CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CC2=CC=CO2)=C1	REAL250004721461	0	34	-1.0	-53.08	302.56	3.43	-49.65
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2CCCCO2)=C1	REAL250004721462	0	38	-1.0	-55.25	316.07	3.70	-51.55
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2C)CCC1	REAL250004721463	0	38	-1.0	-55.07	316.81	4.91	-50.16
CCC(C)OCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721464	0	40	-1.0	-54.17	337.41	4.21	-49.96
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2CC2(C)C)=C1	REAL250004721465	0	37	-1.0	-52.55	308.92	4.30	-48.25
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2(C)COC2)=C1	REAL250004721466	0	35	-1.0	-48.61	299.05	1.43	-47.18
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2CCCC2C)=C1	REAL250004721467	0	40	-1.0	-53.09	320.88	4.69	-48.40
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)COC(C)(C)C)=C1	REAL250004721468	0	40	-1.0	-54.38	330.68	3.79	-50.59
C#CCCCCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721469	0	38	-1.0	-50.96	332.07	5.14	-45.82
COCC1(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2C)CC1	REAL250004721470	0	38	-1.0	-56.23	322.88	3.52	-52.71
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2C)OC=N1	REAL250004721471	0	33	-1.0	-52.38	294.52	-0.07	-52.45
C#CCOCCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721472	0	36	-1.0	-49.78	323.11	2.88	-46.90
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2CCC(C)C2)=C1	REAL250004721473	0	40	-1.0	-52.87	325.46	4.81	-48.06
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2)=C1	REAL250004721474	0	32	-1.0	-47.39	289.34	2.73	-44.66
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721475	0	42	-1.0	-53.67	332.38	4.49	-49.18
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2=CCOCC2)=C1	REAL250004721476	0	36	-1.0	-53.91	306.50	2.50	-51.41
CC#CCCCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721477	0	38	-1.0	-53.43	332.40	5.32	-48.11
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2(C)CCOC2)=C1	REAL250004721478	0	38	-1.0	-53.98	314.94	2.18	-51.80
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2C=CCCC2)=C1	REAL250004721479	0	38	-1.0	-52.61	315.41	4.75	-47.86
COC1(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2C)CCC1	REAL250004721480	0	38	-1.0	-52.42	317.74	2.42	-50.00
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721481	0	34	-1.0	-48.74	300.48	-0.00	-48.74
COC(C)CCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721482	0	40	-1.0	-52.23	336.51	2.91	-49.32
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721483	0	42	-1.0	-51.28	334.39	4.79	-46.49
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721484	0	35	-1.0	-52.58	310.58	4.36	-48.22
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CC2(C)CC2)=C1	REAL250004721485	0	37	-1.0	-51.21	312.80	4.34	-46.87
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721486	0	39	-1.0	-50.83	318.24	4.35	-46.48
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=C1	REAL250004721487	0	34	-1.0	-53.51	293.28	3.94	-49.57
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2C)=CO1	REAL250004721488	0	34	-1.0	-56.15	303.65	3.61	-52.54
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CC2=NNC=C2)=C1	REAL250004721489	0	34	-1.0	-58.69	300.87	1.75	-56.94
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2COC(C)C2)=C1	REAL250004721490	0	38	-1.0	-49.18	316.72	2.39	-46.79
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C(F)C(C)C)=C1	REAL250004721491	0	36	-1.0	-51.27	309.06	3.63	-47.64
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CC2=COC=C2)=C1	REAL250004721492	0	34	-1.0	-52.62	302.55	3.26	-49.36
COC(C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C)C(C)C	REAL250004721493	0	40	-1.0	-52.19	327.09	4.25	-47.94
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2(F)CCCC2)=C1	REAL250004721494	0	37	-1.0	-51.36	310.91	4.20	-47.16
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)=C1	REAL250004721495	0	34	-1.0	-53.53	293.28	3.94	-49.59
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721496	0	38	-1.0	-60.21	328.00	3.78	-56.43
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2=CC=NC=N2)=C1	REAL250004721497	0	32	-1.0	-52.65	290.27	2.60	-50.05
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2CCC(F)C2)=C1	REAL250004721498	0	37	-1.0	-54.24	311.87	4.28	-49.96
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2(F)CCC2)=C1	REAL250004721499	0	34	-1.0	-50.72	294.99	3.62	-47.10
CCCCC(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721500	0	42	-1.0	-51.86	343.46	5.16	-46.70
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2=CN=NN2C)=C1	REAL250004721501	0	33	-1.0	-45.67	293.39	1.45	-44.22
COC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721502	0	40	-1.0	-54.11	324.36	3.58	-50.53
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2=NC=CS2)=C1	REAL250004721503	0	30	-1.0	-54.00	285.87	1.63	-52.37
CC(C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C)=C1CC1	REAL250004726461	0	31	-1.0	-45.68	282.88	2.14	-43.54
CCC1=C(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2C)OC=N1	REAL250004726462	0	32	-1.0	-44.31	292.20	-1.84	-46.15
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004726463	0	30	-1.0	-43.52	271.36	1.21	-42.31
CCC(F)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726464	0	29	-1.0	-41.35	266.05	0.63	-40.72
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1(C)CC(C)C1	REAL250004726465	0	36	-1.0	-44.59	298.81	2.09	-42.50
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726466	0	34	-1.0	-51.29	302.74	1.45	-49.84
C#CC1(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2C)CCCC1	REAL250004726467	0	35	-1.0	-44.93	308.02	2.59	-42.34
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1(C)CC(C#N)C1	REAL250004726468	0	34	-1.0	-41.58	301.62	1.69	-39.89
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CC1=CC=NN1C	REAL250004726469	0	33	-1.0	-44.05	298.36	0.32	-43.73
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=C(C)OCC1	REAL250004726470	0	32	-1.0	-44.03	282.75	0.50	-43.53
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726471	0	34	-1.0	-46.75	300.64	3.03	-43.72
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004726472	0	30	-1.0	-43.54	275.76	-3.35	-46.89
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CC1F	REAL250004726473	0	27	-1.0	-39.44	257.14	0.67	-38.77
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CN1N=CN=N1	REAL250004726474	0	28	-1.0	-43.75	270.15	-1.05	-44.80
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726475	0	36	-1.0	-42.17	311.61	2.59	-39.58
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004726476	0	31	-1.0	-44.37	283.64	2.00	-42.37
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004726477	0	33	-1.0	-40.89	297.63	2.18	-38.71
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004726478	0	29	-1.0	-42.13	270.51	-3.58	-45.71
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004726479	0	29	-1.0	-42.16	270.47	-3.57	-45.73
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726480	0	34	-1.0	-45.29	299.44	2.73	-42.56
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CCOC1CC1	REAL250004726481	0	34	-1.0	-40.57	303.98	0.64	-39.93
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@](O)(C#N)C1	REAL250004726482	0	32	-1.0	-41.24	296.15	-2.01	-43.25
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1(C)CC(F)C1	REAL250004726483	0	33	-1.0	-40.37	290.80	1.75	-38.62
CCSC(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726484	0	33	-1.0	-44.56	301.16	1.71	-42.85
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CC(C)C(F)F	REAL250004726485	0	32	-1.0	-40.28	287.56	1.42	-38.86
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004726486	0	30	-1.0	-43.97	269.88	1.28	-42.69
CCN1C=NC(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2C)=N1	REAL250004726487	0	32	-1.0	-55.85	295.78	1.34	-54.51
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C(F)CC(C)C	REAL250004726488	0	35	-1.0	-41.07	304.75	1.91	-39.16
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726489	0	30	-1.0	-40.70	289.42	1.68	-39.02
CCC(CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C)OC	REAL250004726490	0	36	-1.0	-43.24	306.68	1.10	-42.14
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)C	REAL250004726491	0	36	-1.0	-44.25	310.48	2.60	-41.65
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C12CC(C1)CO2	REAL250004726492	0	32	-1.0	-46.59	283.98	-0.28	-46.87
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004726493	0	34	-1.0	-42.87	291.96	2.26	-40.61
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CC1CC(=O)C1	REAL250004726494	0	32	-1.0	-43.17	288.72	0.97	-42.20
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CC1=CN=CN=C1	REAL250004726495	0	31	-1.0	-42.02	287.73	0.81	-41.21
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C(C)(C)CC#N	REAL250004726496	0	33	-1.0	-36.88	295.54	1.21	-35.67
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CC(C)(F)C1	REAL250004726497	0	33	-1.0	-43.60	291.07	1.75	-41.85
CCSCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726498	0	30	-1.0	-43.37	282.61	1.15	-42.22
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CCC(C)O1	REAL250004726499	0	34	-1.0	-46.73	295.38	1.21	-45.52
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1(C#N)CC1(C)C	REAL250004726500	0	34	-1.0	-41.39	303.96	2.02	-39.37
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CC=CCC1	REAL250004726501	0	37	-1.0	-42.61	310.47	3.00	-39.61
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CC=C(C)CC1	REAL250004726502	0	37	-1.0	-42.98	312.92	2.87	-40.11
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004726503	0	34	-1.0	-43.63	291.86	2.52	-41.11
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726504	0	34	-1.0	-44.42	307.94	2.63	-41.79
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004726505	0	34	-1.0	-42.81	295.86	2.31	-40.50
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CCCCCF	REAL250004726506	0	35	-1.0	-43.15	309.17	2.29	-40.86
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CC(=O)CO1	REAL250004726507	0	30	-1.0	-43.83	276.98	-0.53	-44.36
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CC1=CN=NN1C	REAL250004726508	0	32	-1.0	-44.03	294.22	-0.91	-44.94
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004726509	0	31	-1.0	-46.46	283.66	1.90	-44.56
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CC1CC2CC2C1	REAL250004726510	0	37	-1.0	-42.96	311.86	3.22	-39.74
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CCCOC1	REAL250004726511	0	32	-1.0	-44.16	282.78	0.03	-44.13
C=CC1(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2C)CCC1	REAL250004726512	0	34	-1.0	-45.03	293.16	2.41	-42.62
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H](C)C2	REAL250004726513	0	34	-1.0	-45.35	296.62	2.40	-42.95
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1COC(=O)O1	REAL250004726514	0	28	-1.0	-43.47	266.69	0.26	-43.21
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726515	0	30	-1.0	-44.70	270.93	-0.10	-44.80
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004726516	0	34	-1.0	-43.72	292.80	2.32	-41.40
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CC(C)=CC=N1	REAL250004726517	0	32	-1.0	-49.92	292.95	0.98	-48.94
CC1=CC(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2C)=NN1C	REAL250004726518	0	33	-1.0	-53.62	298.81	0.34	-53.28
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CC1CC2(CC2)C1	REAL250004726519	0	37	-1.0	-42.98	318.28	3.28	-39.70
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004726520	0	27	-1.0	-42.02	260.62	0.79	-41.23
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004726521	0	27	-1.0	-42.55	260.09	0.80	-41.75
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](C)C2	REAL250004726522	0	34	-1.0	-45.86	297.92	2.44	-43.42
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1	REAL250004726523	0	30	-1.0	-48.32	276.38	1.16	-47.16
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004726524	0	33	-1.0	-42.05	291.10	1.89	-40.16
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C12CC(C1)OC2	REAL250004726525	0	32	-1.0	-42.20	284.20	-0.42	-42.62
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1[C@H](C)[C@@H]1C	REAL250004726526	0	33	-1.0	-44.76	289.37	1.92	-42.84
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1CCO[C@H]1C	REAL250004726527	0	34	-1.0	-43.04	288.57	-0.19	-43.23
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004726528	0	30	-1.0	-41.74	276.10	1.58	-40.16
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1(C#N)CC(=O)C1	REAL250004726529	0	30	-1.0	-37.62	286.81	0.35	-37.27
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CCC(C)(C)C#N	REAL250004726530	0	36	-1.0	-43.96	314.10	1.89	-42.07
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1(C)C=CCCC1	REAL250004726531	0	37	-1.0	-44.43	308.31	2.66	-41.77
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1	REAL250004726532	0	37	-1.0	-45.58	312.43	3.05	-42.53
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CCC(C)(C)F	REAL250004726533	0	35	-1.0	-42.28	303.62	1.91	-40.37
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CN1C=NC=N1	REAL250004726534	0	29	-1.0	-47.33	273.06	1.68	-45.65
C#CCOCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726535	0	29	-1.0	-46.26	278.44	0.70	-45.56
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726536	0	29	-1.0	-45.27	271.47	1.77	-43.50
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004726537	0	28	-1.0	-41.44	262.99	-3.72	-45.16
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1C2C3CC1CC32	REAL250004726538	0	35	-1.0	-45.24	297.39	2.72	-42.52
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C=CC1CCC1	REAL250004726539	0	34	-1.0	-44.28	300.08	2.53	-41.75
CC1=CC(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2C)=CN1C	REAL250004726540	0	34	-1.0	-52.93	303.97	2.20	-50.73
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2C)O1	REAL250004726541	0	29	-1.0	-43.99	274.74	-2.44	-46.43
CC(=O)NCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2)C=C1	REAL250004726542	0	35	-1.0	-52.89	317.32	0.66	-52.23
CC(=O)[N-]S(=O)(=O)C1=CC=C(CNC(C)=O)C=C1	REAL250004726543	0	31	-1.0	-50.86	286.79	-0.94	-51.80
CC(=O)NCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C)C=C1	REAL250004726544	0	37	-1.0	-51.51	327.65	0.53	-50.98
CCCC(=O)[N-]S(=O)(=O)C1=CC=C(CNC(C)=O)C=C1	REAL250004726545	0	37	-1.0	-51.29	328.58	0.64	-50.65
CCC(=O)[N-]S(=O)(=O)C1=CC=C(CNC(C)=O)C=C1	REAL250004726546	0	34	-1.0	-50.95	306.80	-0.13	-51.08
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2)C=C1OC	REAL250004726547	0	33	-1.0	-50.65	294.16	0.84	-49.81
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC2)C=C1OC	REAL250004726548	0	36	-1.0	-50.64	310.37	1.34	-49.30
COC1=CC=C(S(=O)(=O)[N-]C(=O)C=C(C)C)C=C1OC	REAL250004726549	0	36	-1.0	-51.39	313.07	1.36	-50.03
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2C)C=C1OC	REAL250004726550	0	36	-1.0	-51.25	315.53	1.51	-49.74
COC1=CC=C(S(=O)(=O)[N-]C(C)=O)C=C1OC	REAL250004726551	0	29	-1.0	-48.54	263.33	-0.76	-49.30
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C)C=C1OC	REAL250004726552	0	35	-1.0	-49.32	304.19	0.72	-48.60
CCCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C(OC)=C1	REAL250004726553	0	35	-1.0	-49.00	305.13	0.82	-48.18
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC2)C=C1OC	REAL250004726554	0	36	-1.0	-49.58	314.56	1.59	-47.99
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C(OC)=C1	REAL250004726555	0	36	-1.0	-48.77	317.95	1.38	-47.39
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C(OC)=C1	REAL250004726556	0	36	-1.0	-51.39	318.31	1.42	-49.97
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C(OC)=C1	REAL250004726557	0	36	-1.0	-52.55	314.07	1.42	-51.13
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC2)C=C1OC	REAL250004726558	0	36	-1.0	-51.34	313.83	1.51	-49.83
