(=O)(=O)[N-]C(=O)C2(C3CCC[NH2+]3)CC2)CC1	REAL250005005308	0	39	0.0	-71.22	325.91	2.78	-68.44
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CCOC[C@H]2[NH3+])CC1	REAL250005005309	0	36	0.0	-53.04	298.35	-1.78	-54.82
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005310	0	34	0.0	-50.45	291.93	-0.28	-50.73
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005311	0	34	0.0	-50.44	291.94	-0.28	-50.72
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])CC1	REAL250005005312	0	35	0.0	-58.43	299.47	-0.14	-58.57
CC(C)(C(=O)[N-]S(=O)(=O)CC1(C#N)CC1)C1CC[NH2+]C1	REAL250005005313	0	41	0.0	-76.97	329.89	1.64	-75.33
N#CC1(CS(=O)(=O)[N-]C(=O)C(N)C2CC=CCC2)CC1	REAL250005005314	0	38	-1.0	-56.43	322.25	1.01	-55.42
N#CC1(CS(=O)(=O)[N-]C(=O)C([NH3+])C2CC=CCC2)CC1	REAL250005005314	1	39	0.0	-55.63	324.22	1.62	-54.01
N#CC1(CS(=O)(=O)[N-]C(=O)C23CC([NH3+])(C2)CO3)CC1	REAL250005005315	0	34	0.0	-82.83	300.90	-2.29	-85.12
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005316	0	34	-1.0	-53.83	318.13	-0.07	-53.90
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=CC(N)=C2F)CC1	REAL250005005317	0	31	-1.0	-68.92	293.22	1.11	-67.81
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC3(C2)CC[NH2+]C3)CC1	REAL250005005318	0	39	0.0	-79.14	327.45	1.98	-77.16
CN1N=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005319	0	35	0.0	-79.14	314.81	-0.73	-79.87
CN1N=C(CN)C=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005319	1	34	-1.0	-59.19	311.34	-1.14	-60.33
CCOCC(N)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005320	0	34	-1.0	-56.00	307.49	-2.15	-58.15
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H](N)CC2=CNC=N2)CC1	REAL250005005321	0	34	-1.0	-64.22	311.87	-0.97	-65.19
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H](N)CC2=CN=CN2)CC1	REAL250005005321	1	34	-1.0	-59.79	310.09	-0.99	-60.78
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005322	0	33	-1.0	-58.23	292.75	-0.68	-58.91
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005322	1	34	0.0	-53.94	295.85	-0.35	-54.29
CC1(CC(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CC[NH2+]C1	REAL250005005323	0	38	0.0	-62.32	313.47	1.19	-61.13
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005324	0	34	0.0	-77.57	299.47	-0.54	-78.11
N#CC1(CS(=O)(=O)[N-]C(=O)C2=NOC(CC[NH3+])=C2)CC1	REAL250005005325	0	34	0.0	-95.05	314.28	-0.71	-95.76
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005326	0	35	0.0	-50.56	296.32	0.38	-50.18
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CC=C[C@H]([NH3+])C2)CC1	REAL250005005327	0	36	0.0	-68.11	305.28	0.19	-67.92
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[NH2+]C[C@H]32)CC1	REAL250005005328	0	36	0.0	-81.42	304.58	1.34	-80.08
N#CC1(CS(=O)(=O)[N-]C(=O)C2COC(C[NH3+])C2)CC1	REAL250005005329	0	36	0.0	-76.32	310.61	-1.75	-78.07
N#CC1(CS(=O)(=O)[N-]C(=O)C2C[C@H]3C[C@@H]([NH3+])[C@H]3C2)CC1	REAL250005005330	0	39	0.0	-67.29	319.30	1.18	-66.11
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC[NH2+]CCC2)CC1	REAL250005005331	0	36	0.0	-78.88	303.60	1.59	-77.29
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CCC3)CC1	REAL250005005332	0	39	0.0	-69.17	322.41	1.72	-67.45
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CC([NH3+])C1	REAL250005005333	0	35	0.0	-74.29	301.91	-0.17	-74.46
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CC23CC([NH3+])C3)CC1	REAL250005005334	0	36	0.0	-78.33	313.78	0.73	-77.60
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CO[C@H]3C[NH2+]C[C@H]32)CC1	REAL250005005335	0	37	0.0	-62.70	308.61	-0.70	-63.40
N#CC1(CS(=O)(=O)[N-]C(=O)C2=COC3=C2CNC3)CC1	REAL250005005336	0	32	-1.0	-64.96	297.80	-1.01	-65.97
N#CC1(CS(=O)(=O)[N-]C(=O)C2=COC3=C2C[NH2+]C3)CC1	REAL250005005336	1	33	0.0	-79.42	301.30	0.49	-78.93
N#CC1(CS(=O)(=O)[N-]C(=O)C2C3CCCC([NH3+])C32)CC1	REAL250005005337	0	39	0.0	-65.23	312.98	1.22	-64.01
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005338	0	38	0.0	-63.11	314.20	1.19	-61.92
N#CC1(CS(=O)(=O)[N-]C(=O)C2(CC[NH3+])CCC2)CC1	REAL250005005339	0	38	0.0	-76.14	320.28	0.40	-75.74
N#CC1(CS(=O)(=O)[N-]C(=O)C2(C[NH3+])CC=CC2)CC1	REAL250005005340	0	36	0.0	-68.41	304.69	1.21	-67.20
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC3CC2C[NH2+]C3)CC1	REAL250005005341	0	39	0.0	-80.85	314.18	1.99	-78.86
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CC3)CC1	REAL250005005342	0	36	0.0	-65.07	308.84	1.33	-63.74
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005343	0	41	0.0	-70.20	335.45	1.80	-68.40
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@](F)(C[NH3+])C2)CC1	REAL250005005344	0	35	0.0	-84.12	306.04	0.04	-84.08
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@@](F)(C[NH3+])C2)CC1	REAL250005005345	0	35	0.0	-79.29	309.15	0.10	-79.19
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)CC1	REAL250005005346	0	33	0.0	-86.33	293.70	0.05	-86.28
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@]23CC[C@@H](C[C@H]2[NH3+])C3)CC1	REAL250005005347	0	39	0.0	-59.24	319.27	0.98	-58.26
N#CC1(CS(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)CC1	REAL250005005348	0	33	0.0	-66.96	288.92	0.73	-66.23
N#CC1(CS(=O)(=O)[N-]C(=O)C2(N)CC(F)(F)C2)CC1	REAL250005005349	0	31	-1.0	-52.39	290.77	-0.62	-53.01
C[C@@H]1OCCN[C@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005350	0	35	-1.0	-56.18	302.65	-1.60	-57.78
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005350	1	36	0.0	-48.71	305.87	-0.28	-48.99
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2[NH2+][C@@H]3CC[C@H]2C3)CC1	REAL250005005351	0	36	0.0	-49.90	301.13	1.38	-48.52
N#CC1(CS(=O)(=O)[N-]C(=O)C(N)C2CC3CC3C2)CC1	REAL250005005352	0	38	-1.0	-55.50	326.43	1.29	-54.21
N#CC1(CS(=O)(=O)[N-]C(=O)C([NH3+])C2CC3CC3C2)CC1	REAL250005005352	1	39	0.0	-54.49	328.38	1.61	-52.88
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CN(CC[NH3+])N=C2)CC1	REAL250005005353	0	35	0.0	-90.75	319.89	-0.91	-91.66
CC1CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C[NH2+]1	REAL250005005354	0	35	0.0	-68.83	299.87	0.80	-68.03
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005355	0	43	0.0	-68.78	338.96	-0.25	-69.03
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCC2CCCCO2)CC1	REAL250005005356	0	41	0.0	-49.55	333.41	-0.38	-49.93
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005357	0	43	0.0	-61.74	337.30	-0.37	-62.11
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005358	0	41	0.0	-57.95	330.17	-0.28	-58.23
O=C([N-]S(=O)(=O)CCC1CCCCO1)C1CCC[NH2+]1	REAL250005005359	0	41	0.0	-42.48	325.96	0.56	-41.92
[NH3+]CCCC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005360	0	40	0.0	-66.93	325.28	-0.86	-67.79
CC(N)C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005361	0	36	-1.0	-49.33	299.75	-1.93	-51.26
CC([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005361	1	37	0.0	-46.36	302.96	-1.61	-47.97
CC(C)C(N)C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005362	0	42	-1.0	-50.45	333.55	-0.59	-51.04
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005362	1	43	0.0	-45.10	337.91	0.08	-45.02
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005363	0	43	0.0	-72.40	346.78	-0.07	-72.47
CC[C@H](N)C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005364	0	39	-1.0	-46.41	320.66	-1.18	-47.59
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005364	1	40	0.0	-45.20	321.80	-0.87	-46.07
NOCC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005365	0	34	-1.0	-51.06	292.57	-1.37	-52.43
C[NH2+]CC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005366	0	37	0.0	-43.63	303.97	-0.33	-43.96
NC1(C(=O)[N-]S(=O)(=O)CCC2CCCCO2)CC1	REAL250005005367	0	37	-1.0	-50.07	309.29	-1.08	-51.15
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005368	0	40	0.0	-56.27	325.52	0.22	-56.05
CC([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005369	0	40	0.0	-43.25	320.94	-0.83	-44.08
O=C([N-]S(=O)(=O)CCC1CCCCO1)C1CC[NH2+]C1	REAL250005005370	0	41	0.0	-58.55	326.98	0.34	-58.21
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005371	0	43	0.0	-40.28	342.82	1.02	-39.26
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005372	0	41	0.0	-40.25	335.64	1.23	-39.02
C[C@@H](N)C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005373	0	36	-1.0	-46.10	300.03	-2.00	-48.10
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005373	1	37	0.0	-46.35	302.96	-1.61	-47.96
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005374	0	40	0.0	-42.63	320.85	0.20	-42.43
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005375	0	42	-1.0	-50.50	333.96	-0.56	-51.06
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005375	1	43	0.0	-45.44	337.00	-0.26	-45.70
O=C([N-]S(=O)(=O)CCC1CCCCO1)[C@@H]1CCC[NH2+]1	REAL250005005376	0	41	0.0	-42.51	325.95	0.55	-41.96
C[C@H](N)C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005377	0	36	-1.0	-49.30	299.75	-1.93	-51.23
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005377	1	37	0.0	-46.79	303.35	-1.68	-48.47
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005378	0	42	-1.0	-46.99	335.52	-0.56	-47.55
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005378	1	43	0.0	-45.48	337.91	0.07	-45.41
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005379	0	40	0.0	-42.13	325.65	0.52	-41.61
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CCC2CCCCO2)C1	REAL250005005380	0	41	0.0	-66.48	330.11	-0.45	-66.93
CCCC(N)C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005381	0	42	-1.0	-49.94	340.21	-0.43	-50.37
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005381	1	43	0.0	-45.60	343.30	-0.10	-45.70
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005382	0	40	0.0	-42.61	320.85	0.19	-42.42
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005383	0	40	0.0	-61.96	321.17	-0.97	-62.93
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005384	0	40	0.0	-43.76	320.94	-0.83	-44.59
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005385	0	40	0.0	-43.25	320.94	-0.83	-44.08
NC1(C(=O)[N-]S(=O)(=O)CCC2CCCCO2)CCC1	REAL250005005386	0	40	-1.0	-51.39	324.18	-0.59	-51.98
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCC2CCCCO2)CCC1	REAL250005005386	1	41	0.0	-52.60	327.00	-0.34	-52.94
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005387	0	41	0.0	-63.00	337.58	-1.30	-64.30
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005388	0	43	0.0	-65.39	343.25	-0.13	-65.52
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005389	0	43	0.0	-41.26	336.14	-0.27	-41.53
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005390	0	39	-1.0	-46.37	320.66	-1.18	-47.55
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005390	1	40	0.0	-44.85	321.80	-0.87	-45.72
COCC(N)C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005391	0	40	-1.0	-45.70	333.64	-2.95	-48.65
CC1(C(=O)[N-]S(=O)(=O)CCC2CCCCO2)C[NH2+]C1	REAL250005005392	0	41	0.0	-50.36	329.11	0.06	-50.30
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005393	0	41	0.0	-63.12	336.21	-1.56	-64.68
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005394	0	39	0.0	-44.15	331.40	1.01	-43.14
C#CCNCC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005394	1	38	-1.0	-49.92	328.42	-0.36	-50.28
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005395	0	43	0.0	-40.87	342.53	1.03	-39.84