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=C1OC	REAL250004726559	0	36	-1.0	-51.27	315.54	1.51	-49.76
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)C=C1OC	REAL250004726560	0	36	-1.0	-51.24	315.52	1.51	-49.73
CCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C(OC)=C1	REAL250004726561	0	32	-1.0	-48.77	283.64	0.05	-48.72
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=C1OC	REAL250004726562	0	36	-1.0	-51.27	315.54	1.51	-49.76
COC1=CC=C(OC)C(S(=O)(=O)[N-]C(=O)C2CC2)=C1	REAL250004726563	0	33	-1.0	-59.58	293.16	0.72	-58.86
COC1=CC=C(OC)C(S(=O)(=O)[N-]C(=O)C2CCC2)=C1	REAL250004726564	0	36	-1.0	-59.52	309.36	1.23	-58.29
COC1=CC=C(OC)C(S(=O)(=O)[N-]C(=O)C=C(C)C)=C1	REAL250004726565	0	36	-1.0	-60.35	312.12	1.26	-59.09
COC1=CC=C(OC)C(S(=O)(=O)[N-]C(=O)C2CC2C)=C1	REAL250004726566	0	36	-1.0	-60.23	314.54	1.40	-58.83
COC1=CC=C(OC)C(S(=O)(=O)[N-]C(C)=O)=C1	REAL250004726567	0	29	-1.0	-57.26	262.33	-0.87	-58.13
COC1=CC=C(OC)C(S(=O)(=O)[N-]C(=O)C(C)C)=C1	REAL250004726568	0	35	-1.0	-58.07	303.19	0.61	-57.46
CCCC(=O)[N-]S(=O)(=O)C1=CC(OC)=CC=C1OC	REAL250004726569	0	35	-1.0	-57.72	304.14	0.71	-57.01
COC1=CC=C(OC)C(S(=O)(=O)[N-]C(=O)CC2CC2)=C1	REAL250004726570	0	36	-1.0	-58.40	313.58	1.49	-56.91
C=CCCC(=O)[N-]S(=O)(=O)C1=CC(OC)=CC=C1OC	REAL250004726571	0	36	-1.0	-57.58	316.95	1.26	-56.32
CCC=CC(=O)[N-]S(=O)(=O)C1=CC(OC)=CC=C1OC	REAL250004726572	0	36	-1.0	-60.43	317.31	1.32	-59.11
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC(OC)=CC=C1OC	REAL250004726573	0	36	-1.0	-61.49	313.07	1.31	-60.18
COC1=CC=C(OC)C(S(=O)(=O)[N-]C(=O)C2(C)CC2)=C1	REAL250004726574	0	36	-1.0	-60.22	312.86	1.40	-58.82
COC1=CC=C(OC)C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=C1	REAL250004726575	0	36	-1.0	-60.19	314.54	1.40	-58.79
COC1=CC=C(OC)C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)=C1	REAL250004726576	0	36	-1.0	-60.25	314.51	1.42	-58.83
CCC(=O)[N-]S(=O)(=O)C1=CC(OC)=CC=C1OC	REAL250004726577	0	32	-1.0	-57.39	282.64	-0.05	-57.44
COC1=CC=C(OC)C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=C1	REAL250004726578	0	36	-1.0	-60.19	314.54	1.40	-58.79
CCOC1=CC=C(S(=O)(=O)[N-]C(C)=O)C=C1OCC	REAL250004726579	0	35	-1.0	-48.50	307.04	1.08	-47.42
O=C([N-]S(=O)(=O)C1=CC=CC(Cl)=C1)C1=CC=CN=C1	REAL250004726580	0	27	-1.0	-49.22	274.24	1.99	-47.23
O=C([N-]S(=O)(=O)C1=CC=CC(Cl)=C1)C1=CC=CO1	REAL250004726581	0	25	-1.0	-51.84	261.68	1.66	-50.18
O=C([N-]S(=O)(=O)C1=CC=CC(Cl)=C1)C1CC1	REAL250004726582	0	25	-1.0	-48.80	252.15	2.15	-46.65
O=C([N-]S(=O)(=O)C1=CC=CC(Cl)=C1)C1=CC=CC=C1	REAL250004726583	0	28	-1.0	-52.35	279.29	3.76	-48.59
CC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726584	0	30	-1.0	-46.81	279.85	2.74	-44.07
CCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726585	0	33	-1.0	-47.14	306.12	3.70	-43.44
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC(Cl)=C2)C=CO1	REAL250004726586	0	28	-1.0	-51.03	280.03	2.46	-48.57
O=C(CC1C=CCC1)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726587	0	32	-1.0	-49.33	296.99	3.91	-45.42
O=C([N-]S(=O)(=O)C1=CC=CC(Cl)=C1)C1=COC=C1	REAL250004726588	0	25	-1.0	-51.91	262.00	1.65	-50.26
O=C([N-]S(=O)(=O)C1=CC=CC(Cl)=C1)C1CCC1	REAL250004726589	0	28	-1.0	-48.82	268.34	2.66	-46.16
O=C([N-]S(=O)(=O)C1=CC=CC(Cl)=C1)C1CCCC1	REAL250004726590	0	31	-1.0	-48.47	285.99	3.25	-45.22
CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726591	0	33	-1.0	-45.74	294.82	3.26	-42.48
CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726592	0	28	-1.0	-49.62	276.21	1.71	-47.91
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726593	0	28	-1.0	-49.65	271.12	2.68	-46.97
CC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726594	0	33	-1.0	-47.34	302.19	3.43	-43.91
CN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CC(Cl)=C2)C=N1	REAL250004726595	0	28	-1.0	-50.81	283.67	1.44	-49.37
O=C([N-]S(=O)(=O)C1=CC=CC(Cl)=C1)C1CC=CCC1	REAL250004726596	0	32	-1.0	-48.12	295.62	3.80	-44.32
CN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726597	0	29	-1.0	-52.36	283.33	3.60	-48.76
CSC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726598	0	28	-1.0	-49.29	283.14	2.37	-46.92
COCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726599	0	31	-1.0	-48.74	296.80	1.20	-47.54
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726600	0	31	-1.0	-50.32	296.42	2.42	-47.90
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726601	0	29	-1.0	-56.84	284.64	2.23	-54.61
CC1CC1C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726602	0	28	-1.0	-49.49	273.52	2.82	-46.67
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726603	0	33	-1.0	-46.88	296.13	3.94	-42.94
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC(Cl)=C2)O1	REAL250004726604	0	28	-1.0	-52.43	283.60	2.48	-49.95
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC(Cl)=C2)OC=C1	REAL250004726605	0	28	-1.0	-52.29	279.58	2.34	-49.95
CSCC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726606	0	25	-1.0	-48.25	264.69	1.80	-46.45
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726607	0	30	-1.0	-47.75	280.31	2.67	-45.08
CSCCC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726608	0	28	-1.0	-44.96	286.36	2.61	-42.35
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726609	0	30	-1.0	-48.10	282.06	2.56	-45.54
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726610	0	27	-1.0	-47.36	262.19	2.03	-45.33
CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726611	0	30	-1.0	-47.17	284.63	2.91	-44.26
CCCC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726612	0	27	-1.0	-47.22	263.13	2.13	-45.09
O=C(CC1CC1)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726613	0	28	-1.0	-47.83	272.56	2.91	-44.92
CC(=CC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1)C1CC1	REAL250004726614	0	32	-1.0	-49.36	299.23	4.12	-45.24
O=C(C=C1CCCC1)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726615	0	32	-1.0	-51.05	297.08	3.97	-47.08
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726616	0	28	-1.0	-50.03	274.57	1.47	-48.56
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726617	0	28	-1.0	-50.03	274.57	1.47	-48.56
CC(C)OCC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726618	0	31	-1.0	-49.94	296.48	2.45	-47.49
CCCOCC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726619	0	31	-1.0	-49.55	297.70	2.52	-47.03
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726620	0	31	-1.0	-50.13	291.25	2.14	-47.99
CN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726621	0	28	-1.0	-46.46	278.22	1.91	-44.55
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726622	0	33	-1.0	-48.93	296.29	3.05	-45.88
COC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726623	0	31	-1.0	-49.22	294.44	2.00	-47.22
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726624	0	31	-1.0	-50.38	292.64	3.55	-46.83
O=C([N-]S(=O)(=O)C1=CC=CC(Cl)=C1)C1=COC=N1	REAL250004726625	0	24	-1.0	-52.79	256.52	-1.83	-54.62
COCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726626	0	31	-1.0	-45.45	295.02	1.13	-44.32
C=CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726627	0	29	-1.0	-49.65	289.11	2.29	-47.36
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726628	0	28	-1.0	-46.80	275.94	2.69	-44.11
O=C(CCC1CC1)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726629	0	31	-1.0	-47.23	294.74	3.70	-43.53
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726630	0	33	-1.0	-47.29	296.21	3.23	-44.06
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726631	0	31	-1.0	-51.12	288.08	1.90	-49.22
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726632	0	33	-1.0	-48.08	301.78	3.42	-44.66
O=C([N-]S(=O)(=O)C1=CC=CC(Cl)=C1)C1CC=CC1	REAL250004726633	0	29	-1.0	-47.85	277.12	3.16	-44.69
O=C(CC1CCC1)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726634	0	31	-1.0	-47.99	289.54	3.43	-44.56
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726635	0	28	-1.0	-49.49	276.30	2.73	-46.76
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(Cl)=C2)CC1	REAL250004726636	0	31	-1.0	-50.39	294.69	3.35	-47.04
O=C([N-]S(=O)(=O)C1=CC=CC(Cl)=C1)C1=COCC1	REAL250004726637	0	27	-1.0	-49.83	269.39	1.24	-48.59
CC(C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1)C1CC1	REAL250004726638	0	31	-1.0	-48.40	291.49	3.47	-44.93
CCOCCC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726639	0	31	-1.0	-45.28	297.16	1.41	-43.87
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(Cl)=C2)CCC1	REAL250004726640	0	31	-1.0	-49.76	287.52	3.22	-46.54
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726641	0	31	-1.0	-47.15	297.44	3.48	-43.67
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CN1C=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC(Cl)=C2)=C1	REAL250004726643	0	29	-1.0	-56.92	288.46	3.27	-53.65
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CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726645	0	28	-1.0	-50.76	272.07	2.74	-48.02
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CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC(Cl)=C2)C1	REAL250004726647	0	31	-1.0	-48.61	288.10	3.25	-45.36
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(Cl)=C2)CC1	REAL250004726648	0	28	-1.0	-49.43	271.85	2.82	-46.61
CSC=CC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726649	0	26	-1.0	-48.45	277.28	2.28	-46.17
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726650	0	31	-1.0	-48.68	288.75	3.36	-45.32
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CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC(Cl)=C2)CCC1	REAL250004726652	0	32	-1.0	-51.56	297.90	3.97	-47.59
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726653	0	31	-1.0	-48.73	288.75	3.36	-45.37
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(Cl)=C2)COC1	REAL250004726654	0	29	-1.0	-45.07	278.78	0.48	-44.59
C#CCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726655	0	32	-1.0	-47.14	311.91	4.21	-42.93
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CC#CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726657	0	32	-1.0	-49.55	312.24	4.39	-45.16
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CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726659	0	28	-1.0	-45.34	280.00	-0.94	-46.28
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726660	0	29	-1.0	-48.42	290.41	3.43	-44.99
CC1(CC(=O)[N-]S(=O)(=O)C2=CC=CC(Cl)=C2)CC1	REAL250004726661	0	31	-1.0	-47.37	292.56	3.40	-43.97
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726662	0	33	-1.0	-47.03	298.09	3.40	-43.63
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726663	0	28	-1.0	-49.51	273.54	2.82	-46.69
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC(Cl)=C2)=CO1	REAL250004726664	0	28	-1.0	-51.87	283.93	2.48	-49.39
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CC(C)C(F)C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726666	0	30	-1.0	-47.35	288.90	2.67	-44.68
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CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726672	0	31	-1.0	-50.86	293.05	3.43	-47.43
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CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726674	0	31	-1.0	-49.45	294.94	3.59	-45.86
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CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726676	0	31	-1.0	-49.08	292.80	3.44	-45.64
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CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726679	0	31	-1.0	-48.69	289.45	3.59	-45.10
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CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(Cl)=C2)CC1F	REAL250004726687	0	28	-1.0	-45.10	278.06	2.90	-42.20
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COC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(Cl)=C2)CC1	REAL250004726689	0	29	-1.0	-47.94	282.48	1.33	-46.61
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CCCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726692	0	31	-1.0	-49.33	297.80	3.51	-45.82
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726693	0	28	-1.0	-51.97	280.86	2.34	-49.63
CC(CF)C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726694	0	27	-1.0	-42.77	268.17	2.15	-40.62
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CC1=COC(C(=O)[N-]S(=O)(=O)C2=CC=CC(Cl)=C2)=C1	REAL250004726699	0	28	-1.0	-51.85	283.58	2.35	-49.50
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC(Cl)=C2)NC=N1	REAL250004726700	0	28	-1.0	-49.28	278.38	1.71	-47.57
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CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(Cl)=C2)C=CCC1	REAL250004726705	0	32	-1.0	-49.36	297.03	3.67	-45.69
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(Cl)=C2)CC=CC1	REAL250004726706	0	32	-1.0	-48.45	296.62	3.68	-44.77
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CC(C)(CF)C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726709	0	30	-1.0	-43.00	287.06	2.65	-40.35
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C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726712	0	31	-1.0	-46.81	297.29	3.35	-43.46
CC(C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1)=C1CC1	REAL250004726713	0	29	-1.0	-51.29	286.53	3.69	-47.60
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CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726715	0	27	-1.0	-46.02	269.60	2.18	-43.84
NC(=O)CCC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726716	0	28	-1.0	-48.18	279.31	-1.80	-49.98
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CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726719	0	32	-1.0	-50.83	302.98	4.26	-46.57
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CCC=CC=CC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004726724	0	32	-1.0	-49.80	311.48	4.18	-45.62
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N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC2)C=C1	REAL250004726751	0	32	-1.0	-45.44	289.49	3.12	-42.32
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CS2)C=C1	REAL250004726752	0	26	-1.0	-47.10	274.53	2.56	-44.54
CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726753	0	34	-1.0	-42.81	298.90	3.13	-39.68
CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726754	0	29	-1.0	-46.79	280.29	1.60	-45.19
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726755	0	29	-1.0	-46.19	274.88	2.54	-43.65
CC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726756	0	34	-1.0	-44.33	306.27	3.30	-41.03
CN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)C=N1	REAL250004726757	0	29	-1.0	-47.80	287.75	1.31	-46.49
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC=CCC2)C=C1	REAL250004726758	0	33	-1.0	-45.02	299.73	3.67	-41.35
N#CCSCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726759	0	27	-1.0	-47.39	289.59	2.30	-45.09
CN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726760	0	30	-1.0	-49.28	287.43	3.48	-45.80
COC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726761	0	30	-1.0	-41.17	295.21	-1.66	-42.83
CSC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726762	0	29	-1.0	-46.40	287.32	2.25	-44.15
CCSCCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726763	0	32	-1.0	-42.34	311.91	3.36	-38.98
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COCCO2)C=C1	REAL250004726764	0	31	-1.0	-46.09	290.84	0.63	-45.46
COCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726765	0	32	-1.0	-45.83	300.88	1.08	-44.75
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726766	0	32	-1.0	-47.43	300.51	2.28	-45.15
CCOCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726767	0	35	-1.0	-45.87	322.74	2.04	-43.83
CC(C)OCCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726768	0	35	-1.0	-42.78	321.51	2.02	-40.76
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726769	0	30	-1.0	-53.44	288.69	2.10	-51.34
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)COCC2CC2)C=C1	REAL250004726770	0	33	-1.0	-47.26	311.96	3.17	-44.09