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005396	0	43	0.0	-57.01	342.92	0.91	-56.10
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005397	0	43	0.0	-43.54	337.11	0.89	-42.65
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CCC2CCCCO2)C1	REAL250005005398	0	41	0.0	-65.24	329.52	-0.48	-65.72
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005399	0	43	0.0	-63.19	337.47	-0.34	-63.53
NC(C(=O)[N-]S(=O)(=O)CCC1CCCCO1)C1CC1	REAL250005005400	0	40	-1.0	-47.39	331.54	-0.46	-47.85
[NH3+]C(C(=O)[N-]S(=O)(=O)CCC1CCCCO1)C1CC1	REAL250005005400	1	41	0.0	-47.84	329.35	-0.14	-47.98
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005401	0	43	0.0	-68.56	342.45	-0.35	-68.91
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005402	0	40	0.0	-42.61	320.85	0.20	-42.41
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCC2CCCCO2)CC1	REAL250005005403	0	41	0.0	-50.03	331.60	1.12	-48.91
O=C([N-]S(=O)(=O)CCC1CCCCO1)C1=CC[NH2+]C1	REAL250005005404	0	39	0.0	-66.80	320.99	0.28	-66.52
C=CCC(N)C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005405	0	40	-1.0	-46.11	333.94	-0.65	-46.76
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005405	1	41	0.0	-43.00	336.11	-0.35	-43.35
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005406	0	40	-1.0	-52.52	325.96	-4.19	-56.71
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005407	0	40	-1.0	-52.52	325.96	-4.19	-56.71
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005408	0	43	0.0	-53.87	347.21	1.07	-52.80
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005409	0	40	0.0	-66.91	331.75	-0.82	-67.73
C[C@H](ON)C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005410	0	37	-1.0	-52.57	312.77	-0.66	-53.23
C[C@@H](ON)C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005411	0	37	-1.0	-51.13	313.47	-0.67	-51.80
NOCCCC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005412	0	40	-1.0	-51.00	335.02	-0.82	-51.82
COC[C@H](N)C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005413	0	40	-1.0	-45.54	333.64	-2.95	-48.49
CC(C)(ON)C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005414	0	40	-1.0	-53.18	328.93	0.08	-53.10
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005415	0	43	0.0	-42.79	339.39	-0.03	-42.82
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005416	0	43	0.0	-42.35	339.39	-0.03	-42.38
N[C@@H](CF)C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005417	0	36	-1.0	-43.29	306.52	-1.87	-45.16
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005418	0	42	-1.0	-49.92	340.20	-0.43	-50.35
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005418	1	43	0.0	-45.19	343.29	-0.10	-45.29
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005419	0	38	0.0	-63.68	314.13	-0.90	-64.58
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005420	0	45	0.0	-67.62	345.13	1.80	-65.82
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCC2CCCCC2)CC1	REAL250005005421	0	43	0.0	-47.97	339.58	1.67	-46.30
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005422	0	45	0.0	-60.49	343.47	1.68	-58.81
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005423	0	43	0.0	-56.55	336.37	1.77	-54.78
O=C([N-]S(=O)(=O)CCC1CCCCC1)C1CCC[NH2+]1	REAL250005005424	0	43	0.0	-41.13	332.86	2.64	-38.49
[NH3+]CCCC(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005425	0	42	0.0	-65.66	331.46	1.18	-64.48
CC(N)C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005426	0	38	-1.0	-48.07	306.21	0.04	-48.03
CC([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005426	1	39	0.0	-45.22	309.13	0.44	-44.78
CC(C)C(N)C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005427	0	44	-1.0	-48.40	340.99	1.79	-46.61
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005427	1	45	0.0	-44.56	343.17	1.79	-42.77
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005428	0	45	0.0	-71.14	352.95	1.97	-69.17
CC[C@H](N)C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005429	0	41	-1.0	-48.44	324.89	0.85	-47.59
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005429	1	42	0.0	-43.92	327.97	1.18	-42.74
NOCC(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005430	0	36	-1.0	-49.82	298.74	0.67	-49.15
C[NH2+]CC(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005431	0	39	0.0	-42.56	310.14	1.71	-40.85
NC1(C(=O)[N-]S(=O)(=O)CCC2CCCCC2)CC1	REAL250005005432	0	39	-1.0	-46.97	315.86	0.97	-46.00
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005433	0	42	0.0	-55.07	331.70	2.27	-52.80
CC([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005434	0	42	0.0	-42.18	327.11	1.21	-40.97
O=C([N-]S(=O)(=O)CCC1CCCCC1)C1CC[NH2+]C1	REAL250005005435	0	43	0.0	-54.35	332.20	2.40	-51.95
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005436	0	45	0.0	-39.16	349.00	3.07	-36.09
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005437	0	43	0.0	-39.04	341.81	3.27	-35.77
C[C@@H](N)C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005438	0	38	-1.0	-47.80	305.91	0.11	-47.69
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005438	1	39	0.0	-45.52	309.52	0.37	-45.15
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005439	0	42	0.0	-41.45	327.02	2.24	-39.21
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005440	0	44	-1.0	-45.01	342.96	1.82	-43.19
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005440	1	45	0.0	-44.15	344.08	2.12	-42.03
O=C([N-]S(=O)(=O)CCC1CCCCC1)[C@@H]1CCC[NH2+]1	REAL250005005441	0	43	0.0	-41.33	332.12	2.60	-38.73
C[C@H](N)C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005442	0	38	-1.0	-48.04	306.21	0.04	-48.00
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005442	1	39	0.0	-45.22	309.13	0.44	-44.78
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005443	0	44	-1.0	-48.41	340.99	1.79	-46.62
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005443	1	45	0.0	-44.60	342.77	1.78	-42.82
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005444	0	42	0.0	-41.10	331.83	2.56	-38.54
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CCC2CCCCC2)C1	REAL250005005445	0	43	0.0	-65.63	336.28	1.60	-64.03
CCCC(N)C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005446	0	44	-1.0	-45.08	348.34	1.64	-43.44
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005446	1	45	0.0	-44.33	349.47	1.94	-42.39
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005447	0	42	0.0	-41.42	327.03	2.23	-39.19
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005448	0	42	0.0	-60.91	327.35	1.08	-59.83
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005449	0	42	0.0	-42.16	327.11	1.21	-40.95
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005450	0	42	0.0	-42.19	327.11	1.21	-40.98
NC1(C(=O)[N-]S(=O)(=O)CCC2CCCCC2)CCC1	REAL250005005451	0	42	-1.0	-49.95	330.36	1.46	-48.49
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCC2CCCCC2)CCC1	REAL250005005451	1	43	0.0	-50.95	333.67	1.74	-49.21
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005452	0	43	0.0	-61.83	343.76	0.74	-61.09
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005453	0	45	0.0	-64.48	349.43	1.92	-62.56
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005454	0	45	0.0	-39.79	342.39	1.79	-38.00
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005455	0	41	-1.0	-44.96	326.84	0.87	-44.09
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005455	1	42	0.0	-43.92	327.97	1.18	-42.74
COCC(N)C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005456	0	42	-1.0	-46.27	339.29	-0.83	-47.10
CC1(C(=O)[N-]S(=O)(=O)CCC2CCCCC2)C[NH2+]C1	REAL250005005457	0	43	0.0	-54.41	334.72	2.11	-52.30
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005458	0	43	0.0	-62.83	342.38	0.49	-62.34
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005459	0	41	0.0	-43.06	337.57	3.06	-40.00
C#CCNCC(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005459	1	40	-1.0	-48.56	334.59	1.69	-46.87
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005460	0	45	0.0	-39.81	348.71	3.07	-36.74
CN1N=C(N)C=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005900	0	34	-1.0	-56.55	305.82	0.45	-56.10
CN1N=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C=C1N	REAL250005005901	0	34	-1.0	-65.67	309.02	-0.07	-65.74
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005902	0	40	0.0	-48.10	333.53	2.17	-45.93
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CCC1	REAL250005005903	0	38	0.0	-58.31	312.05	1.58	-56.73
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005904	0	37	0.0	-47.39	311.11	1.24	-46.15
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005905	0	40	0.0	-47.05	332.62	2.00	-45.05
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005906	0	38	0.0	-45.38	321.09	1.96	-43.42
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005907	0	41	0.0	-49.32	323.57	2.08	-47.24
N#CC1(CS(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)CCC1	REAL250005005908	0	38	0.0	-71.81	315.24	1.34	-70.47
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)CCC1	REAL250005005909	0	36	0.0	-73.74	305.53	0.05	-73.69
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2CNCCO2)CCC1	REAL250005005909	1	35	-1.0	-59.52	302.33	-1.31	-60.83
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=CC(N)=N2)CCC1	REAL250005005910	0	33	-1.0	-63.38	301.55	0.47	-62.91
N#CC1(CS(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)CCC1	REAL250005005911	0	38	0.0	-49.82	314.32	0.49	-49.33
N#CC1(CS(=O)(=O)[N-]C(=O)C(N)CC2CC2)CCC1	REAL250005005912	0	37	-1.0	-52.68	321.35	0.54	-52.14
N#CC1(CS(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)CCC1	REAL250005005912	1	38	0.0	-50.89	321.80	0.90	-49.99
N#CC1(CS(=O)(=O)[N-]C(=O)CCC2CC[NH2+]C2)CCC1	REAL250005005913	0	41	0.0	-72.99	337.29	2.13	-70.86
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CN=C(N)C=N2)CCC1	REAL250005005914	0	32	-1.0	-61.90	296.26	-1.40	-63.30
C=CCCCC(N)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005915	0	40	-1.0	-52.38	345.03	1.16	-51.22
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005915	1	41	0.0	-51.15	346.16	1.46	-49.69
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)CCC1	REAL250005005916	0	36	0.0	-72.13	305.70	0.07	-72.06
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CNCCO2)CCC1	REAL250005005916	1	35	-1.0	-59.33	302.53	-1.29	-60.62
N#CC1(CS(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCC2)CCC1	REAL250005005917	0	41	0.0	-66.85	327.10	1.82	-65.03
N#CC1(CS(=O)(=O)[N-]C(=O)C(N)C2CCC2)CCC1	REAL250005005918	0	37	-1.0	-53.32	315.52	0.33	-52.99
N#CC1(CS(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)CCC1	REAL250005005918	1	38	0.0	-55.12	312.10	0.77	-54.35
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005919	0	37	0.0	-63.55	311.49	1.12	-62.43
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005920	0	37	0.0	-48.14	308.29	1.10	-47.04
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)CCC1	REAL250005005921	0	35	0.0	-72.39	298.73	-0.23	-72.62
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CCCC[NH2+]1	REAL250005005922	0	41	0.0	-57.49	326.20	2.13	-55.36
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005923	0	37	0.0	-69.21	306.04	-0.12	-69.33
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=C(N)C=N2)CCC1	REAL250005005924	0	33	-1.0	-64.91	301.41	-0.39	-65.30
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCC[NH2+]CC2)CCC1	REAL250005005925	0	41	0.0	-77.61	324.69	1.82	-75.79