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCCC2)C=C1	REAL250004726771	0	35	-1.0	-44.95	308.91	3.87	-41.08
CC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726772	0	29	-1.0	-46.13	277.60	2.70	-43.43
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726773	0	34	-1.0	-44.25	300.52	3.77	-40.48
CCCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726774	0	37	-1.0	-44.00	331.70	4.35	-39.65
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726775	0	32	-1.0	-51.58	306.50	-0.44	-52.02
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCCO2)C=C1	REAL250004726776	0	33	-1.0	-50.06	301.81	2.31	-47.75
CCOC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726777	0	33	-1.0	-44.22	311.79	1.92	-42.30
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726778	0	32	-1.0	-43.27	304.94	-0.25	-43.52
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)O1	REAL250004726779	0	29	-1.0	-49.08	287.69	2.35	-46.73
C=CCSCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726780	0	30	-1.0	-45.39	303.05	3.12	-42.27
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)OC=C1	REAL250004726781	0	29	-1.0	-48.72	283.65	2.21	-46.51
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726782	0	32	-1.0	-52.96	303.29	1.30	-51.66
CC(C)SCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726783	0	32	-1.0	-45.75	308.51	3.19	-42.56
CSCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726784	0	26	-1.0	-45.23	268.77	1.67	-43.56
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726785	0	31	-1.0	-44.91	284.38	2.54	-42.37
CSCCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726786	0	29	-1.0	-42.12	290.44	2.48	-39.64
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726787	0	31	-1.0	-45.13	286.14	2.44	-42.69
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726788	0	28	-1.0	-44.28	266.26	1.90	-42.38
CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726789	0	31	-1.0	-44.26	288.71	2.79	-41.47
CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726790	0	28	-1.0	-44.09	267.21	2.00	-42.09
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC2)C=C1	REAL250004726791	0	29	-1.0	-44.60	276.66	2.78	-41.82
CCCSCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726792	0	32	-1.0	-45.25	311.74	3.36	-41.89
CC(=CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1)C1CC1	REAL250004726793	0	33	-1.0	-46.19	302.63	3.98	-42.21
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C=C2CCCC2)C=C1	REAL250004726794	0	33	-1.0	-47.75	301.15	3.85	-43.90
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726795	0	29	-1.0	-47.02	278.65	1.33	-45.69
CCOC(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726796	0	35	-1.0	-46.59	321.84	3.11	-43.48
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726797	0	35	-1.0	-45.65	318.39	4.09	-41.56
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726798	0	29	-1.0	-47.02	278.65	1.33	-45.69
CC(CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1)C1CC1	REAL250004726799	0	35	-1.0	-43.94	313.60	4.06	-39.88
CC(C)OCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726800	0	32	-1.0	-47.14	300.56	2.33	-44.81
C=CCCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726801	0	33	-1.0	-46.41	314.60	2.96	-43.45
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CNC(=O)C2)C=C1	REAL250004726802	0	30	-1.0	-42.73	286.24	-1.17	-43.90
CCCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726803	0	32	-1.0	-46.77	301.78	2.40	-44.37
COCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726804	0	35	-1.0	-43.85	322.38	1.86	-41.99
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726805	0	32	-1.0	-45.94	299.99	2.15	-43.79
CN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726806	0	29	-1.0	-43.74	282.27	1.78	-41.96
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726807	0	34	-1.0	-45.91	300.37	2.92	-42.99
COC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726808	0	32	-1.0	-46.18	298.52	1.86	-44.32
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726809	0	37	-1.0	-43.83	323.66	4.03	-39.80
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCOC2)C=C1	REAL250004726810	0	33	-1.0	-43.50	298.91	1.39	-42.11
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CSC=N2)C=C1	REAL250004726811	0	25	-1.0	-50.73	269.05	0.43	-50.30
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726812	0	32	-1.0	-47.27	296.12	3.36	-43.91
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)N=CO1	REAL250004726813	0	28	-1.0	-49.47	280.17	-1.11	-50.58
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)CCCC1	REAL250004726814	0	35	-1.0	-46.62	308.10	3.63	-42.99
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC=N2)C=C1	REAL250004726815	0	25	-1.0	-49.47	260.60	-1.96	-51.43
COCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726816	0	32	-1.0	-42.61	299.09	1.00	-41.61
C=CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726817	0	30	-1.0	-47.00	293.19	2.17	-44.83
CCCCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726818	0	35	-1.0	-46.62	323.28	3.18	-43.44
CSCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726819	0	32	-1.0	-42.54	308.85	3.04	-39.50
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726820	0	29	-1.0	-43.71	280.02	2.57	-41.14
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CC2)C=C1	REAL250004726821	0	32	-1.0	-44.27	298.82	3.57	-40.70
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726822	0	34	-1.0	-44.23	300.28	3.10	-41.13
CC(C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1)C(C)(C)C	REAL250004726823	0	37	-1.0	-43.44	312.18	3.47	-39.97
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726824	0	32	-1.0	-48.34	292.16	1.78	-46.56
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726825	0	34	-1.0	-44.95	305.89	3.30	-41.65
CC(C)(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726826	0	37	-1.0	-44.50	322.44	3.69	-40.81
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC=CC2)C=C1	REAL250004726827	0	30	-1.0	-44.98	281.25	3.02	-41.96
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCOC2)C=C1	REAL250004726828	0	33	-1.0	-44.41	299.93	1.29	-43.12
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC2)C=C1	REAL250004726829	0	32	-1.0	-44.97	293.61	3.31	-41.66
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726830	0	37	-1.0	-42.78	313.13	3.61	-39.17
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726831	0	29	-1.0	-46.31	280.39	2.61	-43.70
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)CC1	REAL250004726832	0	32	-1.0	-47.29	298.67	3.21	-44.08
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CCC2)C=C1	REAL250004726833	0	35	-1.0	-44.42	315.44	4.09	-40.33
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COCC2)C=C1	REAL250004726834	0	28	-1.0	-46.54	273.47	1.11	-45.43
CC(C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1)C1CC1	REAL250004726835	0	32	-1.0	-44.58	296.20	3.36	-41.22
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)CCC1	REAL250004726836	0	35	-1.0	-47.39	309.46	3.54	-43.85
CCOCCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726837	0	32	-1.0	-42.51	301.24	1.28	-41.23
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)CCC1	REAL250004726838	0	32	-1.0	-46.53	291.08	3.04	-43.49
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726839	0	32	-1.0	-44.17	301.52	3.35	-40.82
CCCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)CC1	REAL250004726840	0	35	-1.0	-47.63	320.11	3.97	-43.66
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCCC2)C=C1	REAL250004726841	0	30	-1.0	-48.06	283.76	3.12	-44.94
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)=C1	REAL250004726842	0	30	-1.0	-53.43	292.52	3.14	-50.29
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C=C2CCC2)C=C1	REAL250004726843	0	30	-1.0	-47.82	284.89	3.24	-44.58
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)CCCO1	REAL250004726844	0	33	-1.0	-47.96	300.43	1.39	-46.57
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)COC1	REAL250004726845	0	33	-1.0	-46.68	300.93	1.15	-45.53
COCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726846	0	35	-1.0	-45.09	316.88	1.72	-43.37
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726847	0	35	-1.0	-46.49	309.90	3.83	-42.66
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726848	0	29	-1.0	-47.32	276.14	2.61	-44.71
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CCC3)C=C1	REAL250004726849	0	33	-1.0	-46.81	303.54	3.97	-42.84
CCC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726850	0	37	-1.0	-44.56	316.30	3.78	-40.78
CCC(=CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1)CC	REAL250004726851	0	35	-1.0	-45.53	315.48	4.04	-41.49
CC(C)C1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)CC1	REAL250004726852	0	35	-1.0	-47.71	311.57	3.59	-44.12
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCSC2)C=C1	REAL250004726853	0	30	-1.0	-41.04	289.62	2.82	-38.22
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)C1	REAL250004726854	0	32	-1.0	-45.54	292.19	3.12	-42.42
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)CC1	REAL250004726855	0	29	-1.0	-46.09	275.94	2.69	-43.40
CSC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726856	0	27	-1.0	-45.33	281.37	2.15	-43.18
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726857	0	32	-1.0	-45.56	292.84	3.24	-42.32
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726858	0	35	-1.0	-43.11	317.74	1.63	-41.48
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CC=CO2)C=C1	REAL250004726859	0	29	-1.0	-46.52	286.47	2.36	-44.16
CSC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726860	0	32	-1.0	-46.48	306.27	3.06	-43.42
CCC(SC)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726861	0	32	-1.0	-43.38	308.95	3.00	-40.38
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCCO2)C=C1	REAL250004726862	0	33	-1.0	-48.47	299.96	2.62	-45.85
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)CCC1	REAL250004726863	0	33	-1.0	-47.51	300.01	3.80	-43.71
CCC(C)OCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726864	0	35	-1.0	-47.39	321.33	3.14	-44.25
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726865	0	32	-1.0	-45.61	292.83	3.24	-42.37
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)COC1	REAL250004726866	0	30	-1.0	-42.35	282.96	0.37	-41.98
CC1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726867	0	35	-1.0	-46.01	304.79	3.63	-42.38
CC(C)(C)OCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726868	0	35	-1.0	-47.63	314.59	2.73	-44.90
C#CCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726869	0	33	-1.0	-44.20	315.98	4.09	-40.11
COCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)CC1	REAL250004726870	0	33	-1.0	-49.24	306.78	2.45	-46.79
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)OC=N1	REAL250004726871	0	28	-1.0	-45.87	278.43	-1.16	-47.03
C#CCOCCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726872	0	31	-1.0	-43.42	307.02	1.82	-41.60
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)C1	REAL250004726873	0	35	-1.0	-45.80	309.39	3.74	-42.06
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2)C=C1	REAL250004726874	0	27	-1.0	-41.33	273.25	1.65	-39.68
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726875	0	37	-1.0	-46.59	316.30	3.40	-43.19
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCOCC2)C=C1	REAL250004726876	0	31	-1.0	-46.95	290.42	1.44	-45.51
CC#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726877	0	33	-1.0	-46.67	316.32	4.26	-42.41
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)CCOC1	REAL250004726878	0	33	-1.0	-42.99	299.24	1.03	-41.96
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C=CCCC2)C=C1	REAL250004726879	0	33	-1.0	-45.68	299.33	3.69	-41.99
COC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)CCC1	REAL250004726880	0	33	-1.0	-45.50	300.32	1.48	-44.02
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726881	0	29	-1.0	-42.62	284.39	-1.08	-43.70
COC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726882	0	35	-1.0	-45.44	320.42	1.85	-43.59
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726883	0	37	-1.0	-44.32	318.29	3.73	-40.59
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726884	0	30	-1.0	-45.74	294.49	3.31	-42.43
CC1(CC(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)CC1	REAL250004726885	0	32	-1.0	-44.41	296.64	3.28	-41.13
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726886	0	34	-1.0	-43.98	302.16	3.27	-40.71
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726887	0	29	-1.0	-46.20	277.61	2.70	-43.50
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)=CO1	REAL250004726888	0	29	-1.0	-48.91	287.99	2.35	-46.56
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=NNC=C2)C=C1	REAL250004726889	0	29	-1.0	-51.87	284.80	0.68	-51.19
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)CO1	REAL250004726890	0	33	-1.0	-42.73	300.63	1.33	-41.40
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726891	0	31	-1.0	-44.71	292.98	2.54	-42.17
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=COC=C2)C=C1	REAL250004726892	0	29	-1.0	-45.90	286.46	2.18	-43.72
COC(C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1)C(C)C	REAL250004726893	0	35	-1.0	-46.96	312.13	3.06	-43.90
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CCCC2)C=C1	REAL250004726894	0	32	-1.0	-44.81	294.92	3.13	-41.68
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726895	0	29	-1.0	-46.14	277.60	2.70	-43.44
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726896	0	33	-1.0	-52.97	311.80	2.70	-50.27
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=NC=N2)C=C1	REAL250004726897	0	27	-1.0	-45.90	274.18	1.55	-44.35
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(F)C2)C=C1	REAL250004726898	0	32	-1.0	-45.34	295.25	3.19	-42.15
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CCC2)C=C1	REAL250004726899	0	29	-1.0	-44.13	278.87	2.56	-41.57
CCCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726900	0	37	-1.0	-44.85	327.38	4.08	-40.77
CN1N=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726901	0	28	-1.0	-40.30	277.29	0.38	-39.92
COC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726902	0	35	-1.0	-47.32	308.26	2.51	-44.81
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NC=CS2)C=C1	REAL250004726903	0	25	-1.0	-47.17	269.79	0.57	-46.60
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726904	0	32	-1.0	-37.02	298.19	2.74	-34.28
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726905	0	35	-1.0	-44.57	309.17	1.52	-43.05
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(F)F)C=C1	REAL250004726906	0	28	-1.0	-43.45	279.87	2.28	-41.17
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726907	0	32	-1.0	-47.67	297.13	3.30	-44.37
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2OCCO2)C=C1	REAL250004726908	0	31	-1.0	-47.13	292.84	0.74	-46.39
COC(C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1)C1CC1	REAL250004726909	0	33	-1.0	-46.46	307.98	3.08	-43.38
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCOC2)C=C1	REAL250004726910	0	33	-1.0	-44.48	300.08	1.29	-43.19
CSC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)CC1	REAL250004726911	0	30	-1.0	-45.55	300.75	3.09	-42.46
CCC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726912	0	37	-1.0	-44.30	324.50	3.96	-40.34
CC1(C)CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)C1	REAL250004726913	0	35	-1.0	-45.85	312.73	3.63	-42.22
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)COC(F)F)C=C1	REAL250004726914	0	26	-1.0	-44.92	270.03	0.98	-43.94
CN1N=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)=N1	REAL250004726915	0	28	-1.0	-47.12	282.09	-0.34	-47.46
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726916	0	32	-1.0	-46.33	299.01	3.46	-42.87
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2(F)F)C=C1	REAL250004726917	0	26	-1.0	-43.86	269.23	2.17	-41.69
CC(C)CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726918	0	37	-1.0	-44.31	327.77	4.07	-40.24
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NSC=C2)C=C1	REAL250004726919	0	25	-1.0	-49.08	268.34	0.98	-48.10
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726920	0	31	-1.0	-49.34	306.29	2.82	-46.52
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726921	0	32	-1.0	-45.85	296.88	3.31	-42.54
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726922	0	32	-1.0	-44.95	294.90	2.83	-42.12
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CSC2CC2)C=C1	REAL250004726923	0	30	-1.0	-45.50	300.82	3.37	-42.13
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)C=C1	REAL250004726924	0	33	-1.0	-46.51	309.91	4.27	-42.24
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726925	0	35	-1.0	-45.43	315.30	3.53	-41.90
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726926	0	32	-1.0	-46.32	299.01	3.46	-42.86
N#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004726927	0	29	-1.0	-47.86	288.06	2.52	-45.34
CCC1OCCC1C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727461	0	38	-1.0	-50.07	322.69	2.35	-47.72
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC(=O)N2C)=C1	REAL250004727462	0	35	-1.0	-52.49	310.69	1.87	-50.62
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C2)=C1	REAL250004727463	0	37	-1.0	-52.86	313.33	3.90	-48.96
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2)=CS1	REAL250004727464	0	31	-1.0	-55.76	296.97	3.57	-52.19
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2)=C1C	REAL250004727465	0	34	-1.0	-56.45	305.62	3.16	-53.29
CC1=CC=CC(S(=O)(=O)[N-]C(=O)COC(F)F)=C1	REAL250004727466	0	28	-1.0	-51.29	270.63	1.25	-50.04
COCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)CCC1	REAL250004727467	0	38	-1.0	-56.40	322.86	2.94	-53.46
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=NN(C)N=C2)=C1	REAL250004727468	0	30	-1.0	-54.02	282.69	-0.07	-54.09
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1	REAL250004727469	0	34	-1.0	-57.16	310.54	3.23	-53.93
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)CC=CCC2)=C1	REAL250004727470	0	38	-1.0	-52.22	316.70	4.30	-47.92
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2)C=CS1	REAL250004727471	0	31	-1.0	-54.44	293.25	3.55	-50.89
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CCC3CC32)=C1	REAL250004727472	0	38	-1.0	-51.59	317.92	4.83	-46.76
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727473	0	34	-1.0	-53.30	299.62	3.74	-49.56
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC2(F)F)=C1	REAL250004727474	0	28	-1.0	-50.57	269.82	2.45	-48.12
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)(C)C2CCC2)=C1	REAL250004727475	0	40	-1.0	-53.75	325.37	4.40	-49.35
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CSC(F)F)=C1	REAL250004727476	0	28	-1.0	-49.79	282.52	2.35	-47.44
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CC(C)C)=C1	REAL250004727477	0	40	-1.0	-53.42	340.37	5.06	-48.36
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727478	0	36	-1.0	-50.18	314.32	2.12	-48.06
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCCC(C)C)=C1	REAL250004727479	0	39	-1.0	-51.03	328.37	4.35	-46.68
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=NSC=C2)=C1	REAL250004727480	0	27	-1.0	-56.70	268.94	1.25	-55.45
CCC1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727481	0	40	-1.0	-54.08	330.23	4.71	-49.37
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727482	0	33	-1.0	-55.86	306.88	3.11	-52.75
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727483	0	34	-1.0	-53.00	297.47	3.59	-49.41
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C=CC2CCOC2)=C1	REAL250004727484	0	36	-1.0	-54.15	315.99	2.20	-51.95
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)CCCC2C)=C1	REAL250004727485	0	40	-1.0	-53.70	323.12	4.75	-48.95
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727486	0	34	-1.0	-51.56	295.50	3.11	-48.45
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CSC2CC2)=C1	REAL250004727487	0	32	-1.0	-52.14	301.42	3.66	-48.48
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)=C1	REAL250004727488	0	35	-1.0	-53.59	310.50	4.54	-49.05
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)=N1	REAL250004727489	0	33	-1.0	-54.20	304.50	0.77	-53.43
CNC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727490	0	36	-1.0	-58.18	321.97	-1.52	-59.70
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727491	0	37	-1.0	-52.36	315.90	3.80	-48.56
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727492	0	34	-1.0	-52.56	294.13	3.74	-48.82
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)C(C)(F)F)=C1	REAL250004727493	0	33	-1.0	-56.59	294.39	2.96	-53.63
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727494	0	33	-1.0	-45.77	299.70	1.51	-44.26
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCCC#N)=C1	REAL250004727495	0	31	-1.0	-54.27	288.64	2.80	-51.47
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(F)=C2CCCC2)=C1	REAL250004727496	0	35	-1.0	-52.59	307.78	4.19	-48.40
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2(C#N)CC2)=C1	REAL250004727497	0	32	-1.0	-59.15	294.28	3.14	-56.01
CC1=CSC(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2)=C1	REAL250004727498	0	31	-1.0	-54.49	296.77	3.50	-50.99
CCCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727499	0	37	-1.0	-53.99	317.43	3.05	-50.94
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2)=C1	REAL250004727500	0	31	-1.0	-62.82	287.81	1.56	-61.26
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=C(F)C=CS2)=C1	REAL250004727501	0	28	-1.0	-58.23	280.23	2.89	-55.34
COCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727502	0	40	-1.0	-51.75	333.75	2.46	-49.29
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727503	0	37	-1.0	-53.17	321.10	4.51	-48.66
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CN=CS2)=C1	REAL250004727504	0	27	-1.0	-52.23	270.09	0.97	-51.26
COC(C)(C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1)C1CC1	REAL250004727505	0	38	-1.0	-51.02	318.42	3.31	-47.71
CC1=NC(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2)=C(C)O1	REAL250004727506	0	33	-1.0	-57.39	301.17	-0.12	-57.51
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCCC2CC2)=C1	REAL250004727507	0	37	-1.0	-51.00	320.94	4.63	-46.37
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC(C)(C)C2CC2)=C1	REAL250004727508	0	40	-1.0	-49.47	323.20	4.66	-44.81
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(F)CCCCC2)=C1	REAL250004727509	0	37	-1.0	-51.73	313.26	4.01	-47.72
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCCSC2)=C1	REAL250004727510	0	35	-1.0	-49.58	308.27	3.78	-45.80
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CC2C)=C1	REAL250004727511	0	34	-1.0	-51.62	298.62	3.73	-47.89
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CN(C)N=N2)=C1	REAL250004727512	0	30	-1.0	-56.95	283.30	0.08	-56.87
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CN=CN2C)=C1	REAL250004727513	0	31	-1.0	-53.84	283.09	3.42	-50.42
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727514	0	35	-1.0	-50.81	310.20	3.80	-47.01
COCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727515	0	40	-1.0	-54.39	334.64	2.27	-52.12
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(F)CCOC2)=C1	REAL250004727516	0	32	-1.0	-49.61	286.50	0.82	-48.79
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(CCF)CC2)=C1	REAL250004727517	0	34	-1.0	-51.22	305.80	3.62	-47.60
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)(C)C2CC2)=C1	REAL250004727518	0	37	-1.0	-53.20	310.27	3.97	-49.23
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2(C)CCCC2)=C1	REAL250004727519	0	40	-1.0	-50.87	324.01	4.61	-46.26
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCCCCC#N)=C1	REAL250004727520	0	37	-1.0	-55.97	331.65	4.36	-51.61
CCOC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)C1	REAL250004727521	0	38	-1.0	-55.00	328.33	2.74	-52.26
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CCC(C)CC2)=C1	REAL250004727522	0	38	-1.0	-54.83	320.53	4.74	-50.09
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC=C(C)N=N2)=C1	REAL250004727523	0	32	-1.0	-57.49	296.46	1.52	-55.97
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)=C1	REAL250004727524	0	36	-1.0	-56.86	304.41	1.96	-54.90
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCCCC(C)C)=C1	REAL250004727525	0	42	-1.0	-50.76	349.87	5.13	-45.63
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)CCCCO2)=C1	REAL250004727526	0	38	-1.0	-52.53	313.99	2.42	-50.11
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)C2CCC2)=C1	REAL250004727527	0	37	-1.0	-52.18	313.17	4.16	-48.02
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727528	0	40	-1.0	-54.64	332.00	3.65	-50.99
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1	REAL250004727529	0	34	-1.0	-63.21	306.25	2.24	-60.97
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727530	0	42	-1.0	-52.60	341.19	4.78	-47.82
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2)N(C)N=C1	REAL250004727531	0	34	-1.0	-50.24	301.26	2.75	-47.49
COCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727532	0	40	-1.0	-50.03	331.10	2.61	-47.42
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC(F)CC2)=C1	REAL250004727533	0	37	-1.0	-55.41	313.27	4.09	-51.32
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])=C1	REAL250004727534	0	30	-1.0	-46.61	285.78	2.65	-43.96
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC3C=CC2C3)=C1	REAL250004727535	0	36	-1.0	-53.57	303.05	4.27	-49.30
COC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727536	0	40	-1.0	-53.01	339.08	3.73	-49.28
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC3CC3C2)=C1	REAL250004727537	0	38	-1.0	-52.31	315.63	4.70	-47.61
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC23CC3)=C1	REAL250004727538	0	32	-1.0	-53.67	289.27	3.77	-49.90
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)CC2(F)F)=C1	REAL250004727539	0	31	-1.0	-51.41	287.44	3.16	-48.25
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(F)=C2CCC2)=C1	REAL250004727540	0	32	-1.0	-53.09	291.78	3.59	-49.50
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCCCC2C)=C1	REAL250004727541	0	40	-1.0	-52.06	324.63	4.62	-47.44
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCCC(F)C2)=C1	REAL250004727542	0	37	-1.0	-52.08	313.27	4.09	-47.99
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)CC2F)=C1	REAL250004727543	0	31	-1.0	-57.15	281.23	3.07	-54.08
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727544	0	37	-1.0	-51.29	311.93	3.66	-47.63
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC3(CCC3)C2)=C1	REAL250004727545	0	38	-1.0	-52.84	321.91	4.65	-48.19
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)=N1	REAL250004727546	0	34	-1.0	-63.14	309.10	2.42	-60.72
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(F)CC2)=C1	REAL250004727547	0	28	-1.0	-50.84	263.51	2.35	-48.49
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C=CC2CCCC2)=C1	REAL250004727548	0	38	-1.0	-53.69	325.23	4.79	-48.90
COC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)CC1	REAL250004727549	0	32	-1.0	-51.51	287.16	1.47	-50.04
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC(=O)C2)=C1	REAL250004727550	0	33	-1.0	-49.12	293.34	2.50	-46.62
COCC1(CC(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)CC1	REAL250004727551	0	38	-1.0	-52.05	330.01	2.62	-49.43
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2=NN(C)C=C2)=C1	REAL250004727552	0	34	-1.0	-61.03	308.35	2.26	-58.77
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(CF)CCC2)=C1	REAL250004727553	0	34	-1.0	-56.08	296.89	3.71	-52.37
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)O1	REAL250004727554	0	32	-1.0	-53.05	299.35	2.27	-50.78
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCCCC#N)=C1	REAL250004727555	0	34	-1.0	-51.48	310.16	3.58	-47.90
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(CF)CC2)=C1	REAL250004727556	0	31	-1.0	-56.24	280.71	3.37	-52.87
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H](C)CC2)=C1	REAL250004727557	0	40	-1.0	-52.40	329.32	4.67	-47.73
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2CCC2)=C1	REAL250004727558	0	38	-1.0	-54.10	326.49	5.04	-49.06
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC3)=C1	REAL250004727559	0	33	-1.0	-50.77	293.13	1.54	-49.23
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727560	0	39	-1.0	-53.00	322.46	3.96	-49.04
CC(=CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1)C(C)(C)C	REAL250004727561	0	40	-1.0	-53.70	330.31	4.47	-49.23
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC3CC3C2)=C1	REAL250004727562	0	35	-1.0	-52.02	298.74	4.05	-47.97
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCCC3CC32)=C1	REAL250004727563	0	38	-1.0	-52.90	315.56	4.62	-48.28
CC1=C(CC(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2)OC=C1	REAL250004727564	0	34	-1.0	-53.79	307.62	3.27	-50.52
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC2(C)C)=C1	REAL250004727565	0	37	-1.0	-53.93	309.74	3.76	-50.17
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727566	0	38	-1.0	-56.22	316.74	3.78	-52.44
CC1=CC=CC(S(=O)(=O)[N-]C(=O)COCC(F)F)=C1	REAL250004727567	0	31	-1.0	-58.71	293.90	2.17	-56.54
CCCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727568	0	34	-1.0	-53.19	302.48	3.66	-49.53
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2F)=C1	REAL250004727569	0	30	-1.0	-62.99	284.34	2.09	-60.90
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1	REAL250004727570	0	31	-1.0	-55.49	285.55	2.49	-53.00
COCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727571	0	35	-1.0	-51.68	309.74	1.06	-50.62
CCCC(OCC)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727572	0	40	-1.0	-53.50	343.73	4.16	-49.34
COC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)C1	REAL250004727573	0	35	-1.0	-54.91	306.49	1.76	-53.15
CCOC(C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1)C1CC1	REAL250004727574	0	38	-1.0	-55.05	328.61	4.12	-50.93
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)CF)=C1	REAL250004727575	0	30	-1.0	-46.11	272.85	2.30	-43.81
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2=CSC=N2)=C1	REAL250004727576	0	30	-1.0	-56.31	289.82	1.67	-54.64
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2COC(=O)N2)=C1	REAL250004727577	0	30	-1.0	-49.45	278.71	-1.88	-51.33
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1	REAL250004727578	0	34	-1.0	-51.20	307.18	4.04	-47.16
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1	REAL250004727578	1	35	0.0	-46.25	310.61	4.55	-41.70
CCOC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)CCC1	REAL250004727579	0	38	-1.0	-53.65	323.72	2.64	-51.01
COC(C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1)C1CCC1	REAL250004727580	0	38	-1.0	-55.25	321.14	3.55	-51.70
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3COC[C@@H]32)=C1	REAL250004727581	0	33	-1.0	-51.68	292.83	1.64	-50.04
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)=C1	REAL250004727582	0	35	-1.0	-52.53	300.76	4.13	-48.40
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)=C1	REAL250004727583	0	35	-1.0	-52.40	305.40	4.19	-48.21
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1	REAL250004727584	0	34	-1.0	-54.80	308.29	2.41	-52.39
CCOC(C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1)C(C)C	REAL250004727585	0	40	-1.0	-54.01	334.56	4.29	-49.72
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H](NC=O)C(C)C)=C1	REAL250004727586	0	37	-1.0	-49.65	314.87	0.76	-48.89
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1	REAL250004727587	0	30	-1.0	-48.66	280.43	1.86	-46.80
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727588	0	33	-1.0	-49.05	301.91	2.59	-46.46
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727589	0	37	-1.0	-49.09	319.20	0.65	-48.44