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C1	REAL250005005926	0	41	0.0	-47.36	334.73	2.15	-45.21
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCCC[NH2+]C2)CCC1	REAL250005005927	0	41	0.0	-69.10	324.09	2.00	-67.10
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005928	0	40	0.0	-73.52	337.13	2.02	-71.50
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCCC2C[NH3+])CCC1	REAL250005005929	0	41	0.0	-65.76	330.13	0.86	-64.90
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2CSCN2)CCC1	REAL250005005930	0	32	-1.0	-54.06	293.95	-0.75	-54.81
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)CCC1	REAL250005005930	1	33	0.0	-45.88	294.35	0.62	-45.26
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005931	0	38	0.0	-49.53	315.29	1.32	-48.21
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O)CCC1	REAL250005005932	0	34	-1.0	-57.97	302.53	-4.83	-62.80
CC1CCC(N)(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C1	REAL250005005933	0	40	-1.0	-56.02	330.93	0.85	-55.17
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C1	REAL250005005933	1	41	0.0	-60.73	334.13	1.09	-59.64
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])CCC1	REAL250005005934	0	36	0.0	-45.26	301.65	-2.05	-47.31
N#CC1(CS(=O)(=O)[N-]C(=O)C2C3NCCOC32)CCC1	REAL250005005935	0	36	-1.0	-55.78	309.96	-1.65	-57.43
N#CC1(CS(=O)(=O)[N-]C(=O)C2C3[NH2+]CCOC32)CCC1	REAL250005005935	1	37	0.0	-65.36	313.34	-0.32	-65.68
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005936	0	38	0.0	-47.86	322.40	-1.49	-49.35
N#CC1(CS(=O)(=O)[N-]C(=O)C2C3CCC[NH2+]C32)CCC1	REAL250005005937	0	39	0.0	-67.90	322.19	2.10	-65.80
N#CC1(CS(=O)(=O)[N-]C(=O)C(N)C2CC2)CCC1	REAL250005005938	0	34	-1.0	-56.62	294.74	-0.04	-56.66
N#CC1(CS(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)CCC1	REAL250005005938	1	35	0.0	-54.88	297.92	0.08	-54.80
CC1CCCC1(N)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005939	0	40	-1.0	-57.68	326.33	0.70	-56.98
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005939	1	41	0.0	-61.50	329.78	1.11	-60.39
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005940	0	41	0.0	-60.74	328.37	1.51	-59.23
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005941	0	37	0.0	-74.69	311.02	-0.13	-74.82
N#CC1(CS(=O)(=O)[N-]C(=O)CC[C@H]2CCC[NH2+]2)CCC1	REAL250005005942	0	41	0.0	-67.36	338.09	2.29	-65.07
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005943	0	34	0.0	-48.93	289.42	0.41	-48.52
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CC1	REAL250005005944	0	35	0.0	-58.77	300.15	1.34	-57.43
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005945	0	39	-1.0	-55.92	330.24	0.57	-55.35
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005945	1	40	0.0	-52.12	333.32	0.90	-51.22
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=NC(N)=C2)CCC1	REAL250005005946	0	33	-1.0	-58.46	300.88	0.59	-57.87
CC1(C(N)C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CC1	REAL250005005947	0	37	-1.0	-56.13	310.51	0.69	-55.44
N#CC1(CS(=O)(=O)[N-]C(=O)C23COC(C[NH2+]2)C3)CCC1	REAL250005005948	0	37	0.0	-54.31	311.82	-0.79	-55.10
N#CC1(CS(=O)(=O)[N-]C(=O)C23COC(CN2)C3)CCC1	REAL250005005948	1	36	-1.0	-55.19	308.91	-1.99	-57.18
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)CCC1	REAL250005005949	0	38	0.0	-73.42	315.09	0.35	-73.07
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)CCC1	REAL250005005950	0	33	0.0	-74.80	289.58	0.48	-74.32
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)CCC1	REAL250005005951	0	36	0.0	-74.60	304.75	1.40	-73.20
C=CCC(N)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005952	0	34	-1.0	-55.69	300.53	-0.46	-56.15
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005952	1	35	0.0	-51.47	303.60	-0.11	-51.58
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005953	0	34	-1.0	-58.38	294.54	-3.97	-62.35
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005954	0	34	-1.0	-58.38	294.54	-3.97	-62.35
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)CCC1	REAL250005005955	0	38	0.0	-64.77	313.46	1.32	-63.45
N#CC1(CS(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=C2)CCC1	REAL250005005956	0	35	0.0	-58.46	310.70	-0.36	-58.82
N#CC1(CS(=O)(=O)[N-]C(=O)C2=C(CN)OC=C2)CCC1	REAL250005005956	1	34	-1.0	-60.91	307.24	-0.76	-61.67
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C1	REAL250005005957	0	41	0.0	-54.33	327.90	1.88	-52.45
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005958	0	41	0.0	-49.28	323.61	2.09	-47.19
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C1	REAL250005005959	0	41	0.0	-70.88	334.23	1.95	-68.93
N#CC1(CS(=O)(=O)[N-]C(=O)CSCC[NH3+])CCC1	REAL250005005960	0	35	0.0	-81.98	316.88	-0.07	-82.05
N#CC1(CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)CCC1	REAL250005005961	0	38	0.0	-47.63	315.26	1.13	-46.50
N#CC1(CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)CCC1	REAL250005005962	0	38	0.0	-46.59	319.44	0.93	-45.66
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C[NH2+]1	REAL250005005963	0	41	0.0	-48.99	328.26	2.14	-46.85
N#CC1(CS(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=CO2)CCC1	REAL250005005964	0	35	0.0	-55.51	309.04	-0.42	-55.93
CC1CCC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)[NH2+]C1	REAL250005005965	0	41	0.0	-47.21	334.71	2.13	-45.08
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005966	0	39	-1.0	-57.49	317.71	0.17	-57.32
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005966	1	40	0.0	-57.28	320.03	0.52	-56.76
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)[NH2+]C1	REAL250005005967	0	41	0.0	-52.43	327.26	1.91	-50.52
N#CC1(CS(=O)(=O)[N-]C(=O)CCOCC[NH3+])CCC1	REAL250005005968	0	38	0.0	-74.49	327.11	-1.25	-75.74
N#CC1(CS(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CC3)CCC1	REAL250005005969	0	39	0.0	-50.79	323.52	2.18	-48.61
N#CC1(CS(=O)(=O)[N-]C(=O)CN2C=C(N)C=N2)CCC1	REAL250005005970	0	34	-1.0	-62.39	308.77	-0.50	-62.89
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005971	0	38	0.0	-75.38	322.81	0.55	-74.83
N#CC1(CS(=O)(=O)[N-]C(=O)CC[C@@H]2C[C@H]([NH3+])C2)CCC1	REAL250005005972	0	41	0.0	-79.37	341.74	1.34	-78.03
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)CCC1	REAL250005005973	0	38	0.0	-82.07	319.93	0.50	-81.57
N#CC1(CS(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)CCC1	REAL250005005974	0	38	0.0	-64.66	314.14	0.34	-64.32
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)[NH2+]1	REAL250005005975	0	41	0.0	-44.73	334.45	2.31	-42.42
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005976	0	40	0.0	-70.93	330.26	0.90	-70.03
N#CC1(CS(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)CCC1	REAL250005005977	0	38	0.0	-71.64	320.76	0.80	-70.84
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005978	0	37	0.0	-60.36	315.81	1.28	-59.08
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)CCC1	REAL250005005979	0	41	0.0	-74.98	334.05	1.00	-73.98
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005980	0	37	-1.0	-58.87	317.75	-1.81	-60.68
CC(C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1)C1CC[NH2+]C1	REAL250005005981	0	41	0.0	-62.44	332.96	1.80	-60.64
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C1	REAL250005005982	0	41	0.0	-47.64	335.83	1.87	-45.77
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C1	REAL250005005983	0	41	0.0	-47.58	335.83	1.87	-45.71
N#CC1(CS(=O)(=O)[N-]C(=O)C2(N)CC=CC2)CCC1	REAL250005005984	0	35	-1.0	-55.15	302.88	0.10	-55.05
N#CC1(CS(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)CCC1	REAL250005005984	1	36	0.0	-59.06	306.19	0.36	-58.70
N#CC1(CS(=O)(=O)[N-]C(=O)C(F)CC[NH3+])CCC1	REAL250005005985	0	34	0.0	-73.15	300.32	-0.60	-73.75
N#CC1(CS(=O)(=O)[N-]C(=O)C(N)C2CCCC2)CCC1	REAL250005005986	0	40	-1.0	-53.46	328.70	0.97	-52.49
N#CC1(CS(=O)(=O)[N-]C(=O)C([NH3+])C2CCCC2)CCC1	REAL250005005986	1	41	0.0	-53.83	329.03	1.41	-52.42
CN1C=C(N)C(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)=N1	REAL250005005987	0	34	-1.0	-64.42	306.80	-0.68	-65.10
C[C@@]1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CC[C@@H]([NH3+])C1	REAL250005005988	0	41	0.0	-70.75	334.18	0.89	-69.86
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C1	REAL250005005989	0	41	0.0	-49.57	335.74	1.79	-47.78
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005990	0	38	0.0	-59.79	328.58	1.84	-57.95
N#CC1(CS(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]C2)CCC1	REAL250005005991	0	41	0.0	-55.75	331.25	2.03	-53.72
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]([NH3+])C2)CCC1	REAL250005005992	0	41	0.0	-74.57	334.05	1.00	-73.57
C[C@H](ON)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005993	0	31	-1.0	-57.76	282.03	-0.45	-58.21
N#CC1(CS(=O)(=O)[N-]C(=O)C2=NOC(CN)=C2)CCC1	REAL250005005994	0	33	-1.0	-60.28	305.33	-1.42	-61.70
N#CC1(CS(=O)(=O)[N-]C(=O)C2=NOC(C[NH3+])=C2)CCC1	REAL250005005994	1	34	0.0	-89.94	308.79	-1.02	-90.96
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])CCC1	REAL250005005995	0	38	0.0	-70.13	314.89	0.32	-69.81
N#CC1(CS(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)CCC1	REAL250005005996	0	36	0.0	-74.10	310.95	0.49	-73.61
C[C@@H](ON)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005997	0	31	-1.0	-59.25	281.34	-0.44	-59.69
N#CC1(CS(=O)(=O)[N-]C(=O)CCCON)CCC1	REAL250005005998	0	34	-1.0	-57.60	303.59	-0.61	-58.21
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=NN2)CCC1	REAL250005005999	0	35	0.0	-76.88	313.04	-2.13	-79.01
N#CC1(CS(=O)(=O)[N-]C(=O)C2=NNC(C[NH3+])=C2)CCC1	REAL250005005999	1	35	0.0	-92.60	312.94	-2.12	-94.72
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC(CN)=NN2)CCC1	REAL250005005999	1	34	-1.0	-55.43	309.57	-2.53	-57.96
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CCCC[NH2+]2)CCC1	REAL250005006000	0	41	0.0	-43.83	331.39	2.33	-41.50
COC[C@H](N)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005006001	0	34	-1.0	-54.23	301.69	-2.66	-56.89
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005006002	0	40	0.0	-47.24	321.69	0.81	-46.43
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005006003	0	40	0.0	-47.25	324.60	0.70	-46.55
N#CC1(CS(=O)(=O)[N-]C(=O)C[C@H]2CCCC[NH2+]2)CCC1	REAL250005006004	0	41	0.0	-43.66	331.58	2.34	-41.32
CC12CC(C(=O)[N-]S(=O)(=O)CC3(C#N)CCC3)(C1)[NH2+]C2	REAL250005006005	0	39	0.0	-54.19	326.97	1.47	-52.72
N#CC1(CS(=O)(=O)[N-]C(=O)C[C@@H]2CCC[NH2+]C2)CCC1	REAL250005006006	0	41	0.0	-73.34	331.09	2.04	-71.30
CC(C)(ON)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005006007	0	34	-1.0	-60.07	297.51	0.29	-59.78
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1)C[NH2+]C2	REAL250005006008	0	39	0.0	-74.13	323.98	1.87	-72.26
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005006009	0	37	0.0	-47.41	307.96	0.19	-47.22
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005006010	0	37	0.0	-48.78	307.96	0.19	-48.59
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])CCC1	REAL250005006011	0	38	0.0	-65.16	314.19	0.42	-64.74
N#CC1(CS(=O)(=O)[N-]C(=O)C23CC([NH3+])(C2)CO3)CCC1	REAL250005006012	0	37	0.0	-81.33	316.93	-1.81	-83.14
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H](N)CF)CCC1	REAL250005006013	0	30	-1.0	-51.85	274.55	-1.65	-53.50
CCOCC(N)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005006014	0	37	-1.0	-53.85	323.54	-1.69	-55.54
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005006015	0	36	-1.0	-56.01	308.79	-0.22	-56.23
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005006015	1	37	0.0	-52.17	311.88	0.11	-52.06
CC1(CC(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CC[NH2+]C1	REAL250005006016	0	41	0.0	-60.14	329.48	1.65	-58.49
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005006017	0	37	0.0	-71.04	316.19	-0.07	-71.11
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005006018	0	38	0.0	-55.41	315.87	0.82	-54.59
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])CCC1	REAL250005006019	0	32	0.0	-70.03	282.70	-0.68	-70.71
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CC=C[C@H]([NH3+])C2)CCC1	REAL250005006020	0	39	0.0	-62.65	321.50	0.67	-61.98
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[NH2+]C[C@H]32)CCC1	REAL250005006021	0	39	0.0	-78.63	320.99	1.83	-76.80
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC[NH2+]CCC2)CCC1	REAL250005006022	0	39	0.0	-76.59	319.58	2.05	-74.54
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CC([NH3+])C1	REAL250005006023	0	38	0.0	-73.61	317.93	0.28	-73.33
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CC23CC([NH3+])C3)CCC1	REAL250005006024	0	39	0.0	-74.75	327.72	1.18	-73.57
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005006025	0	41	0.0	-60.97	330.17	1.68	-59.29
N#CC1(CS(=O)(=O)[N-]C(=O)C2(CC[NH3+])CCC2)CCC1	REAL250005006026	0	41	0.0	-74.96	338.48	0.94	-74.02
N#CC1(CS(=O)(=O)[N-]C(=O)C2(C[NH3+])CC=CC2)CCC1	REAL250005006027	0	39	0.0	-64.18	320.70	1.68	-62.50
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CC3)CCC1	REAL250005006028	0	39	0.0	-62.24	325.29	1.76	-60.48
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)CCC1	REAL250005006029	0	36	0.0	-84.71	309.71	0.52	-84.19
N#CC1(CS(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)CCC1	REAL250005006030	0	36	0.0	-64.84	304.95	1.19	-63.65
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2[NH2+][C@@H]3CC[C@H]2C3)CCC1	REAL250005006031	0	39	0.0	-48.48	317.34	1.86	-46.62
CC1CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C[NH2+]1	REAL250005006032	0	38	0.0	-66.79	315.87	1.26	-65.53
CCN(C1=CC=CC=C1C)S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250005006033	0	41	0.0	-68.45	337.64	1.13	-67.32
CCN(C1=CC=CC=C1C)S(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250005006034	0	38	0.0	-47.95	315.32	0.37	-47.58
CCN(C1=CC=CC=C1C)S(=O)(=O)[N-]C(=O)C(C)N	REAL250005006034	1	37	-1.0	-50.49	312.40	-0.02	-50.51
CC[C@H](N)C(=O)[N-]S(=O)(=O)N(CC)C1=CC=CC=C1C	REAL250005006035	0	40	-1.0	-49.39	331.15	1.47	-47.92
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N(CC)C1=CC=CC=C1C	REAL250005006035	1	41	0.0	-46.42	334.25	1.80	-44.62
CCN(C1=CC=CC=C1C)S(=O)(=O)[N-]C(=O)CON	REAL250005006036	0	35	-1.0	-51.80	304.93	0.74	-51.06
CCN(C1=CC=CC=C1C)S(=O)(=O)[N-]C(=O)C[NH2+]C	REAL250005006037	0	38	0.0	-45.11	316.33	1.66	-43.45
CCN(C1=CC=CC=C1C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC1	REAL250005006038	0	39	0.0	-54.08	324.01	1.26	-52.82
CCN(C1=CC=CC=C1C)S(=O)(=O)[N-]C(=O)C1(N)CC1	REAL250005006038	1	38	-1.0	-49.59	321.10	0.97	-48.62
CCN(C1=CC=CC=C1C)S(=O)(=O)[N-]C(=O)CC[NH2+]C	REAL250005006039	0	41	0.0	-57.95	337.89	2.21	-55.74
CCN(C1=CC=CC=C1C)S(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250005006040	0	41	0.0	-45.00	333.30	1.19	-43.81
CCN(C1=CC=CC=C1C)S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250005006041	0	38	0.0	-48.49	314.77	0.37	-48.12
CCN(C1=CC=CC=C1C)S(=O)(=O)[N-]C(=O)[C@@H](C)N	REAL250005006041	1	37	-1.0	-48.79	312.19	0.72	-48.07
CCN(C1=CC=CC=C1C)S(=O)(=O)[N-]C(=O)[C@H](C)[NH2+]C	REAL250005006042	0	41	0.0	-43.93	333.30	2.86	-41.07
CCN(C1=CC=CC=C1C)S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250005006043	0	38	0.0	-48.18	315.79	1.00	-47.18
CCN(C1=CC=CC=C1C)S(=O)(=O)[N-]C(=O)[C@H](C)N	REAL250005006043	1	37	-1.0	-47.74	311.46	0.05	-47.69
CC[NH2+]CC(=O)[N-]S(=O)(=O)N(CC)C1=CC=CC=C1C	REAL250005006044	0	41	0.0	-43.64	338.02	2.51	-41.13
CCN(C1=CC=CC=C1C)S(=O)(=O)[N-]C(=O)C(C)[NH2+]C	REAL250005006045	0	41	0.0	-44.02	333.22	2.17	-41.85
CCN(C1=CC=CC=C1C)S(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250005006046	0	41	0.0	-63.65	333.54	1.02	-62.63
CCN(C1=CC=CC=C1C)S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250005006047	0	41	0.0	-45.22	333.30	1.19	-44.03
CCN(C1=CC=CC=C1C)S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250005006048	0	41	0.0	-45.00	333.30	1.19	-43.81
CC[C@@H](N)C(=O)[N-]S(=O)(=O)N(CC)C1=CC=CC=C1C	REAL250005006049	0	40	-1.0	-49.42	331.16	1.47	-47.95
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N(CC)C1=CC=CC=C1C	REAL250005006049	1	41	0.0	-46.50	334.25	1.80	-44.70
CCN(C1=CC=CC=C1C)S(=O)(=O)[N-]C(=O)[C@@H](C)[NH2+]C	REAL250005006050	0	41	0.0	-43.99	333.31	2.85	-41.14
CCN(C1=CC=CC=C1C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250005006051	0	39	0.0	-65.87	325.55	1.15	-64.72
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006052	0	44	-1.0	-45.45	349.07	1.58	-43.87
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006052	1	45	0.0	-45.39	350.40	2.13	-43.26
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006053	0	44	-1.0	-48.73	347.03	1.52	-47.21
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006053	1	45	0.0	-43.62	351.04	1.88	-41.74
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006054	0	45	0.0	-41.46	350.58	2.19	-39.27
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006055	0	43	0.0	-40.07	336.13	2.78	-37.29
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006056	0	45	0.0	-41.55	350.57	2.19	-39.36
O=C([N-]S(=O)(=O)CCC1CCCC1)C12CC(C1)C[NH2+]2	REAL250005006057	0	41	0.0	-49.02	326.15	2.30	-46.72
C=CCCC(N)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006058	0	42	-1.0	-48.26	343.61	1.62	-46.64
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006058	1	43	0.0	-45.07	346.70	1.95	-43.12
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006059	0	43	0.0	-56.28	331.79	2.37	-53.91
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006060	0	42	0.0	-67.60	329.55	1.24	-66.36
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCC2CCCC2)CC1	REAL250005006061	0	40	0.0	-48.03	323.09	1.08	-46.95
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006062	0	42	0.0	-41.92	325.15	1.26	-40.66
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)CCC2CCCC2)C1	REAL250005006063	0	41	0.0	-79.67	330.78	1.64	-78.03
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006064	0	43	0.0	-45.26	337.62	2.08	-43.18
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CCC2CCCC2)C1	REAL250005006065	0	43	0.0	-59.68	340.82	2.78	-56.90
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006066	0	43	0.0	-68.97	342.07	0.57	-68.40
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)CCC2CCCC2)CC1	REAL250005006067	0	43	0.0	-60.24	341.59	1.86	-58.38
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)CCC2CCCC2)C1	REAL250005006068	0	43	0.0	-70.60	341.92	1.82	-68.78
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006069	0	43	0.0	-39.56	331.59	1.82	-37.74
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006070	0	40	0.0	-56.63	319.87	1.18	-55.45
O=C([N-]S(=O)(=O)CCC1CCCC1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250005006071	0	41	0.0	-43.75	322.47	2.44	-41.31
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006072	0	41	0.0	-47.26	322.76	0.95	-46.31
O=C([N-]S(=O)(=O)CCC1CCCC1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250005006073	0	41	0.0	-44.17	320.23	2.33	-41.84
O=C([N-]S(=O)(=O)CCC1CCCC1)C1CCC[NH2+]1	REAL250005006074	0	40	0.0	-41.20	316.37	2.05	-39.15
O=C([N-]S(=O)(=O)CCC1CCCC1)C1CC[NH2+]CC1	REAL250005006075	0	43	0.0	-65.65	334.56	2.60	-63.05
NC1=CC=CC(C(=O)[N-]S(=O)(=O)CCC2CCCC2)=C1	REAL250005006076	0	39	-1.0	-54.37	327.66	2.76	-51.61
NC1=CC=C(C(=O)[N-]S(=O)(=O)CCC2CCCC2)C=C1	REAL250005006077	0	39	-1.0	-55.34	326.63	2.74	-52.60
[NH3+]CCCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006078	0	39	0.0	-65.62	315.88	0.63	-64.99
O=C([N-]S(=O)(=O)CCC1CCCC1)C1CCC[NH2+]C1	REAL250005006079	0	43	0.0	-61.07	334.43	2.56	-58.51
CC(C)C(N)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006080	0	41	-1.0	-48.90	324.14	0.90	-48.00
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006080	1	42	0.0	-44.52	327.60	1.23	-43.29
CC(C)CC(N)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006081	0	44	-1.0	-47.93	346.79	1.83	-46.10
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006081	1	45	0.0	-45.33	350.09	2.14	-43.19
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006082	0	42	0.0	-71.06	337.37	1.42	-69.64
NC(=O)CC(N)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006083	0	39	-1.0	-49.53	324.55	-3.55	-53.08
CC[C@H](N)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006084	0	38	-1.0	-44.89	311.26	0.32	-44.57
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006084	1	39	0.0	-43.98	311.48	0.59	-43.39
NC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006085	0	39	-1.0	-50.40	322.04	3.02	-47.38
NOCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006086	0	33	-1.0	-49.68	283.16	0.12	-49.56
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006087	0	44	-1.0	-48.73	339.92	1.73	-47.00
NC1(C(=O)[N-]S(=O)(=O)CCC2CCCC2)CCCC1	REAL250005006088	0	42	-1.0	-51.08	331.36	1.47	-49.61
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCC2CCCC2)CCCC1	REAL250005006088	1	43	0.0	-51.97	335.37	1.67	-50.30
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006089	0	45	0.0	-73.09	358.87	2.20	-70.89
NC1(C(=O)[N-]S(=O)(=O)CCC2CCCC2)CC1	REAL250005006090	0	36	-1.0	-47.04	299.37	0.38	-46.66
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006091	0	39	0.0	-55.07	316.12	1.71	-53.36
O=C([N-]S(=O)(=O)CCC1CCCC1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250005006092	0	41	0.0	-38.69	325.07	2.74	-35.95
CC(N)(C(=O)[N-]S(=O)(=O)CCC1CCCC1)C1CC1	REAL250005006093	0	42	-1.0	-50.12	334.75	1.84	-48.28
CC([NH3+])(C(=O)[N-]S(=O)(=O)CCC1CCCC1)C1CC1	REAL250005006093	1	43	0.0	-48.58	337.46	2.15	-46.43
CC([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006094	0	39	0.0	-42.14	311.53	0.66	-41.48
CCCC(C)(N)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006095	0	44	-1.0	-49.49	346.98	1.62	-47.87
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006095	1	45	0.0	-48.00	349.34	2.00	-46.00
O=C([N-]S(=O)(=O)CCC1CCCC1)C1CC[NH2+]C1	REAL250005006096	0	40	0.0	-54.46	315.71	1.81	-52.65
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006097	0	40	0.0	-65.43	331.79	-2.30	-67.73
NCC(=O)NCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006097	1	39	-1.0	-45.64	328.49	-2.71	-48.35
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006098	0	43	0.0	-41.14	347.01	3.53	-37.61
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006099	0	43	0.0	-51.74	346.88	3.25	-48.49
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006100	0	42	0.0	-39.19	333.41	2.52	-36.67
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006101	0	45	0.0	-51.69	354.97	3.10	-48.59
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006102	0	40	0.0	-39.23	325.33	2.69	-36.54
O=C([N-]S(=O)(=O)CCC1CCCC1)[C@H]1CCCC[NH2+]1	REAL250005006103	0	43	0.0	-40.25	335.03	2.78	-37.47
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006104	0	39	0.0	-41.58	310.54	1.66	-39.92