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)O2)=C1	REAL250004727590	0	31	-1.0	-57.15	284.65	2.80	-54.35
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2COC(=O)N2C)=C1	REAL250004727591	0	33	-1.0	-49.28	297.68	0.78	-48.50
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C23CC2CCCC3)=C1	REAL250004727592	0	38	-1.0	-55.40	315.89	4.63	-50.77
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727593	0	37	-1.0	-55.28	314.61	2.97	-52.31
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC(C3CC3)C2)=C1	REAL250004727594	0	38	-1.0	-52.96	326.25	5.00	-47.96
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2C(C)C2C2CC2)=C1	REAL250004727595	0	38	-1.0	-53.05	324.05	5.09	-47.96
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCCC23CC3)=C1	REAL250004727596	0	38	-1.0	-54.71	319.95	4.57	-50.14
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727597	0	37	-1.0	-49.37	318.03	3.25	-46.12
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC=CN=N2)=C1	REAL250004727598	0	29	-1.0	-57.27	274.82	0.91	-56.36
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC(C)OC2C)=C1	REAL250004727599	0	38	-1.0	-49.72	323.55	2.40	-47.32
COCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727600	0	32	-1.0	-54.13	293.25	1.16	-52.97
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=COC(C#N)=C2)=C1	REAL250004727601	0	29	-1.0	-47.31	287.49	2.32	-44.99
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1	REAL250004727602	0	30	-1.0	-57.95	279.67	1.71	-56.24
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC2C2CC2C)=C1	REAL250004727603	0	38	-1.0	-54.13	325.92	5.00	-49.13
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=NN(C)N=N2)=C1	REAL250004727604	0	29	-1.0	-55.17	277.61	-0.51	-55.68
CC1=NC=C(CC(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2)O1	REAL250004727605	0	33	-1.0	-53.94	303.73	0.10	-53.84
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2)=C1	REAL250004727606	0	31	-1.0	-55.79	288.26	2.50	-53.29
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CCNC2=O)=C1	REAL250004727607	0	35	-1.0	-65.91	305.30	1.16	-64.75
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CNC(=O)N2C)=C1	REAL250004727608	0	34	-1.0	-52.12	303.68	-0.69	-52.81
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2)NC=N1	REAL250004727609	0	31	-1.0	-52.72	283.06	1.86	-50.86
CCCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727610	0	39	-1.0	-51.16	322.63	4.82	-46.34
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2C3(CC3)C23CC3)=C1	REAL250004727611	0	36	-1.0	-55.50	321.76	5.25	-50.25
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC=CCC2)=C1	REAL250004727612	0	38	-1.0	-51.81	314.50	4.56	-47.25
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@]2(C)CCC(=O)N2)=C1	REAL250004727613	0	35	-1.0	-50.68	307.48	0.01	-50.67
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@@H]2C[C@H]2C2CC2)=C1	REAL250004727614	0	38	-1.0	-51.73	330.81	5.32	-46.41
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727615	0	37	-1.0	-49.02	308.16	3.80	-45.22
CC1=CC=CC(S(=O)(=O)[N-]C(=O)COC2CC2)=C1	REAL250004727616	0	32	-1.0	-54.15	291.25	2.64	-51.51
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC(C)CO2)=C1	REAL250004727617	0	35	-1.0	-55.36	303.12	2.72	-52.64
C=C1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)CC1	REAL250004727618	0	38	-1.0	-51.81	320.83	4.51	-47.30
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)C2CCCO2)=C1	REAL250004727619	0	38	-1.0	-53.42	314.65	3.38	-50.04
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C3CC3)CCC2)=C1	REAL250004727620	0	38	-1.0	-53.71	316.51	4.74	-48.97
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)=C1	REAL250004727621	0	35	-1.0	-53.25	301.00	4.51	-48.74
COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727622	0	34	-1.0	-59.26	307.51	3.85	-55.41
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CC[C@H]2C)=C1	REAL250004727623	0	38	-1.0	-53.18	318.63	4.44	-48.74
C#CCSCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727624	0	30	-1.0	-53.09	296.61	3.36	-49.73
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=NC=CC=N2)=C1	REAL250004727625	0	29	-1.0	-62.34	275.42	1.20	-61.14
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2C3CCC(=O)C32)=C1	REAL250004727626	0	34	-1.0	-54.39	302.76	3.24	-51.15
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727627	0	38	-1.0	-51.60	331.95	3.03	-48.57
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2=CON=C2)=C1	REAL250004727628	0	30	-1.0	-50.13	281.30	1.90	-48.23
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCN2C=NN=N2)=C1	REAL250004727629	0	32	-1.0	-48.63	297.27	1.66	-46.97
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)=C1	REAL250004727630	0	35	-1.0	-55.36	302.30	4.08	-51.28
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CC=CCC2)=C1	REAL250004727631	0	38	-1.0	-52.01	318.28	4.69	-47.32
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)C=CCC2)=C1	REAL250004727632	0	35	-1.0	-53.28	301.70	3.82	-49.46
CCCCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)CC1	REAL250004727633	0	40	-1.0	-55.25	342.21	5.03	-50.22
CC1=CC(CC(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2)=NO1	REAL250004727634	0	33	-1.0	-58.98	302.50	2.69	-56.29
CC1=NOC(CC(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2)=C1	REAL250004727635	0	33	-1.0	-52.23	303.25	2.68	-49.55
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727636	0	37	-1.0	-50.03	316.18	4.07	-45.96
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727637	0	38	-1.0	-49.78	323.43	2.44	-47.34
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)N2C)=C1	REAL250004727638	0	35	-1.0	-52.47	310.63	1.88	-50.59
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC=C(F)O2)=C1	REAL250004727639	0	28	-1.0	-49.61	272.80	1.92	-47.69
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCCCC2F)=C1	REAL250004727640	0	37	-1.0	-55.08	312.11	4.08	-51.00
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)CC=CC2)=C1	REAL250004727641	0	35	-1.0	-52.25	301.48	3.81	-48.44
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C(C)C)COC2)=C1	REAL250004727642	0	38	-1.0	-52.33	316.48	2.01	-50.32
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2=CN(C)N=N2)=C1	REAL250004727643	0	33	-1.0	-63.98	302.35	1.05	-62.93
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H](C)N2C=NN=N2)=C1	REAL250004727644	0	32	-1.0	-42.26	292.60	1.16	-41.10
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727645	0	34	-1.0	-52.24	305.92	-0.17	-52.41
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3CCCO[C@H]32)=C1	REAL250004727646	0	36	-1.0	-53.15	308.33	2.36	-50.79
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC2CC2(C)C)=C1	REAL250004727647	0	40	-1.0	-51.23	339.44	4.99	-46.24
COC1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727648	0	38	-1.0	-58.10	321.60	2.59	-55.51
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC3CCCC32)=C1	REAL250004727649	0	38	-1.0	-52.98	310.86	4.53	-48.45
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CCCOCC2)=C1	REAL250004727650	0	36	-1.0	-53.72	306.87	2.43	-51.29
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC2(C)CC2)=C1	REAL250004727651	0	37	-1.0	-51.19	315.77	4.21	-46.98
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC2F)=C1	REAL250004727652	0	31	-1.0	-51.58	279.67	2.90	-48.68
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1	REAL250004727653	0	33	-1.0	-50.91	302.45	2.46	-48.45
COC1(CC(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)CC1	REAL250004727654	0	35	-1.0	-53.76	307.80	1.81	-51.95
CC1=NSC(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2)=C1	REAL250004727655	0	30	-1.0	-49.56	291.69	2.03	-47.53
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)=C1	REAL250004727656	0	31	-1.0	-53.19	284.80	3.10	-50.09
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)(C)CF)=C1	REAL250004727657	0	33	-1.0	-46.47	291.74	2.80	-43.67
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC=CCO2)=C1	REAL250004727658	0	33	-1.0	-54.56	292.37	2.77	-51.79
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CC(F)C2)=C1	REAL250004727659	0	34	-1.0	-53.74	300.83	3.67	-50.07
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004727660	0	37	-1.0	-51.00	323.73	4.29	-46.71
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729461	0	31	-1.0	-57.19	284.63	0.70	-56.49
C#CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCCC1	REAL250004729462	0	32	-1.0	-50.46	288.07	1.87	-48.59
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC(C#N)C1	REAL250004729463	0	31	-1.0	-46.02	281.68	0.98	-45.04
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1(N2C=CN=N2)CC1	REAL250004729464	0	30	-1.0	-45.36	282.53	-0.36	-45.72
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C12CCC(CC1)CC2	REAL250004729465	0	37	-1.0	-51.08	302.50	2.40	-48.68
O=C([N-]S(=O)(=O)C1=CC=CN=C1)[C@@H]1CC[C@H]2C[C@@H]1CO2	REAL250004729466	0	35	-1.0	-49.62	289.82	0.08	-49.54
CCC(CCOC)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729467	0	36	-1.0	-48.70	308.10	0.70	-48.00
CN1N=CC=C1CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729468	0	30	-1.0	-48.95	280.16	-0.43	-49.38
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1=CC=NN1CCF	REAL250004729469	0	30	-1.0	-44.74	284.85	0.60	-44.14
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)N=CS1	REAL250004729470	0	29	-1.0	-54.58	281.75	-0.16	-54.74
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCO1	REAL250004729471	0	29	-1.0	-49.51	264.56	-0.25	-49.76
CCCN1C=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=N1	REAL250004729472	0	33	-1.0	-58.71	304.18	0.72	-57.99
C[C@H](CC(F)(F)F)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729473	0	29	-1.0	-42.58	274.46	0.71	-41.87
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729474	0	31	-1.0	-52.57	282.55	2.28	-50.29
NC(=O)CCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729475	0	27	-1.0	-48.45	257.59	-4.09	-52.54
O=C(CN1CCNC(=O)C1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729476	0	33	-1.0	-54.61	292.17	-4.53	-59.14
CC1CC(=O)NC1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729477	0	31	-1.0	-48.90	278.10	-2.31	-51.21
N#CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC12CCC2	REAL250004729478	0	32	-1.0	-47.10	297.53	2.02	-45.08
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CC2(C1)CCOC2	REAL250004729479	0	35	-1.0	-48.09	302.43	0.21	-47.88
CCC1(CC)CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004729480	0	39	-1.0	-49.31	320.04	2.61	-46.70
O=C(CN1N=CN=N1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729481	0	25	-1.0	-48.76	250.21	-1.76	-50.52
CC1(C)[C@@H]2C[C@@H](C(=O)[N-]S(=O)(=O)C3=CC=CN=C3)C[C@@H]21	REAL250004729482	0	37	-1.0	-50.07	308.41	2.64	-47.43
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729483	0	33	-1.0	-47.47	293.61	1.85	-45.62
COC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729484	0	30	-1.0	-54.82	280.16	0.22	-54.60
CC(=O)OCCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729485	0	32	-1.0	-49.39	298.41	0.81	-48.58
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1=NN(CCF)C=C1	REAL250004729486	0	30	-1.0	-56.39	289.27	0.10	-56.29
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCC(=O)C1	REAL250004729487	0	32	-1.0	-53.23	284.58	0.58	-52.65
CC1=NC=C(CC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)S1	REAL250004729488	0	29	-1.0	-48.30	286.60	0.03	-48.27
CCCC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729489	0	38	-1.0	-48.09	315.89	2.48	-45.61
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1C(F)(F)C12CC2	REAL250004729490	0	28	-1.0	-48.73	275.86	1.47	-47.26
C=CCOC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729491	0	32	-1.0	-43.69	304.17	-2.32	-46.01
COCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)OC=C1	REAL250004729492	0	31	-1.0	-50.74	292.18	-0.82	-51.56
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=C1	REAL250004729493	0	30	-1.0	-49.46	282.05	-1.07	-50.53
O=C(C=CC1CC1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729494	0	28	-1.0	-49.76	265.44	1.26	-48.50
O=C(C[C@H]1COC(=O)N1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729495	0	29	-1.0	-48.81	271.59	-3.58	-52.39
CC1=CNC(CCC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=N1	REAL250004729496	0	33	-1.0	-50.39	302.63	0.13	-50.26
CN1N=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C=C1F	REAL250004729497	0	27	-1.0	-50.56	267.86	-0.95	-51.51
CC1(C)C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1(F)F	REAL250004729498	0	30	-1.0	-46.66	276.95	1.16	-45.50
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C(F)CC1CC1	REAL250004729499	0	30	-1.0	-46.20	279.43	1.43	-44.77
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1=NC=C(Cl)C=N1	REAL250004729500	0	25	-1.0	-51.23	265.79	-0.75	-51.98
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1COC(=O)N1	REAL250004729501	0	26	-1.0	-46.91	252.32	-4.33	-51.24
O=C([N-]S(=O)(=O)C1=CC=CN=C1)[C@H]1COC(=O)N1	REAL250004729502	0	26	-1.0	-46.80	252.28	-4.32	-51.12
CCC(CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1CC1	REAL250004729503	0	36	-1.0	-47.36	305.57	2.47	-44.89
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729504	0	31	-1.0	-50.88	281.23	1.96	-48.92
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CC2(CC(=O)N2)C1	REAL250004729505	0	32	-1.0	-49.51	292.65	-2.58	-52.09
O=C(CCOC1CC1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729506	0	31	-1.0	-45.70	285.80	-0.11	-45.81
COCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729507	0	31	-1.0	-49.26	290.32	-1.80	-51.06
O=C(C=CC1=CC=NC=N1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729508	0	29	-1.0	-49.72	282.21	0.86	-48.86
N#C[C@@]1(O)C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004729509	0	29	-1.0	-46.05	277.92	-2.76	-48.81
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CC2(C1)CCCO2	REAL250004729510	0	35	-1.0	-52.12	302.49	0.40	-51.72
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC(F)C1	REAL250004729511	0	30	-1.0	-46.17	269.72	0.93	-45.24
CC1CCC(C)(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004729512	0	36	-1.0	-50.21	302.56	2.09	-48.12
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C(C)=CO1	REAL250004729513	0	33	-1.0	-54.26	305.28	1.56	-52.70
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C12CCCC1CCC2	REAL250004729514	0	37	-1.0	-52.12	303.44	2.54	-49.58
CCSC(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729515	0	30	-1.0	-49.92	282.98	0.96	-48.96
O=C(CC1COCCO1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729516	0	32	-1.0	-51.66	284.89	-0.95	-52.61
CCC1(C)CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004729517	0	36	-1.0	-49.09	304.06	2.08	-47.01
CC(CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C(F)F	REAL250004729518	0	29	-1.0	-46.22	269.54	0.67	-45.55
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=C(C)C=N1	REAL250004729519	0	32	-1.0	-47.81	290.50	0.95	-46.86
CC1(C)CCOC1CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729520	0	37	-1.0	-53.53	310.07	1.03	-52.50
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=NC(C)=N1	REAL250004729521	0	31	-1.0	-50.82	291.87	-0.07	-50.89
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C=NS1	REAL250004729522	0	26	-1.0	-44.87	260.67	-0.14	-45.01
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CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729542	0	33	-1.0	-49.83	292.24	1.84	-47.99
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CC12CC(C(=O)[N-]S(=O)(=O)C3=CC=CN=C3)(C1)CO2	REAL250004729545	0	32	-1.0	-47.42	286.12	-0.52	-47.94
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CC(C)C1CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004729553	0	36	-1.0	-49.16	308.43	2.31	-46.85
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CC(C)(CC#N)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729556	0	30	-1.0	-41.41	277.37	0.47	-40.94