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006105	0	41	-1.0	-48.44	324.47	1.21	-47.23
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006105	1	42	0.0	-44.32	327.60	1.54	-42.78
O=C([N-]S(=O)(=O)CCC1CCCC1)[C@@H]1CCC[NH2+]1	REAL250005006106	0	40	0.0	-41.41	315.66	2.02	-39.39
O=C([N-]S(=O)(=O)CCC1CCCC1)[C@@H]1CCCC[NH2+]1	REAL250005006107	0	43	0.0	-39.75	335.38	2.90	-36.85
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006108	0	41	-1.0	-45.06	326.47	1.23	-43.83
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006108	1	42	0.0	-44.71	326.28	1.19	-43.52
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006109	0	44	-1.0	-48.31	343.41	1.88	-46.43
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006109	1	45	0.0	-44.38	345.60	2.17	-42.21
O=C([N-]S(=O)(=O)CCC1CCCC1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250005006110	0	41	0.0	-70.55	328.46	2.63	-67.92
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006111	0	43	0.0	-38.93	336.08	2.91	-36.02
O=C([N-]S(=O)(=O)CCC1CCCC1)C1C[NH2+]CCO1	REAL250005006112	0	41	0.0	-64.16	326.62	1.29	-62.87
O=C([N-]S(=O)(=O)CCC1CCCC1)C1CNCCO1	REAL250005006112	1	40	-1.0	-51.41	323.45	-0.07	-51.48
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006113	0	39	0.0	-41.05	316.25	2.01	-39.04
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CCC2CCCC2)C1	REAL250005006114	0	40	0.0	-65.63	320.19	1.03	-64.60
CCCC(N)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006115	0	41	-1.0	-44.99	332.76	1.09	-43.90
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006115	1	42	0.0	-44.29	333.89	1.39	-42.90
O=C([N-]S(=O)(=O)CCC1CCCC1)C1CSCN1	REAL250005006116	0	37	-1.0	-43.40	314.13	0.44	-42.96
O=C([N-]S(=O)(=O)CCC1CCCC1)C1CSC[NH2+]1	REAL250005006116	1	38	0.0	-40.56	317.42	1.84	-38.72
COCCC(N)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006117	0	42	-1.0	-45.91	344.93	-0.62	-46.53
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006117	1	43	0.0	-46.53	346.06	-0.32	-46.85
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006118	0	39	0.0	-41.39	311.45	1.68	-39.71
CCCCC(N)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006119	0	44	-1.0	-48.32	352.30	1.85	-46.47
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006119	1	45	0.0	-44.32	355.39	2.17	-42.15
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006120	0	39	0.0	-60.80	311.77	0.52	-60.28
CC1(C(=O)[N-]S(=O)(=O)CCC2CCCC2)CC[NH2+]C1	REAL250005006121	0	43	0.0	-55.61	335.10	2.32	-53.29
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006122	0	39	0.0	-42.21	310.62	0.63	-41.58
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006123	0	39	0.0	-42.31	310.63	0.63	-41.68
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006124	0	45	0.0	-41.16	346.63	1.98	-39.18
NC1=CC=C(C(=O)[N-]S(=O)(=O)CCC2CCCC2)C=N1	REAL250005006125	0	38	-1.0	-51.93	321.62	1.82	-50.11
NC1(C(=O)[N-]S(=O)(=O)CCC2CCCC2)CCC1	REAL250005006126	0	39	-1.0	-47.30	315.26	0.85	-46.45
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCC2CCCC2)CCC1	REAL250005006126	1	40	0.0	-51.11	317.18	1.15	-49.96
O=C([N-]S(=O)(=O)CCC1CCCC1)C1COCCN1	REAL250005006127	0	40	-1.0	-47.25	323.42	-0.87	-48.12
CC1(C(=O)[N-]S(=O)(=O)CCC2CCCC2)CCC[NH2+]1	REAL250005006128	0	43	0.0	-46.38	334.99	2.58	-43.80
O=C([N-]S(=O)(=O)CCC1CCCC1)[C@@H]1COCCN1	REAL250005006129	0	40	-1.0	-46.74	322.72	-0.92	-47.66
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006130	0	40	0.0	-61.82	328.18	0.19	-61.63
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006131	0	45	0.0	-62.64	350.33	1.84	-60.80
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006132	0	42	0.0	-64.47	333.85	1.36	-63.11
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006133	0	42	0.0	-58.89	326.44	0.92	-57.97
O=C([N-]S(=O)(=O)CCC1CCCC1)C1(F)CC[NH2+]C1	REAL250005006134	0	40	0.0	-54.83	321.83	1.84	-52.99
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006135	0	38	-1.0	-45.07	310.35	0.28	-44.79
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006135	1	39	0.0	-44.04	311.48	0.59	-43.45
[NH3+]C(CC(=O)[N-]S(=O)(=O)CCC1CCCC1)C1CC1	REAL250005006136	0	43	0.0	-40.16	337.28	2.41	-37.75
COCC(N)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006137	0	39	-1.0	-46.27	323.71	-1.39	-47.66
NC(CC(F)F)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006138	0	38	-1.0	-46.71	321.59	0.54	-46.17
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006139	0	45	0.0	-68.29	340.82	1.76	-66.53
CC1(C(=O)[N-]S(=O)(=O)CCC2CCCC2)C[NH2+]C1	REAL250005006140	0	40	0.0	-54.47	318.23	1.53	-52.94
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006141	0	40	0.0	-65.29	323.59	-0.04	-65.33
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006142	0	38	0.0	-43.12	322.00	2.50	-40.62
C#CCNCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006142	1	37	-1.0	-48.50	319.01	1.14	-47.36
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006143	0	45	0.0	-40.38	355.53	3.45	-36.93
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCC2CCCC2)CCC1	REAL250005006144	0	43	0.0	-48.54	333.09	2.85	-45.69
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006145	0	42	0.0	-39.73	333.13	2.52	-37.21
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006146	0	45	0.0	-39.41	354.63	3.28	-36.13
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006147	0	43	0.0	-37.94	342.21	3.21	-34.73
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006148	0	43	0.0	-64.16	336.01	2.61	-61.55
O=C([N-]S(=O)(=O)CCC1CCCC1)[C@@H]1C[NH2+]CCO1	REAL250005006149	0	41	0.0	-64.20	326.62	1.29	-62.91
O=C([N-]S(=O)(=O)CCC1CCCC1)[C@@H]1CNCCO1	REAL250005006149	1	40	-1.0	-51.30	323.86	-0.04	-51.34
NC1=CC=CC(C(=O)[N-]S(=O)(=O)CCC2CCCC2)=N1	REAL250005006150	0	38	-1.0	-55.96	323.57	1.75	-54.21
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCC2CCCC2)CCC1	REAL250005006151	0	43	0.0	-43.86	336.35	1.77	-42.09
NC(CC1CC1)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006152	0	42	-1.0	-48.60	339.78	1.82	-46.78
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006152	1	43	0.0	-44.18	342.92	2.14	-42.04
NC1=CN=C(C(=O)[N-]S(=O)(=O)CCC2CCCC2)C=N1	REAL250005006153	0	37	-1.0	-54.47	317.38	-0.16	-54.63
O=C([N-]S(=O)(=O)CCC1CCCC1)[C@H]1C[NH2+]CCO1	REAL250005006154	0	41	0.0	-64.10	326.65	1.30	-62.80
O=C([N-]S(=O)(=O)CCC1CCCC1)[C@H]1CNCCO1	REAL250005006154	1	40	-1.0	-51.57	323.46	-0.06	-51.63
NC(C(=O)[N-]S(=O)(=O)CCC1CCCC1)C1CCC1	REAL250005006155	0	42	-1.0	-45.97	337.71	1.52	-44.45
[NH3+]C(C(=O)[N-]S(=O)(=O)CCC1CCCC1)C1CCC1	REAL250005006155	1	43	0.0	-47.24	333.70	1.96	-45.28
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006156	0	42	0.0	-55.86	333.51	2.40	-53.46
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006157	0	42	0.0	-42.44	327.71	2.38	-40.06
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CCC2CCCC2)C1	REAL250005006158	0	40	0.0	-65.76	319.85	1.01	-64.75
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006159	0	42	0.0	-61.89	328.06	1.15	-60.74
NC1=CC=C(C(=O)[N-]S(=O)(=O)CCC2CCCC2)N=C1	REAL250005006160	0	38	-1.0	-57.83	322.52	0.85	-56.98
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006161	0	45	0.0	-66.02	359.12	3.30	-62.72
O=C([N-]S(=O)(=O)CCC1CCCC1)[C@@H]1CSCN1	REAL250005006162	0	37	-1.0	-46.45	315.09	0.50	-45.95
O=C([N-]S(=O)(=O)CCC1CCCC1)[C@@H]1CSC[NH2+]1	REAL250005006162	1	38	0.0	-39.43	317.66	1.88	-37.55
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006163	0	43	0.0	-43.41	331.48	2.65	-40.76
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006164	0	39	-1.0	-48.17	326.13	-3.61	-51.78
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006165	0	41	0.0	-39.45	323.13	-0.79	-40.24
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006166	0	43	0.0	-40.29	343.52	-0.25	-40.54
NC(C(=O)[N-]S(=O)(=O)CCC1CCCC1)C1CC1	REAL250005006167	0	39	-1.0	-48.92	316.76	1.24	-47.68
[NH3+]C(C(=O)[N-]S(=O)(=O)CCC1CCCC1)C1CC1	REAL250005006167	1	40	0.0	-46.91	319.94	1.35	-45.56
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006168	0	42	0.0	-67.27	333.05	1.14	-66.13
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006169	0	39	0.0	-41.56	310.54	1.66	-39.90
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCC2CCCC2)CC1	REAL250005006170	0	40	0.0	-49.59	321.28	2.59	-47.00
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006171	0	44	-1.0	-45.22	353.35	1.84	-43.38
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006171	1	45	0.0	-44.48	354.48	2.14	-42.34
NC1=CC(C(=O)[N-]S(=O)(=O)CCC2CCCC2)=CC=N1	REAL250005006172	0	38	-1.0	-50.56	322.00	1.84	-48.72
CC1(C(N)C(=O)[N-]S(=O)(=O)CCC2CCCC2)CC1	REAL250005006173	0	42	-1.0	-48.72	331.64	1.93	-46.79
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CCC2CCCC2)C1	REAL250005006174	0	43	0.0	-68.62	336.97	1.63	-66.99
O=C([N-]S(=O)(=O)CCC1CCCC1)C1=CC[NH2+]C1	REAL250005006175	0	38	0.0	-66.12	310.68	1.74	-64.38
O=C([N-]S(=O)(=O)CCC1CCCC1)C1=CCC[NH2+]C1	REAL250005006176	0	41	0.0	-65.70	325.87	2.63	-63.07
C=CCC(N)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006177	0	39	-1.0	-47.96	323.57	0.81	-47.15
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006177	1	40	0.0	-41.73	326.70	1.14	-40.59
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006178	0	39	-1.0	-52.60	318.41	-2.88	-55.48
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006179	0	39	-1.0	-52.60	318.41	-2.88	-55.48
O=C([N-]S(=O)(=O)CCC1CCCC1)[C@H]1CCC[NH2+]C1	REAL250005006180	0	43	0.0	-60.85	335.27	2.61	-58.24
[NH3+]CCSCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006181	0	40	0.0	-74.13	338.91	1.21	-72.92
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CCC1CCCC1)C1CC1	REAL250005006182	0	43	0.0	-40.25	336.38	2.38	-37.87
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)CCC1CCCC1)C1CC1	REAL250005006183	0	43	0.0	-40.30	336.87	2.36	-37.94
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006184	0	44	-1.0	-49.92	339.74	1.44	-48.48
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006184	1	45	0.0	-48.13	341.77	1.77	-46.36
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006185	0	43	0.0	-67.00	349.13	0.03	-66.97
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006186	0	43	0.0	-66.78	344.81	1.84	-64.94
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CCC2CCCC2)C1	REAL250005006187	0	43	0.0	-69.47	340.59	1.72	-67.75
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CCC2CCCC2)CCC1	REAL250005006188	0	43	0.0	-53.27	335.79	1.54	-51.73
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006189	0	45	0.0	-63.30	352.30	2.18	-61.12
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CCC2CCCC2)CC1	REAL250005006190	0	43	0.0	-63.87	341.87	2.04	-61.83
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006191	0	42	0.0	-52.71	337.80	2.56	-50.15
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006192	0	42	-1.0	-47.54	341.73	-0.48	-48.02
NC1(C(=O)[N-]S(=O)(=O)CCC2CCCC2)CC=CC1	REAL250005006193	0	40	-1.0	-47.52	324.00	1.33	-46.19
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCC2CCCC2)CC=CC1	REAL250005006193	1	41	0.0	-50.31	327.43	1.59	-48.72
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006194	0	39	0.0	-66.24	322.35	0.68	-65.56
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006195	0	43	0.0	-52.23	350.60	3.12	-49.11
C[C@H](ON)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006196	0	36	-1.0	-49.76	304.07	0.83	-48.93
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006197	0	43	0.0	-60.44	337.32	1.52	-58.92
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CCC3CCCC3)C[C@@H]12	REAL250005006198	0	41	0.0	-67.64	332.11	1.74	-65.90
C[C@@H](ON)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006199	0	36	-1.0	-49.89	303.16	0.79	-49.10
NOCCCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006200	0	39	-1.0	-49.54	325.61	0.67	-48.87
COC[C@H](N)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006201	0	39	-1.0	-44.31	323.32	-1.49	-45.80
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006202	0	45	0.0	-39.78	343.71	2.08	-37.70
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006203	0	45	0.0	-39.91	343.23	2.03	-37.88
CC(C)(ON)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006204	0	39	-1.0	-51.74	319.53	1.57	-50.17
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006205	0	42	0.0	-41.34	329.07	1.43	-39.91
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006206	0	42	0.0	-41.43	329.07	1.43	-40.00
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006207	0	43	0.0	-53.77	336.00	1.58	-52.19
N[C@@H](CF)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006208	0	35	-1.0	-41.93	296.21	-0.40	-42.33
CCOCC(N)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006209	0	42	-1.0	-46.38	345.57	-0.42	-46.80
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006210	0	41	-1.0	-48.55	329.89	1.02	-47.53
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006210	1	42	0.0	-44.43	332.98	1.35	-43.08
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006211	0	42	0.0	-67.49	333.98	1.24	-66.25
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006212	0	43	0.0	-48.23	336.79	2.04	-46.19
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006213	0	37	0.0	-62.80	303.82	0.56	-62.24
CC1(C(=O)[N-]S(=O)(=O)CCC2CCCC2)CC([NH3+])C1	REAL250005006214	0	43	0.0	-65.70	339.04	1.53	-64.17
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CCC3CCCC3)C[C@H]12	REAL250005006215	0	41	0.0	-76.17	330.84	1.76	-74.41
O=C([N-]S(=O)(=O)CCC1CCCC1)C1C=CC[NH2+]C1	REAL250005006216	0	41	0.0	-57.86	326.04	2.44	-55.42
CC1CC(C(=O)[N-]S(=O)(=O)CCC2CCCC2)C[NH2+]1	REAL250005006217	0	43	0.0	-54.18	337.63	2.56	-51.62
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250005006218	0	39	0.0	-51.48	330.52	1.01	-50.47
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250005006219	0	41	0.0	-44.54	322.97	0.99	-43.55
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250005006220	0	38	0.0	-68.02	313.69	0.32	-67.70
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250005006221	0	35	0.0	-47.68	291.76	-0.50	-48.18
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C(C)N	REAL250005006221	1	34	-1.0	-50.79	288.45	-0.83	-51.62
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250005006222	0	41	0.0	-46.11	326.32	1.24	-44.87
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C(N)C(C)C	REAL250005006222	1	40	-1.0	-48.62	323.92	0.61	-48.01
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250005006223	0	41	0.0	-73.45	335.19	1.11	-72.34
CC[C@H](N)C(=O)[N-]S(=O)(=O)N(CC)C1=CC=CC=C1	REAL250005006224	0	37	-1.0	-47.33	317.11	0.23	-47.10
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N(CC)C1=CC=CC=C1	REAL250005006224	1	38	0.0	-46.00	319.29	0.47	-45.53
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C[NH2+]C	REAL250005006225	0	35	0.0	-44.52	292.38	0.85	-43.67
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CC[NH2+]C	REAL250005006226	0	38	0.0	-57.20	313.94	1.40	-55.80
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250005006227	0	38	0.0	-45.11	309.35	0.38	-44.73
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250005006228	0	39	0.0	-56.28	323.52	1.69	-54.59
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250005006229	0	41	0.0	-41.13	331.23	2.21	-38.92
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250005006230	0	39	0.0	-41.08	324.05	2.41	-38.67
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CNC1CC1	REAL250005006230	1	38	-1.0	-50.47	321.34	1.12	-49.35
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250005006231	0	35	0.0	-47.43	300.44	-0.28	-47.71
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@@H](C)N	REAL250005006231	1	34	-1.0	-49.70	297.18	-0.60	-50.30
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250005006232	0	41	0.0	-46.42	334.81	1.45	-44.97
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C	REAL250005006232	1	40	-1.0	-49.96	330.50	1.00	-48.96
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250005006233	0	39	0.0	-44.08	315.53	1.68	-42.40
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250005006234	0	35	0.0	-47.40	300.50	-0.28	-47.68
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@H](C)N	REAL250005006234	1	34	-1.0	-50.10	296.18	-0.54	-50.64
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250005006235	0	41	0.0	-46.20	333.64	1.33	-44.87
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C	REAL250005006235	1	40	-1.0	-46.72	332.53	1.03	-45.69
CC[NH2+]CC(=O)[N-]S(=O)(=O)N(CC)C1=CC=CC=C1	REAL250005006236	0	38	0.0	-43.03	314.06	1.70	-41.33
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250005006237	0	39	0.0	-67.50	327.65	0.88	-66.62
CCCC(N)C(=O)[N-]S(=O)(=O)N(CC)C1=CC=CC=C1	REAL250005006238	0	40	-1.0	-48.09	330.57	0.76	-47.33
CCCC([NH3+])C(=O)[N-]S(=O)(=O)N(CC)C1=CC=CC=C1	REAL250005006238	1	41	0.0	-46.59	331.71	1.06	-45.53
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C(C)[NH2+]C	REAL250005006239	0	38	0.0	-43.43	309.27	1.36	-42.07
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250005006240	0	38	0.0	-63.03	309.59	0.21	-62.82
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250005006241	0	38	0.0	-45.06	309.35	0.38	-44.68
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250005006242	0	38	0.0	-44.84	318.43	0.53	-44.31
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250005006243	0	39	0.0	-52.00	324.48	0.99	-51.01
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1(N)CCC1	REAL250005006243	1	38	-1.0	-49.35	321.95	0.80	-48.55
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250005006244	0	41	0.0	-66.07	331.66	1.05	-65.02
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250005006245	0	41	0.0	-42.31	324.62	1.01	-41.30
CC[C@@H](N)C(=O)[N-]S(=O)(=O)N(CC)C1=CC=CC=C1	REAL250005006246	0	37	-1.0	-46.96	318.06	0.16	-46.80
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N(CC)C1=CC=CC=C1	REAL250005006246	1	38	0.0	-47.01	318.24	0.54	-46.47
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250005006247	0	39	0.0	-57.31	324.92	1.49	-55.82
C#CCNCC(=O)[N-]S(=O)(=O)N(CC)C1=CC=CC=C1	REAL250005006248	0	36	-1.0	-51.27	316.83	0.82	-50.45
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)N(CC)C1=CC=CC=C1	REAL250005006248	1	37	0.0	-44.83	319.81	2.20	-42.63
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)N(CC)C1=CC=CC=C1	REAL250005006249	0	41	0.0	-41.75	330.95	2.19	-39.56
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C(C)C[NH2+]C	REAL250005006250	0	41	0.0	-58.08	331.33	2.08	-56.00
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)N(CC)C1=CC=CC=C1	REAL250005006251	0	41	0.0	-43.04	328.07	2.07	-40.97
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250005006252	0	39	0.0	-67.54	327.64	0.88	-66.66
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1([NH2+]C)CC1	REAL250005006253	0	39	0.0	-49.89	331.09	2.02	-47.87
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1(NC)CC1	REAL250005006253	1	38	-1.0	-49.17	327.94	0.87	-48.30
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@H](C)ON	REAL250005006254	0	35	-1.0	-51.69	309.91	0.85	-50.84
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@@H](C)ON	REAL250005006255	0	35	-1.0	-52.61	310.26	0.80	-51.81
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(CC)C1=CC=CC=C1	REAL250005006256	0	41	0.0	-43.91	336.88	1.33	-42.58
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(CC)C1=CC=CC=C1	REAL250005006257	0	41	0.0	-43.72	327.79	1.18	-42.54
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250005006258	0	36	0.0	-65.86	310.54	0.51	-65.35
[NH3+]CCCC(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250005006259	0	45	0.0	-65.75	352.95	1.95	-63.80
CC(N)C(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250005006260	0	41	-1.0	-48.02	327.41	0.87	-47.15
CC([NH3+])C(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250005006260	1	42	0.0	-45.72	331.02	1.13	-44.59
CC[C@H](N)C(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250005006261	0	44	-1.0	-45.21	348.33	1.64	-43.57
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250005006261	1	45	0.0	-44.15	349.47	1.94	-42.21
NOCC(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250005006262	0	39	-1.0	-50.19	320.24	1.44	-48.75
C[NH2+]CC(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250005006263	0	42	0.0	-42.76	331.64	2.48	-40.28
NC1(C(=O)[N-]S(=O)(=O)CCCC2CCCCC2)CC1	REAL250005006264	0	42	-1.0	-47.12	337.35	1.73	-45.39
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250005006265	0	45	0.0	-55.25	353.20	3.03	-52.22
CC([NH3+])CC(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250005006266	0	45	0.0	-42.36	348.60	1.98	-40.38
C[C@@H](N)C(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250005006267	0	41	-1.0	-48.14	327.42	0.88	-47.26
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250005006267	1	42	0.0	-45.72	331.03	1.13	-44.59
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250005006268	0	45	0.0	-41.69	348.53	3.01	-38.68
C[C@H](N)C(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250005006269	0	41	-1.0	-48.28	327.71	0.81	-47.47
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250005006269	1	42	0.0	-45.72	331.02	1.13	-44.59
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250005006270	0	45	0.0	-41.23	353.32	3.33	-37.90
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250005006271	0	45	0.0	-41.70	348.53	3.00	-38.70
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250005006272	0	45	0.0	-61.07	348.85	1.84	-59.23
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250005006273	0	45	0.0	-42.31	348.61	1.98	-40.33
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250005006274	0	45	0.0	-42.35	348.62	1.98	-40.37
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250005006275	0	44	-1.0	-48.67	346.38	1.61	-47.06
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250005006275	1	45	0.0	-44.18	349.47	1.94	-42.24
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250005006276	0	45	0.0	-41.69	348.52	3.01	-38.68
C[C@H](ON)C(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250005006277	0	42	-1.0	-50.11	341.14	2.15	-47.96
C[C@@H](ON)C(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250005006278	0	42	-1.0	-50.09	341.14	2.14	-47.95
N[C@@H](CF)C(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250005006279	0	41	-1.0	-42.04	334.19	0.95	-41.09
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250005006280	0	43	0.0	-62.92	341.80	1.91	-61.01
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C	REAL250005006281	0	43	-1.0	-49.08	326.95	0.79	-48.29
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250005006281	1	44	0.0	-43.24	330.05	1.11	-42.13