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COC(=O)C1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC1C	REAL250004729558	0	33	-1.0	-47.82	298.87	1.35	-46.47
CC12CC(C(=O)[N-]S(=O)(=O)C3=CC=CN=C3)(C1)OC2	REAL250004729559	0	32	-1.0	-51.66	285.99	-0.46	-52.12
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CC1(F)CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004729561	0	30	-1.0	-48.93	272.90	1.01	-47.92
CCSCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729562	0	27	-1.0	-48.47	264.43	0.40	-48.07
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CC1OC2(C)CC1(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C2	REAL250004729566	0	35	-1.0	-46.89	301.90	0.49	-46.40
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CC12CCC(C(=O)[N-]S(=O)(=O)C3=CC=CN=C3)(CO1)C2	REAL250004729571	0	35	-1.0	-48.30	301.58	0.10	-48.20
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CC1(C)CC1(C#N)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729573	0	31	-1.0	-46.15	285.79	1.28	-44.87
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CC[C@H](CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C(C)C	REAL250004729577	0	38	-1.0	-47.84	308.09	2.07	-45.77
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CCC(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)N1C=NC=N1	REAL250004729580	0	32	-1.0	-42.57	288.35	2.23	-40.34
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CC1(C)COCCC1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729594	0	37	-1.0	-49.10	303.85	0.24	-48.86
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CCN1N=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C=C1C	REAL250004729596	0	33	-1.0	-59.56	303.34	0.49	-59.07
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CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CO1	REAL250004729619	0	37	-1.0	-47.15	307.83	0.39	-46.76
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CCC(C)CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729625	0	38	-1.0	-48.85	315.21	2.37	-46.48
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CC1(C)CC2(CC2C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004729627	0	37	-1.0	-50.53	318.31	2.90	-47.63
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CC12CC(CC(=O)[N-]S(=O)(=O)C3=CC=CN=C3)(C1)CO2	REAL250004729631	0	35	-1.0	-49.86	302.59	0.26	-49.60
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CC=CN=C3)C[C@@H]12	REAL250004729632	0	31	-1.0	-51.55	279.81	1.69	-49.86
O=C([N-]S(=O)(=O)C1=CC=CN=C1)[C@@H]1CCC(=O)O1	REAL250004729633	0	27	-1.0	-53.51	258.26	0.42	-53.09
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C(F)C1CCC1	REAL250004729634	0	30	-1.0	-46.99	270.71	1.13	-45.86
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C(F)C1CCOC1	REAL250004729635	0	31	-1.0	-45.98	278.29	-0.82	-46.80
CCC1(C)CCC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)O1	REAL250004729636	0	37	-1.0	-52.86	314.28	1.67	-51.19
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CC2(CCC2)CO1	REAL250004729637	0	35	-1.0	-52.43	302.64	1.43	-51.00
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CC2(CC(F)C2)C1	REAL250004729638	0	34	-1.0	-50.80	302.07	2.30	-48.50
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C12CC(C1)OC2	REAL250004729639	0	29	-1.0	-47.40	264.25	-1.15	-48.55
COC1=CN=NC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=C1	REAL250004729640	0	29	-1.0	-52.07	278.17	-2.25	-54.32
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)[C@H]1C	REAL250004729641	0	30	-1.0	-48.21	260.05	1.07	-47.14
CC(F)(F)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729642	0	30	-1.0	-47.80	283.89	1.39	-46.41
CC1CC(=O)NCC1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729643	0	34	-1.0	-45.26	297.25	-1.90	-47.16
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729644	0	31	-1.0	-48.36	270.62	-0.97	-49.33
CC1(C)CC(CC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CO1	REAL250004729645	0	37	-1.0	-48.34	315.68	0.64	-47.70
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CCCCC(=O)C1	REAL250004729646	0	35	-1.0	-48.21	296.35	1.20	-47.01
COC1(C#N)CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004729647	0	32	-1.0	-46.25	297.56	-0.57	-46.82
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CCC2(CCC2)O1	REAL250004729648	0	35	-1.0	-53.57	304.08	1.68	-51.89
CC1CCCC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC1	REAL250004729649	0	39	-1.0	-48.38	313.06	2.68	-45.70
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1=CC=C2CCC2=C1	REAL250004729650	0	31	-1.0	-54.28	285.05	2.82	-51.46
O=C([N-]S(=O)(=O)C1=CC=CN=C1)[C@@H]1C[C@@H]1C(F)F	REAL250004729651	0	27	-1.0	-47.24	257.43	0.84	-46.40
N#CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC(=O)C1	REAL250004729652	0	27	-1.0	-46.51	268.63	-0.40	-46.91
CC12CC(C(=O)[N-]S(=O)(=O)C3=CC=CN=C3)(C1)CCO2	REAL250004729653	0	35	-1.0	-48.40	298.46	0.19	-48.21
CC(C)(C#N)CCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729654	0	33	-1.0	-48.92	295.92	1.14	-47.78
O=C(CC1CCC(=O)C1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729655	0	32	-1.0	-50.97	286.19	0.81	-50.16
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CC(C2CCC2)C1	REAL250004729656	0	37	-1.0	-50.27	314.91	3.01	-47.26
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C=CCCC1	REAL250004729657	0	34	-1.0	-49.92	290.11	1.91	-48.01
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1(C2CCC2)CC1	REAL250004729658	0	34	-1.0	-51.29	292.50	2.35	-48.94
CC(C)(F)CCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729659	0	32	-1.0	-47.23	285.41	1.17	-46.06
COC1CC(CCC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004729660	0	37	-1.0	-49.39	323.09	0.86	-48.53
CCC1=C(C)C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=NO1	REAL250004729661	0	32	-1.0	-53.54	295.03	0.82	-52.72
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1(F)CC2(CCC2)C1	REAL250004729662	0	34	-1.0	-47.64	301.93	2.25	-45.39
O=C(CN1C=NC=N1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729663	0	26	-1.0	-52.57	254.90	0.93	-51.64
COCC(C)(O)CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729664	0	34	-1.0	-44.94	296.97	-2.00	-46.94
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C=CS1	REAL250004729665	0	30	-1.0	-50.67	287.07	1.87	-48.80
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004729666	0	36	0.0	-55.76	305.06	1.54	-54.22
CC(C)(F)C(C)(F)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729667	0	32	-1.0	-48.07	283.56	0.92	-47.15
N#CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC2CC2C1	REAL250004729668	0	32	-1.0	-44.61	293.00	1.76	-42.85
C#CCOCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729669	0	26	-1.0	-51.60	260.26	-0.04	-51.64
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729670	0	26	-1.0	-50.73	253.26	1.02	-49.71
O=C([N-]S(=O)(=O)C1=CC=CN=C1)[C@H]1CC(=O)N1	REAL250004729671	0	25	-1.0	-46.79	244.28	-4.34	-51.13
CC1(C)NC(=O)CC1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729672	0	34	-1.0	-45.44	298.44	-2.10	-47.54
O=C([N-]S(=O)(=O)C1=CC=CN=C1)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004729673	0	32	-1.0	-48.93	287.08	-1.94	-50.87
CC1CC(CC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C(C)O1	REAL250004729674	0	37	-1.0	-46.60	310.77	0.51	-46.09
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1=COC(Cl)=C1	REAL250004729675	0	24	-1.0	-46.63	257.33	-0.03	-46.66
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1C2C3CC1CC32	REAL250004729676	0	32	-1.0	-50.94	277.46	2.00	-48.94
O=C(C=CC1CCC1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729677	0	31	-1.0	-49.83	281.90	1.78	-48.05
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=CN1C	REAL250004729678	0	31	-1.0	-58.94	285.87	1.45	-57.49
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004729679	0	39	0.0	-50.73	318.67	2.06	-48.67
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004729679	1	39	0.0	-50.73	318.67	2.06	-48.67
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)O1	REAL250004729680	0	26	-1.0	-49.30	256.64	-3.19	-52.49
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004729681	0	33	-1.0	-50.90	295.12	0.56	-50.34
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004729682	0	31	-1.0	-53.33	282.57	0.23	-53.10
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1CC1	REAL250004729683	0	31	-1.0	-50.59	272.12	0.68	-49.91
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004729684	0	34	-1.0	-53.96	299.24	2.29	-51.67
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)CC(C)C	REAL250004729685	0	36	-1.0	-48.69	300.74	1.31	-47.38
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1CCCCC1	REAL250004729686	0	40	-1.0	-50.61	323.78	2.44	-48.17
CCCCCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729687	0	39	-1.0	-49.05	327.01	2.27	-46.78
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1=CSC=C1	REAL250004729688	0	31	-1.0	-52.76	290.40	1.15	-51.61
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1=C(C)OC=C1	REAL250004729689	0	34	-1.0	-52.65	299.98	0.99	-51.66
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004729690	0	38	-1.0	-51.20	316.96	2.44	-48.76
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004729691	0	31	-1.0	-53.32	282.89	0.22	-53.10
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1CCC1	REAL250004729692	0	34	-1.0	-50.37	289.24	1.23	-49.14
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004729693	0	37	-1.0	-50.51	304.66	1.78	-48.73
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1=CC=CS1	REAL250004729694	0	31	-1.0	-51.86	291.34	1.26	-50.60
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C	REAL250004729695	0	39	-1.0	-47.58	315.71	1.83	-45.75
CCOCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729696	0	34	-1.0	-51.46	297.09	0.29	-51.17
CC(C)=CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729697	0	34	-1.0	-51.17	292.01	1.25	-49.92
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)CCC(C)C	REAL250004729698	0	39	-1.0	-49.20	323.08	2.00	-47.20
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1	REAL250004729699	0	34	-1.0	-52.71	304.56	0.01	-52.70
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004729700	0	38	-1.0	-49.96	316.52	2.38	-47.58
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1=CC=CN1C	REAL250004729701	0	35	-1.0	-53.45	304.23	2.18	-51.27
CSC(C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729702	0	34	-1.0	-51.22	304.13	0.95	-50.27
COCCCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729703	0	37	-1.0	-50.55	317.69	-0.22	-50.77
CCOC(C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729704	0	37	-1.0	-52.07	317.31	0.98	-51.09
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729705	0	35	-1.0	-58.04	305.50	0.80	-57.24
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)CC1CCCC1	REAL250004729706	0	40	-1.0	-49.91	326.38	2.59	-47.32
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1CC1C	REAL250004729707	0	34	-1.0	-51.16	293.49	1.35	-49.81
CCC(CC)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729708	0	39	-1.0	-48.54	317.04	2.51	-46.03
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2C)O1	REAL250004729709	0	34	-1.0	-54.23	304.48	1.05	-53.18
CC1=C(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2C)OC=C1	REAL250004729710	0	34	-1.0	-53.94	299.54	0.87	-53.07
CSCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729711	0	31	-1.0	-49.90	285.58	0.37	-49.53
CCC(C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729712	0	36	-1.0	-49.60	301.19	1.24	-48.36
CSCCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729713	0	34	-1.0	-47.14	307.25	1.18	-45.96
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004729714	0	36	-1.0	-49.82	302.95	1.14	-48.68
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C(C)C	REAL250004729715	0	33	-1.0	-49.05	283.06	0.60	-48.45
CCCCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729716	0	36	-1.0	-49.13	305.51	1.49	-47.64
CCCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729717	0	33	-1.0	-48.86	284.01	0.71	-48.15
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)CC1CC1	REAL250004729718	0	34	-1.0	-49.53	292.54	1.44	-48.09
CC(=CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C)C1CC1	REAL250004729719	0	38	-1.0	-51.48	318.52	2.64	-48.84
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C=C1CCCC1	REAL250004729720	0	38	-1.0	-52.99	317.05	2.50	-50.49
COC(C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729721	0	34	-1.0	-51.56	295.46	0.03	-51.53
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729722	0	40	-1.0	-50.73	335.18	2.79	-47.94
COC(C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729723	0	34	-1.0	-51.56	295.46	0.03	-51.53
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)CC(C)C1CC1	REAL250004729724	0	40	-1.0	-48.82	330.40	2.76	-46.06
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)COC(C)C	REAL250004729725	0	37	-1.0	-51.76	317.36	1.02	-50.74
CCCOCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729726	0	37	-1.0	-51.34	318.59	1.09	-50.25
CCC(OC)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729727	0	37	-1.0	-51.86	312.12	0.71	-51.15
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1=CC=NN1C	REAL250004729728	0	34	-1.0	-48.00	298.17	0.44	-47.56
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729729	0	39	-1.0	-50.55	317.17	1.62	-48.93
COC(C)CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729730	0	37	-1.0	-51.10	315.33	0.56	-50.54
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729731	0	37	-1.0	-52.09	313.52	2.12	-49.97
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1=C(C)OC=N1	REAL250004729732	0	33	-1.0	-54.68	296.97	-2.41	-57.09
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1(C)CCCC1	REAL250004729733	0	40	-1.0	-51.43	323.97	2.29	-49.14
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004729734	0	30	-1.0	-54.75	276.49	-3.30	-58.05
COCC(C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729735	0	37	-1.0	-47.46	315.90	-0.30	-47.76
C=CCOCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729736	0	35	-1.0	-51.65	309.99	0.86	-50.79
C=CCCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729737	0	34	-1.0	-48.66	296.82	1.27	-47.39
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004729738	0	37	-1.0	-49.26	314.72	2.23	-47.03
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C(C)C(C)C	REAL250004729739	0	39	-1.0	-49.08	317.09	1.80	-47.28
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729740	0	37	-1.0	-52.74	308.96	0.47	-52.27
CCCC(C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729741	0	39	-1.0	-49.86	322.69	2.00	-47.86
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004729742	0	35	-1.0	-49.98	297.13	1.68	-48.30
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004729743	0	37	-1.0	-49.86	310.42	2.01	-47.85
CCC=CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729744	0	34	-1.0	-51.29	297.19	1.31	-49.98
CCC1(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2C)CC1	REAL250004729745	0	37	-1.0	-51.99	315.28	1.91	-50.08
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)CCC1CCC1	REAL250004729746	0	40	-1.0	-49.43	331.33	2.75	-46.68
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004729747	0	33	-1.0	-51.52	289.36	-0.23	-51.75
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C(C)C1CC1	REAL250004729748	0	37	-1.0	-49.44	312.09	2.03	-47.41
CCC1(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2C)CCC1	REAL250004729749	0	40	-1.0	-52.28	324.72	2.22	-50.06
CCOCCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729750	0	37	-1.0	-47.30	318.04	-0.02	-47.32
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1(C)CCC1	REAL250004729751	0	37	-1.0	-51.40	306.85	1.73	-49.67
C=CCCCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729752	0	37	-1.0	-49.02	318.32	2.05	-46.97
CCCC1(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2C)CC1	REAL250004729753	0	40	-1.0	-52.43	336.91	2.67	-49.76