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C	REAL250005006282	0	43	-1.0	-49.12	326.95	0.78	-48.34
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250005006282	1	44	0.0	-43.27	330.05	1.11	-42.16
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006283	0	44	0.0	-41.03	330.49	1.45	-39.58
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250005006284	0	42	0.0	-38.99	315.75	2.10	-36.89
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006285	0	44	0.0	-41.02	330.49	1.45	-39.57
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250005006286	0	45	0.0	-37.12	332.42	2.82	-34.30
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250005006287	0	43	0.0	-72.14	326.82	1.55	-70.59
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1([NH2+]C)CCCC1	REAL250005006288	0	45	0.0	-47.89	329.40	2.68	-45.21
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250005006289	0	43	0.0	-47.75	320.59	2.33	-45.42
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1N	REAL250005006290	0	38	-1.0	-53.07	307.94	0.82	-52.25
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250005006291	0	40	0.0	-48.26	306.07	1.56	-46.70
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250005006292	0	43	0.0	-46.63	321.06	2.14	-44.49
C=CCCC(N)C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006293	0	41	-1.0	-48.84	322.63	0.86	-47.98
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006293	1	42	0.0	-44.62	325.71	1.17	-43.45
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006294	0	47	0.0	-41.03	351.99	2.23	-38.80
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006295	0	47	0.0	-41.06	351.99	2.23	-38.83
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250005006296	0	45	0.0	-59.38	338.81	2.84	-56.54
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250005006297	0	42	0.0	-55.74	311.71	1.63	-54.11
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250005006298	0	43	0.0	-73.07	320.69	2.70	-70.37
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250005006299	0	41	0.0	-67.44	308.57	0.47	-66.97
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(CC)(CC)C[NH3+]	REAL250005006300	0	47	0.0	-49.47	338.74	1.23	-48.24
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250005006301	0	45	0.0	-59.42	332.68	1.97	-57.45
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250005006302	0	39	0.0	-47.56	303.01	0.34	-47.22
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250005006303	0	41	0.0	-60.27	303.28	0.24	-60.03
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250005006304	0	40	0.0	-79.42	310.70	0.90	-78.52
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250005006305	0	42	0.0	-44.70	317.55	1.33	-43.37
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+]	REAL250005006306	0	47	0.0	-44.88	338.12	2.12	-42.76
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(N)CCCC#N	REAL250005006307	0	41	-1.0	-50.40	330.68	0.81	-49.59
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250005006307	1	42	0.0	-50.04	333.72	1.13	-48.91
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250005006308	0	45	0.0	-67.32	331.38	1.46	-65.86
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(CC)CCC[NH2+]1	REAL250005006309	0	45	0.0	-45.33	330.07	3.15	-42.18
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC([NH2+]C)C1	REAL250005006310	0	42	0.0	-59.36	320.77	2.04	-57.32
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250005006311	0	39	0.0	-77.42	315.64	0.24	-77.18
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=COC(CN)=C1	REAL250005006311	1	38	-1.0	-54.36	312.18	-0.17	-54.53
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=C(N)C=NN1C	REAL250005006312	0	38	-1.0	-48.73	302.82	0.31	-48.42
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C[NH3+])OC	REAL250005006313	0	42	0.0	-56.53	319.68	-0.22	-56.75
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250005006314	0	42	0.0	-58.31	321.67	1.05	-57.26
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250005006315	0	43	0.0	-83.47	331.80	1.61	-81.86
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006316	0	45	0.0	-56.04	335.69	2.53	-53.51
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250005006317	0	42	0.0	-70.94	319.88	0.98	-69.96
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250005006318	0	42	0.0	-62.81	319.60	1.86	-60.95
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250005006319	0	43	0.0	-50.79	323.32	-0.95	-51.74
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H](N)COC(C)C	REAL250005006320	0	44	-1.0	-47.17	344.85	-0.45	-47.62
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250005006321	0	42	0.0	-38.71	311.54	1.06	-37.65
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250005006322	0	45	0.0	-67.70	335.09	1.50	-66.20
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250005006323	0	45	0.0	-45.39	324.21	1.48	-43.91
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250005006324	0	45	0.0	-56.82	328.56	1.28	-55.54
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250005006325	0	45	0.0	-68.62	335.94	1.57	-67.05
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CC[NH2+][C@H](C)C1	REAL250005006326	0	45	0.0	-63.04	335.47	2.55	-60.49
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250005006327	0	39	0.0	-56.37	299.79	0.44	-55.93
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250005006328	0	43	0.0	-63.72	322.33	0.44	-63.28
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250005006329	0	40	0.0	-43.29	301.54	1.67	-41.62
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250005006330	0	40	0.0	-46.42	302.65	0.20	-46.22
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006331	0	38	-1.0	-47.23	318.17	0.60	-46.63
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250005006332	0	45	0.0	-52.40	348.48	3.34	-49.06
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=C(CN)OC=N1	REAL250005006333	0	37	-1.0	-55.60	302.78	-3.71	-59.31
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250005006333	1	38	0.0	-55.67	306.24	-3.32	-58.99
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250005006334	0	39	0.0	-57.98	311.25	0.56	-57.42
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250005006335	0	40	0.0	-43.54	300.12	1.58	-41.96
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250005006336	0	45	0.0	-53.16	335.96	2.40	-50.76
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250005006337	0	43	0.0	-34.87	311.58	3.08	-31.79
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250005006338	0	43	0.0	-58.47	314.51	1.96	-56.51
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250005006339	0	43	0.0	-47.09	321.34	2.64	-44.45
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250005006340	0	39	0.0	-40.72	296.25	1.28	-39.44
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250005006341	0	42	0.0	-65.37	314.48	1.86	-63.51
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1	REAL250005006342	0	38	-1.0	-55.07	306.67	1.99	-53.08
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1	REAL250005006343	0	38	-1.0	-55.76	306.55	1.99	-53.77
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250005006344	0	38	0.0	-65.53	294.88	-0.15	-65.68
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250005006345	0	42	0.0	-87.01	332.40	2.15	-84.86
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250005006346	0	42	0.0	-60.51	314.34	1.82	-58.69
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(N)C(C)C	REAL250005006347	0	40	-1.0	-45.23	306.39	0.49	-44.74
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250005006347	1	41	0.0	-43.61	307.51	0.78	-42.83
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(N)CC(C)C	REAL250005006348	0	43	-1.0	-45.80	328.97	0.85	-44.95
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250005006348	1	44	0.0	-44.82	329.09	1.37	-43.45
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250005006349	0	41	0.0	-71.16	316.38	0.64	-70.52
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(N)CC(N)=O	REAL250005006350	0	38	-1.0	-50.18	303.57	-4.33	-54.51
CC[C@H](N)C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006351	0	37	-1.0	-48.80	288.32	-0.48	-49.28
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006351	1	38	0.0	-43.42	291.40	-0.15	-43.57
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1N	REAL250005006352	0	38	-1.0	-50.73	301.96	2.28	-48.45
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H](CC(C)C)[NH2+]C	REAL250005006353	0	47	0.0	-42.88	343.58	2.97	-39.91
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H](N)C1=CC=CC=C1	REAL250005006354	0	41	-1.0	-48.18	326.28	1.75	-46.43
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250005006355	0	47	0.0	-75.63	359.38	2.21	-73.42
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C	REAL250005006356	0	43	-1.0	-49.20	318.93	0.95	-48.25
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(N)CCCC1	REAL250005006357	0	41	-1.0	-51.32	311.28	0.72	-50.60
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250005006357	1	42	0.0	-51.08	315.29	0.93	-50.15
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250005006358	0	42	0.0	-76.74	332.40	2.15	-74.59
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250005006359	0	44	0.0	-73.24	337.88	1.43	-71.81
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(N)=C1	REAL250005006360	0	41	-1.0	-55.69	324.44	2.75	-52.94
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(N)C(C)=C1	REAL250005006361	0	41	-1.0	-56.76	324.33	2.77	-53.99
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=C1	REAL250005006362	0	41	-1.0	-50.96	329.05	2.58	-48.38
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1=CC=CC(N)=C1	REAL250005006363	0	41	-1.0	-50.97	329.06	2.57	-48.40
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250005006364	0	45	0.0	-63.17	332.14	2.54	-60.63
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC[NH2+]C	REAL250005006365	0	38	0.0	-54.78	295.13	0.93	-53.85
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250005006366	0	40	0.0	-41.59	305.58	1.92	-39.67
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)(N)C1CC1	REAL250005006367	0	41	-1.0	-47.62	315.07	1.12	-46.50
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250005006367	1	42	0.0	-48.84	315.96	1.40	-47.44
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250005006368	0	38	0.0	-41.75	290.54	-0.11	-41.86
CCCC(C)(N)C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006369	0	43	-1.0	-50.04	325.99	0.84	-49.20
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006369	1	44	0.0	-47.35	328.08	1.18	-46.17
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250005006370	0	39	0.0	-54.07	295.64	1.07	-53.00
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250005006371	0	39	0.0	-65.52	310.80	-3.09	-68.61
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CNC(=O)CN	REAL250005006371	1	38	-1.0	-46.19	307.50	-3.49	-49.68
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250005006372	0	44	0.0	-62.71	327.88	-0.29	-63.00
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250005006373	0	42	0.0	-40.53	326.93	2.79	-37.74
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250005006374	0	45	0.0	-59.36	328.57	1.32	-58.04
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250005006375	0	42	0.0	-51.42	326.80	2.50	-48.92
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CNC1=CC=CC=C1	REAL250005006376	0	41	-1.0	-46.27	326.85	3.00	-43.27
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250005006377	0	41	0.0	-38.65	312.42	1.73	-36.92
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250005006378	0	44	0.0	-51.46	333.98	2.31	-49.15
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250005006379	0	39	0.0	-38.58	305.24	1.95	-36.63
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250005006380	0	42	0.0	-39.26	314.45	2.13	-37.13
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H](N)CCSC	REAL250005006381	0	41	-1.0	-46.25	335.01	0.77	-45.48
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCSC	REAL250005006381	1	42	0.0	-46.90	336.13	1.08	-45.82
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H](C)[NH2+]C	REAL250005006382	0	38	0.0	-40.99	290.46	0.91	-40.08
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H](N)C(C)C	REAL250005006383	0	40	-1.0	-45.91	305.50	0.15	-45.76
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250005006383	1	41	0.0	-43.61	307.52	0.79	-42.82
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250005006384	0	39	0.0	-40.88	295.56	1.28	-39.60
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H](N)C1=CC=CC=C1	REAL250005006385	0	41	-1.0	-48.15	326.31	1.74	-46.41
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250005006386	0	42	0.0	-39.29	314.46	2.13	-37.16
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H](N)CCSC	REAL250005006387	0	41	-1.0	-49.83	333.05	0.75	-49.08
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCSC	REAL250005006387	1	42	0.0	-46.90	336.14	1.08	-45.82
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C	REAL250005006388	0	40	-1.0	-49.43	303.17	0.13	-49.30
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250005006388	1	41	0.0	-43.62	307.52	0.79	-42.83
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006389	0	43	-1.0	-45.51	324.45	1.14	-44.37
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006389	1	44	0.0	-43.82	325.52	1.42	-42.40
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250005006390	0	40	0.0	-69.99	308.18	1.87	-68.12
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250005006391	0	42	0.0	-38.51	316.00	2.17	-36.34
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250005006392	0	40	0.0	-63.62	306.54	0.55	-63.07
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CNCCO1	REAL250005006392	1	39	-1.0	-51.84	303.37	-0.81	-52.65
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006393	0	38	0.0	-40.56	295.25	1.24	-39.32
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250005006394	0	39	0.0	-65.49	299.70	0.26	-65.23
CCCC(N)C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006395	0	40	-1.0	-45.55	311.77	0.32	-45.23
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006395	1	41	0.0	-43.86	312.90	0.61	-43.25
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CSCN1	REAL250005006396	0	36	-1.0	-43.68	294.05	-0.30	-43.98
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250005006396	1	37	0.0	-39.91	297.34	1.10	-38.81
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(N)CCOC	REAL250005006397	0	41	-1.0	-49.89	321.99	-1.41	-51.30
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C([NH3+])CCOC	REAL250005006397	1	42	0.0	-46.07	325.07	-1.10	-47.17
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)[NH2+]C	REAL250005006398	0	38	0.0	-40.99	290.46	0.92	-40.07
CCCCC(N)C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006399	0	43	-1.0	-48.96	331.31	1.08	-47.88
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006399	1	44	0.0	-43.85	334.40	1.39	-42.46
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1	REAL250005006400	0	41	-1.0	-50.65	326.30	1.75	-48.90
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250005006401	0	45	0.0	-49.74	332.07	2.53	-47.21
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250005006402	0	38	0.0	-60.56	290.78	-0.25	-60.81
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250005006403	0	45	0.0	-53.49	328.19	2.22	-51.27
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250005006404	0	45	0.0	-43.12	328.18	2.45	-40.67
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250005006405	0	42	0.0	-55.25	315.01	1.58	-53.67
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(CC)CC[NH2+]C1	REAL250005006406	0	45	0.0	-49.58	329.60	2.85	-46.73
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250005006407	0	38	0.0	-41.74	290.54	-0.11	-41.85
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250005006408	0	38	0.0	-41.76	290.55	-0.12	-41.88
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250005006409	0	45	0.0	-77.09	335.08	1.51	-75.58
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250005006410	0	45	0.0	-59.30	328.56	1.32	-57.98
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250005006411	0	44	0.0	-40.70	325.65	1.19	-39.51
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(N)N=C1	REAL250005006412	0	37	-1.0	-52.24	301.54	1.07	-51.17
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(N)CCC1	REAL250005006413	0	38	-1.0	-47.52	295.17	0.11	-47.41
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250005006413	1	39	0.0	-50.20	297.12	0.39	-49.81
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1COCCN1	REAL250005006414	0	39	-1.0	-47.65	303.34	-1.60	-49.25
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250005006415	0	42	0.0	-46.18	314.48	2.03	-44.15
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250005006416	0	43	0.0	-39.30	323.51	0.43	-38.87
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1COCCN1	REAL250005006416	1	42	-1.0	-50.70	322.95	-0.67	-51.37
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1COCCN1	REAL250005006417	0	39	-1.0	-47.59	303.33	-1.61	-49.20
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CN=C(N)S1	REAL250005006418	0	34	-1.0	-52.60	292.97	0.14	-52.46
CCC(C)(C)CS(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250005006419	0	39	0.0	-61.75	307.19	-0.59	-62.34
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250005006420	0	44	0.0	-62.37	329.34	1.06	-61.31
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250005006421	0	41	0.0	-64.25	312.86	0.59	-63.66
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250005006422	0	45	0.0	-38.27	326.17	2.62	-35.65
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250005006423	0	41	0.0	-58.57	305.45	0.14	-58.43
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250005006424	0	39	0.0	-80.26	315.33	0.24	-80.02
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(CN)O1	REAL250005006424	1	38	-1.0	-52.61	311.87	-0.16	-52.77
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250005006425	0	43	0.0	-44.27	319.52	2.14	-42.13
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250005006426	0	39	0.0	-54.55	301.75	1.09	-53.46
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250005006427	0	44	0.0	-60.60	327.44	-0.59	-61.19
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006428	0	37	-1.0	-45.35	290.27	-0.46	-45.81
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006428	1	38	0.0	-43.41	291.40	-0.16	-43.57
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250005006429	0	42	0.0	-39.82	316.30	1.63	-38.19
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(N)COC	REAL250005006430	0	38	-1.0	-44.66	303.24	-2.24	-46.90
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250005006431	0	43	0.0	-58.83	326.43	2.22	-56.61
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(N)CC(F)F	REAL250005006432	0	37	-1.0	-44.58	301.72	-0.03	-44.61
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250005006433	0	44	0.0	-68.14	319.83	0.99	-67.15
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250005006434	0	43	0.0	-58.83	328.44	2.43	-56.40
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250005006435	0	39	0.0	-53.94	298.14	0.79	-53.15
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC	REAL250005006436	0	39	0.0	-62.25	305.82	-0.85	-63.10
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006437	0	37	0.0	-42.57	301.00	1.73	-40.84
C#CCNCC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006437	1	36	-1.0	-49.06	298.03	0.36	-48.70
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC(N)=NN1C	REAL250005006438	0	38	-1.0	-48.64	306.86	0.96	-47.68
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=NN(C)C(N)=C1	REAL250005006439	0	38	-1.0	-58.97	310.04	0.43	-58.54
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC(N)=CC=C1C	REAL250005006440	0	41	-1.0	-53.70	322.68	2.61	-51.09
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250005006441	0	46	0.0	-60.91	346.27	0.81	-60.10
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006442	0	46	-1.0	-49.13	345.18	1.45	-47.68
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006442	1	47	0.0	-43.21	348.28	1.76	-41.45
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250005006443	0	44	0.0	-39.92	334.54	2.66	-37.26
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1([NH2+]C)CCC1	REAL250005006444	0	42	0.0	-47.75	313.01	2.10	-45.65
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006445	0	41	0.0	-39.35	312.14	1.75	-37.60
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006446	0	44	0.0	-39.05	333.64	2.51	-36.54
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250005006447	0	42	0.0	-37.26	322.12	2.46	-34.80
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250005006448	0	43	0.0	-68.90	326.42	1.11	-67.79
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C	REAL250005006449	0	45	0.0	-56.48	330.82	2.43	-54.05
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250005006450	0	42	0.0	-63.90	315.90	1.86	-62.04
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250005006451	0	40	0.0	-63.60	306.54	0.56	-63.04
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CNCCO1	REAL250005006451	1	39	-1.0	-51.96	303.35	-0.81	-52.77
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC(N)=N1	REAL250005006452	0	37	-1.0	-56.77	302.58	0.96	-55.81
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250005006453	0	42	0.0	-42.58	314.13	0.94	-41.64
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250005006454	0	43	0.0	-44.66	320.55	0.31	-44.35
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CNCCO1	REAL250005006454	1	42	-1.0	-46.52	317.47	-1.05	-47.57
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(N)CC1CC1	REAL250005006455	0	41	-1.0	-48.92	321.37	1.02	-47.90
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250005006455	1	42	0.0	-43.61	322.84	1.40	-42.21
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250005006456	0	45	0.0	-65.57	338.33	2.63	-62.94
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CN=C(N)C=N1	REAL250005006457	0	36	-1.0	-54.97	297.29	-0.90	-55.87
C=CCCCC(N)C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006458	0	44	-1.0	-48.73	344.12	1.64	-47.09
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006458	1	45	0.0	-44.36	347.21	1.95	-42.41
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250005006459	0	40	0.0	-63.64	306.54	0.55	-63.09
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CNCCO1	REAL250005006459	1	39	-1.0	-51.92	303.36	-0.82	-52.74
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250005006460	0	47	0.0	-39.33	339.04	1.67	-37.66