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004729754	0	35	-1.0	-52.91	300.55	1.83	-51.08
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1=CN(C)C=C1	REAL250004729755	0	35	-1.0	-58.80	308.40	1.80	-57.00
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004729756	0	35	-1.0	-52.87	301.69	1.94	-50.93
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729757	0	40	-1.0	-50.81	326.70	2.58	-48.23
CC=C(C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729758	0	34	-1.0	-52.14	292.94	1.31	-50.83
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004729759	0	38	-1.0	-51.82	320.35	2.66	-49.16
CCC(=CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C)CC	REAL250004729760	0	40	-1.0	-50.74	332.28	2.74	-48.00
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1(C(C)C)CC1	REAL250004729761	0	40	-1.0	-52.25	327.50	2.47	-49.78
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1CC(C)C1	REAL250004729762	0	37	-1.0	-50.44	308.97	1.82	-48.62
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1(C)CC1	REAL250004729763	0	34	-1.0	-50.91	292.73	1.40	-49.51
CSC=CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729764	0	32	-1.0	-50.48	298.17	0.85	-49.63
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004729765	0	37	-1.0	-50.62	308.73	1.89	-48.73
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004729766	0	34	-1.0	-51.52	302.36	1.02	-50.50
CC1=C(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2C)CCC1	REAL250004729767	0	38	-1.0	-52.60	315.90	2.46	-50.14
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004729768	0	37	-1.0	-50.50	309.64	1.94	-48.56
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004729769	0	35	-1.0	-46.83	298.78	-0.97	-47.80
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1CCCC1C	REAL250004729770	0	40	-1.0	-50.97	320.73	2.26	-48.71
C#CCCCCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729771	0	38	-1.0	-49.07	332.79	2.79	-46.28
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1=C(C)N=CO1	REAL250004729772	0	33	-1.0	-50.66	295.24	-2.46	-53.12
C#CCOCCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729773	0	36	-1.0	-48.16	323.83	0.52	-47.64
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1CCC(C)C1	REAL250004729774	0	40	-1.0	-50.50	327.12	2.44	-48.06
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004729775	0	32	-1.0	-45.98	289.14	0.31	-45.67
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1=CCOCC1	REAL250004729776	0	36	-1.0	-51.69	306.31	0.10	-51.59
CC#CCCCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729777	0	38	-1.0	-51.39	333.12	2.96	-48.43
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004729778	0	38	-1.0	-50.67	316.15	2.38	-48.29
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729779	0	34	-1.0	-47.48	300.89	-2.36	-49.84
C#CCCCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729780	0	35	-1.0	-50.50	311.29	2.01	-48.49
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)CC1(C)CC1	REAL250004729781	0	37	-1.0	-49.26	312.53	1.94	-47.32
CCC(C)CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729782	0	39	-1.0	-48.87	318.97	1.98	-46.89
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004729783	0	34	-1.0	-51.18	293.50	1.35	-49.83
CC1=CC(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2C)=CO1	REAL250004729784	0	34	-1.0	-53.52	304.79	1.05	-52.47
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004729785	0	34	-1.0	-57.12	300.67	-0.66	-57.78
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C(F)C(C)C	REAL250004729786	0	36	-1.0	-49.03	309.78	1.24	-47.79
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004729787	0	34	-1.0	-50.85	303.26	0.88	-49.97
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C	REAL250004729788	0	34	-1.0	-51.19	293.49	1.35	-49.84
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004729789	0	32	-1.0	-50.96	290.99	0.24	-50.72
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004729790	0	34	-1.0	-48.91	295.70	1.26	-47.65
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1=CN=NN1C	REAL250004729791	0	33	-1.0	-43.96	294.10	-0.92	-44.88
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C#N	REAL250004729792	0	37	-1.0	-41.76	314.99	1.44	-40.32
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004729793	0	33	-1.0	-47.94	296.67	0.98	-46.96
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729794	0	37	-1.0	-52.44	313.93	2.01	-50.43
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1CC(C)(C)C1	REAL250004729795	0	40	-1.0	-50.55	323.29	2.11	-48.44
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)COC(F)F	REAL250004729796	0	31	-1.0	-49.48	286.83	-0.32	-49.80
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1=NN(C)N=C1	REAL250004729797	0	33	-1.0	-52.31	297.98	-1.68	-53.99
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729798	0	37	-1.0	-51.26	315.82	2.16	-49.10
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004729799	0	31	-1.0	-48.93	286.03	0.88	-48.05
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729800	0	36	-1.0	-53.85	323.10	1.52	-52.33
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729801	0	37	-1.0	-50.91	313.68	2.01	-48.90
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729802	0	37	-1.0	-49.52	311.71	1.53	-47.99
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004729803	0	38	-1.0	-51.59	325.79	2.93	-48.66
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729804	0	40	-1.0	-50.23	332.10	2.23	-48.00
CCC1CC1C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729805	0	37	-1.0	-50.63	309.42	2.12	-48.51
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)CCCC#N	REAL250004729806	0	34	-1.0	-52.60	304.87	1.22	-51.38
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)CC1(C#N)CC1	REAL250004729807	0	35	-1.0	-57.26	310.49	1.57	-55.69
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1	REAL250004729808	0	34	-1.0	-60.39	304.00	-0.01	-60.40
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729809	0	40	-1.0	-51.25	336.39	2.90	-48.35
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)CCCC1CC1	REAL250004729810	0	40	-1.0	-49.28	336.21	3.01	-46.27
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)CC1CC1C	REAL250004729811	0	37	-1.0	-49.77	311.87	2.07	-47.70
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1=CN(C)N=N1	REAL250004729812	0	33	-1.0	-55.34	298.59	-1.53	-56.87
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1=CN=CN1C	REAL250004729813	0	34	-1.0	-51.75	298.35	1.80	-49.95
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729814	0	38	-1.0	-48.89	326.41	2.22	-46.67
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C(C)(C)C1CC1	REAL250004729815	0	40	-1.0	-50.97	326.47	2.39	-48.58
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C(C)C1CCC1	REAL250004729816	0	40	-1.0	-50.23	328.46	2.55	-47.68
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004729817	0	35	-1.0	-51.64	304.57	2.15	-49.49
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004729818	0	34	-1.0	-46.71	298.03	1.43	-45.28
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729819	0	40	-1.0	-49.13	329.46	2.06	-47.07
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004729820	0	31	-1.0	-49.22	278.78	0.73	-48.49
COC1(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2C)CC1	REAL250004729821	0	35	-1.0	-50.88	304.31	-0.42	-51.30
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1CCC(=O)C1	REAL250004729822	0	36	-1.0	-47.52	308.64	0.90	-46.62
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)CCCCC#N	REAL250004729823	0	37	-1.0	-49.98	326.36	2.00	-47.98
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004729824	0	34	-1.0	-53.85	296.91	1.79	-52.06
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2	REAL250004729825	0	36	-1.0	-52.13	308.43	-0.12	-52.25
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004729826	0	38	-1.0	-50.95	314.87	2.50	-48.45
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1CCC1(C)C	REAL250004729827	0	40	-1.0	-51.61	325.98	2.17	-49.44
CCCC=CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729828	0	37	-1.0	-51.04	318.69	2.09	-48.95
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729829	0	34	-1.0	-53.40	300.83	0.87	-52.53
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C(C)CF	REAL250004729830	0	33	-1.0	-44.58	288.86	0.72	-43.86
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21	REAL250004729831	0	36	-1.0	-50.57	308.67	0.12	-50.45
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL250004729832	0	38	-1.0	-50.42	316.78	2.56	-47.86
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004729833	0	38	-1.0	-50.44	320.69	2.57	-47.87
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729834	0	33	-1.0	-47.00	296.64	0.29	-46.71
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004729835	0	32	-1.0	-55.33	290.11	-0.70	-56.03
COCC=CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729836	0	35	-1.0	-52.06	309.46	-0.41	-52.47
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729837	0	33	-1.0	-55.76	295.86	0.13	-55.63
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1=NN(C)N=N1	REAL250004729838	0	32	-1.0	-53.63	293.82	-2.09	-55.72
CC1=COC(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2C)=C1	REAL250004729839	0	34	-1.0	-53.67	304.47	0.92	-52.75
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1=C(C)N=CN1	REAL250004729840	0	34	-1.0	-50.87	298.36	0.24	-50.63
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729841	0	40	-1.0	-47.19	324.37	2.23	-44.96
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)COC1CC1	REAL250004729842	0	35	-1.0	-52.32	307.46	1.07	-51.25
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1(C2CC2)CC1	REAL250004729843	0	38	-1.0	-51.00	316.28	2.90	-48.10
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004729844	0	32	-1.0	-59.90	291.62	-0.37	-60.27
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004729845	0	33	-1.0	-48.78	297.51	0.33	-48.45
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004729846	0	38	-1.0	-52.99	318.49	2.51	-50.48
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1(C)C=CCC1	REAL250004729847	0	38	-1.0	-50.25	317.97	2.24	-48.01
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729848	0	40	-1.0	-48.16	334.06	2.54	-45.62
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1(C)CC=CC1	REAL250004729849	0	38	-1.0	-50.21	317.68	2.24	-47.97
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)CCC1(C)CC1	REAL250004729850	0	40	-1.0	-49.42	331.06	2.59	-46.83
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004729851	0	34	-1.0	-49.40	295.88	1.32	-48.08
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004729852	0	34	-1.0	-51.39	300.08	1.49	-49.90
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004729853	0	36	-1.0	-44.89	307.94	1.22	-43.67
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1CC=CCO1	REAL250004729854	0	36	-1.0	-52.69	308.59	1.20	-51.49
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729855	0	40	-1.0	-49.17	339.93	2.71	-46.46
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004729856	0	32	-1.0	-46.07	293.10	1.11	-44.96
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004729857	0	32	-1.0	-57.28	288.91	1.04	-56.24
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729858	0	37	-1.0	-48.74	318.17	1.92	-46.82
CC(=CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C)C(C)C	REAL250004729859	0	40	-1.0	-51.03	330.50	2.50	-48.53
CC(C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C)=C1CC1	REAL250004729860	0	35	-1.0	-52.89	306.49	2.22	-50.67
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004729861	0	34	-1.0	-47.94	294.97	1.28	-46.66
CCC(F)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729862	0	33	-1.0	-48.23	290.48	0.75	-47.48
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1(C)CC(C)C1	REAL250004729863	0	40	-1.0	-51.69	323.25	2.20	-49.49
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1=C(C)OCC1	REAL250004729864	0	36	-1.0	-50.96	307.18	0.62	-50.34
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004729865	0	34	-1.0	-50.37	300.19	-3.23	-53.60
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1CC1F	REAL250004729866	0	31	-1.0	-54.32	278.33	0.74	-53.58
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)CN1N=CN=N1	REAL250004729867	0	32	-1.0	-50.40	291.93	-0.94	-51.34
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729868	0	40	-1.0	-49.17	335.81	2.68	-46.49
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004729869	0	35	-1.0	-51.68	307.16	2.09	-49.59
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729870	0	38	-1.0	-52.66	322.95	2.80	-49.86
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004729871	0	34	-1.0	-51.18	293.50	1.35	-49.83
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)C	REAL250004729872	0	40	-1.0	-51.49	334.02	2.68	-48.81
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C12CC(C1)CO2	REAL250004729873	0	36	-1.0	-53.31	306.65	-0.11	-53.42
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004729874	0	38	-1.0	-49.93	316.52	2.36	-47.57
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)CC1CC(=O)C1	REAL250004729875	0	36	-1.0	-49.80	313.16	1.09	-48.71
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C(C)(C)CC#N	REAL250004729876	0	37	-1.0	-43.13	319.98	1.33	-41.80
CCSCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729877	0	34	-1.0	-50.28	307.04	1.26	-49.02
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004729878	0	38	-1.0	-50.65	316.29	2.64	-48.01
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729879	0	38	-1.0	-51.59	332.37	2.75	-48.84
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004729880	0	38	-1.0	-50.10	317.64	2.42	-47.68
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1=CCCOC1	REAL250004729881	0	36	-1.0	-51.22	307.21	0.15	-51.07
C=CC1(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2C)CCC1	REAL250004729882	0	38	-1.0	-52.02	317.59	2.53	-49.49
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H](C)C2	REAL250004729883	0	38	-1.0	-52.55	321.13	2.52	-50.03
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729884	0	34	-1.0	-51.71	294.54	-0.01	-51.72
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004729885	0	38	-1.0	-51.63	310.50	2.33	-49.30
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004729886	0	31	-1.0	-49.37	283.61	0.88	-48.49
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004729887	0	31	-1.0	-48.69	283.45	0.94	-47.75
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](C)C2	REAL250004729888	0	38	-1.0	-53.02	322.43	2.56	-50.46
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C12CC(C1)OC2	REAL250004729889	0	36	-1.0	-49.28	305.97	-0.31	-49.59
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1[C@H](C)[C@@H]1C	REAL250004729890	0	37	-1.0	-52.11	313.00	2.00	-50.11
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)CN1C=NC=N1	REAL250004729891	0	33	-1.0	-54.56	296.57	1.76	-52.80
C#CCOCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729892	0	33	-1.0	-53.38	302.87	0.82	-52.56
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004729893	0	33	-1.0	-52.22	295.90	1.89	-50.33
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004729894	0	32	-1.0	-48.18	286.54	-3.39	-51.57
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C=CC1CCC1	REAL250004729895	0	38	-1.0	-51.64	323.59	2.61	-49.03
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2C)O1	REAL250004729896	0	33	-1.0	-51.21	298.36	-2.37	-53.58
O=C([N-]S(=O)(=O)C1=CC=C2OCCCOC2=C1)C1CC1	REAL250004729897	0	34	-1.0	-50.50	298.25	1.57	-48.93
CC(=O)[N-]S(=O)(=O)C1=CC=C2OCCCOC2=C1	REAL250004729898	0	30	-1.0	-48.45	267.40	-0.02	-48.47
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCCOC2=C1	REAL250004729899	0	36	-1.0	-49.34	308.26	1.45	-47.89
CCCC(=O)[N-]S(=O)(=O)C1=CC=C2OCCCOC2=C1	REAL250004729900	0	36	-1.0	-48.98	309.21	1.55	-47.43
CCC(=O)[N-]S(=O)(=O)C1=CC=C2OCCCOC2=C1	REAL250004729901	0	33	-1.0	-48.71	287.71	0.79	-47.92
O=C([N-]S(=O)(=O)CC1=CC=C([N+](=O)[O-])C=C1)C1CC1	REAL250004729902	0	30	-1.0	-47.50	286.98	3.55	-43.95
O=C([N-]S(=O)(=O)CC1=CC=C([N+](=O)[O-])C=C1)C1CCC1	REAL250004729903	0	33	-1.0	-47.38	303.19	4.05	-43.33
CC(C)=CC(=O)[N-]S(=O)(=O)CC1=CC=C([N+](=O)[O-])C=C1	REAL250004729904	0	33	-1.0	-47.76	306.16	4.02	-43.74
CC1CC1C(=O)[N-]S(=O)(=O)CC1=CC=C([N+](=O)[O-])C=C1	REAL250004729905	0	33	-1.0	-48.05	308.35	4.22	-43.83
CC(=O)[N-]S(=O)(=O)CC1=CC=C([N+](=O)[O-])C=C1	REAL250004729906	0	26	-1.0	-45.68	256.15	1.98	-43.70
CC(C)C(=O)[N-]S(=O)(=O)CC1=CC=C([N+](=O)[O-])C=C1	REAL250004729907	0	32	-1.0	-46.12	297.01	3.43	-42.69
CCCC(=O)[N-]S(=O)(=O)CC1=CC=C([N+](=O)[O-])C=C1	REAL250004729908	0	32	-1.0	-45.90	297.96	3.53	-42.37
O=C(CC1CC1)[N-]S(=O)(=O)CC1=CC=C([N+](=O)[O-])C=C1	REAL250004729909	0	33	-1.0	-46.53	307.40	4.30	-42.23
C=CCCC(=O)[N-]S(=O)(=O)CC1=CC=C([N+](=O)[O-])C=C1	REAL250004729910	0	33	-1.0	-45.75	310.77	4.09	-41.66
CCC=CC(=O)[N-]S(=O)(=O)CC1=CC=C([N+](=O)[O-])C=C1	REAL250004729911	0	33	-1.0	-48.34	311.13	4.14	-44.20
CC=C(C)C(=O)[N-]S(=O)(=O)CC1=CC=C([N+](=O)[O-])C=C1	REAL250004729912	0	33	-1.0	-49.45	306.89	4.14	-45.31
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=C([N+](=O)[O-])C=C2)CC1	REAL250004729913	0	33	-1.0	-48.14	306.68	4.23	-43.91
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=C([N+](=O)[O-])C=C1	REAL250004729914	0	33	-1.0	-48.09	308.36	4.22	-43.87
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=C([N+](=O)[O-])C=C1	REAL250004729915	0	33	-1.0	-48.05	308.36	4.22	-43.83
CCC(=O)[N-]S(=O)(=O)CC1=CC=C([N+](=O)[O-])C=C1	REAL250004729916	0	29	-1.0	-45.76	276.46	2.76	-43.00
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=C([N+](=O)[O-])C=C1	REAL250004729917	0	33	-1.0	-48.09	308.36	4.22	-43.87
CC(=O)[N-]S(=O)(=O)CCN1C(=O)C2=CC=CC=C2C1=O	REAL250004729918	0	31	-1.0	-54.91	294.27	0.90	-54.01
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCOCC1	REAL250004729919	0	33	-1.0	-56.84	296.23	1.28	-55.56
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004729920	0	28	-1.0	-58.41	275.61	1.76	-56.65
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004729921	0	26	-1.0	-61.22	263.06	1.44	-59.78
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC1	REAL250004729922	0	26	-1.0	-57.54	253.52	1.94	-55.60
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004729923	0	29	-1.0	-61.67	280.64	3.55	-58.12
CC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004729924	0	31	-1.0	-55.59	281.23	2.52	-53.07
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCCCC1	REAL250004729925	0	35	-1.0	-57.67	305.17	3.70	-53.97
CCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004729926	0	34	-1.0	-55.91	307.49	3.48	-52.43
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CSC=C1	REAL250004729927	0	26	-1.0	-60.35	271.80	2.40	-57.95
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C#N)C=CO1	REAL250004729928	0	29	-1.0	-60.13	281.37	2.25	-57.88
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004729929	0	33	-1.0	-58.00	298.36	3.69	-54.31
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004729930	0	26	-1.0	-60.90	263.38	1.44	-59.46
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC1	REAL250004729931	0	29	-1.0	-57.49	269.73	2.44	-55.05
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004729932	0	32	-1.0	-57.48	286.06	3.03	-54.45
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CS1	REAL250004729933	0	26	-1.0	-59.50	271.83	2.47	-57.03
CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004729934	0	34	-1.0	-54.39	296.20	3.04	-51.35
CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004729935	0	29	-1.0	-58.50	277.59	1.50	-57.00
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004729936	0	29	-1.0	-58.54	272.46	2.47	-56.07
CC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004729937	0	34	-1.0	-56.12	303.56	3.22	-52.90
CN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C#N)C=N1	REAL250004729938	0	29	-1.0	-59.81	285.04	1.22	-58.59
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004729939	0	33	-1.0	-57.24	297.03	3.58	-53.66
N#CCSCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004729940	0	27	-1.0	-58.05	286.93	2.22	-55.83
CN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004729941	0	30	-1.0	-61.47	284.71	3.39	-58.08
CSC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004729942	0	29	-1.0	-57.90	284.61	2.16	-55.74
CCSCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004729943	0	32	-1.0	-54.03	309.16	3.28	-50.75
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1COCCO1	REAL250004729944	0	31	-1.0	-57.96	288.12	0.55	-57.41
COCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004729945	0	32	-1.0	-57.39	298.13	1.00	-56.39
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004729946	0	32	-1.0	-59.09	297.78	2.21	-56.88
CCOCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004729947	0	35	-1.0	-57.40	320.01	1.96	-55.44
CC(C)OCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004729948	0	35	-1.0	-54.51	318.78	1.94	-52.57
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004729949	0	30	-1.0	-65.83	285.99	2.01	-63.82
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)COCC1CC1	REAL250004729950	0	33	-1.0	-59.06	309.25	3.08	-55.98
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CCCC1	REAL250004729951	0	35	-1.0	-57.02	306.20	3.79	-53.23
CC1CC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004729952	0	29	-1.0	-58.35	274.92	2.62	-55.73
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004729953	0	34	-1.0	-55.38	296.00	3.61	-51.77
CCCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004729954	0	37	-1.0	-55.72	329.01	4.26	-51.46
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004729955	0	32	-1.0	-62.83	303.50	-0.51	-63.34
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CCOC1CC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004729957	0	33	-1.0	-55.86	309.06	1.84	-54.02
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CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004729961	0	32	-1.0	-55.97	299.07	1.13	-54.84
CC(C)SCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004729962	0	32	-1.0	-57.58	305.80	3.10	-54.48
CSCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004729963	0	26	-1.0	-56.96	266.06	1.58	-55.38
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004729964	0	31	-1.0	-56.46	281.68	2.45	-54.01
CSCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004729965	0	29	-1.0	-53.75	287.71	2.40	-51.35
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004729966	0	31	-1.0	-56.75	283.44	2.36	-54.39
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004729967	0	28	-1.0	-55.86	263.54	1.82	-54.04
CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004729968	0	31	-1.0	-55.94	285.98	2.70	-53.24
CCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004729969	0	28	-1.0	-55.90	264.50	1.92	-53.98
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CCCSCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004729971	0	32	-1.0	-57.00	309.02	3.28	-53.72
CC(=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N)C1CC1	REAL250004729972	0	33	-1.0	-58.73	299.92	3.90	-54.83
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COC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004729974	0	29	-1.0	-58.75	275.94	1.26	-57.49
CCOC(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004729975	0	35	-1.0	-59.76	314.27	2.86	-56.90
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004729976	0	35	-1.0	-58.33	315.51	4.01	-54.32
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004729977	0	29	-1.0	-58.75	275.94	1.26	-57.49
CC(CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N)C1CC1	REAL250004729978	0	35	-1.0	-55.97	310.89	3.97	-52.00
CC(C)OCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004729979	0	32	-1.0	-58.90	297.85	2.24	-56.66
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COCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004729982	0	35	-1.0	-55.37	319.69	1.77	-53.60
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004729983	0	32	-1.0	-58.62	297.01	2.08	-56.54
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COC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004729985	0	32	-1.0	-57.54	295.82	1.79	-55.75
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004729986	0	37	-1.0	-55.70	320.98	3.94	-51.76
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N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CSC=N1	REAL250004729988	0	25	-1.0	-63.73	266.34	0.35	-63.38
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C#N)N=CO1	REAL250004729989	0	28	-1.0	-62.33	275.87	-1.22	-63.55
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C#N)CCCC1	REAL250004729990	0	35	-1.0	-58.36	305.40	3.56	-54.80
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COCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004729992	0	32	-1.0	-54.06	296.37	0.92	-53.14
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CSCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004729994	0	32	-1.0	-54.08	306.13	2.95	-51.13
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004729995	0	29	-1.0	-55.59	277.31	2.48	-53.11
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CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004729997	0	34	-1.0	-55.87	297.58	3.01	-52.86
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004729998	0	34	-1.0	-56.68	303.16	3.21	-53.47
CC(C)(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004729999	0	37	-1.0	-56.48	319.73	3.61	-52.87
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004730000	0	30	-1.0	-56.96	278.54	2.93	-54.03
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CCOC1	REAL250004730001	0	33	-1.0	-55.76	297.22	1.21	-54.55
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004730002	0	32	-1.0	-56.75	290.91	3.22	-53.53
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730003	0	37	-1.0	-54.56	310.40	3.53	-51.03
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730004	0	29	-1.0	-58.63	277.68	2.52	-56.11
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC1CCC1	REAL250004730005	0	35	-1.0	-56.28	312.73	4.00	-52.28
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004730006	0	28	-1.0	-58.68	270.76	1.02	-57.66
CC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N)C1CC1	REAL250004730007	0	32	-1.0	-56.44	293.51	3.30	-53.14
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C#N)CCC1	REAL250004730008	0	35	-1.0	-58.96	306.50	3.45	-55.51
CCOCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730009	0	32	-1.0	-54.20	298.52	1.19	-53.01
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C#N)CCC1	REAL250004730010	0	32	-1.0	-58.45	288.25	2.98	-55.47
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730011	0	32	-1.0	-55.91	298.83	3.26	-52.65
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CN1C=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C#N)=C1	REAL250004730013	0	30	-1.0	-66.46	289.81	3.05	-63.41
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C#N)CCCO1	REAL250004730014	0	33	-1.0	-59.93	297.72	1.32	-58.61
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C#N)COC1	REAL250004730015	0	33	-1.0	-58.01	298.20	1.07	-56.94
COCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730016	0	35	-1.0	-56.59	314.19	1.63	-54.96
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730017	0	35	-1.0	-58.07	307.21	3.80	-54.27
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730018	0	29	-1.0	-59.67	273.43	2.52	-57.15
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004730019	0	33	-1.0	-58.99	300.83	3.88	-55.11
CCC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730020	0	37	-1.0	-56.51	313.58	3.70	-52.81
CCC(=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N)CC	REAL250004730021	0	35	-1.0	-58.04	312.78	3.96	-54.08
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004730022	0	30	-1.0	-52.09	285.84	2.76	-49.33
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C#N)C1	REAL250004730023	0	32	-1.0	-57.43	289.46	3.04	-54.39
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C#N)CC1	REAL250004730024	0	29	-1.0	-58.02	273.21	2.61	-55.41
CSC=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730025	0	27	-1.0	-57.59	278.68	2.06	-55.53
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730026	0	32	-1.0	-57.65	290.12	3.15	-54.50
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730027	0	35	-1.0	-54.68	315.01	1.56	-53.12
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004730028	0	29	-1.0	-58.48	283.77	2.27	-56.21
CSC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730029	0	32	-1.0	-57.75	303.56	2.97	-54.78
CCC(SC)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730030	0	32	-1.0	-58.08	302.03	3.24	-54.84
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCCCO1	REAL250004730031	0	33	-1.0	-60.60	297.25	2.54	-58.06
CCC(C)OCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730032	0	35	-1.0	-59.36	318.61	3.04	-56.32
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730033	0	32	-1.0	-57.66	290.12	3.15	-54.51
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C#N)COC1	REAL250004730034	0	30	-1.0	-53.20	280.25	0.28	-52.92
CC1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730035	0	35	-1.0	-57.27	301.31	3.52	-53.75
CC(C)(C)OCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730036	0	35	-1.0	-59.61	311.88	2.63	-56.98
C#CCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730037	0	33	-1.0	-55.80	313.24	4.01	-51.79
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C#N)OC=N1	REAL250004730038	0	28	-1.0	-58.22	275.74	-1.24	-59.46
C#CCOCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004730039	0	31	-1.0	-54.98	304.27	1.74	-53.24
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C#N)C1	REAL250004730040	0	35	-1.0	-57.87	306.70	3.66	-54.21
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CC(C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1)=C1CC1	REAL250004736464	0	29	-1.0	-48.50	286.53	3.69	-44.81
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CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004736470	0	32	-1.0	-48.14	302.98	4.27	-43.87
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CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C)C=C1	REAL250004736588	0	33	-1.0	-50.14	284.53	2.90	-47.24
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCCC2)C=C1	REAL250004736589	0	37	-1.0	-52.04	308.48	4.07	-47.97
CCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736590	0	36	-1.0	-50.25	310.80	3.85	-46.40
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CSC=C2)C=C1	REAL250004736591	0	28	-1.0	-54.58	275.13	2.77	-51.81
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)C=CO1	REAL250004736592	0	31	-1.0	-54.22	284.70	2.62	-51.60
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2C=CCC2)C=C1	REAL250004736593	0	35	-1.0	-52.57	301.67	4.06	-48.51
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC=C2)C=C1	REAL250004736594	0	28	-1.0	-55.17	266.68	1.81	-53.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC2)C=C1	REAL250004736595	0	31	-1.0	-51.92	273.05	2.81	-49.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC2)C=C1	REAL250004736596	0	34	-1.0	-51.98	289.38	3.40	-48.58
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2C)C=C1	REAL250004736597	0	34	-1.0	-54.71	299.98	4.59	-50.12
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CCCC2)C=C1	REAL250004736598	0	40	-1.0	-50.84	332.03	4.90	-45.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(F)=C2)C=C1	REAL250004736599	0	31	-1.0	-53.18	290.36	3.99	-49.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CS2)C=C1	REAL250004736600	0	28	-1.0	-53.68	275.14	2.85	-50.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C)C=C1	REAL250004736601	0	36	-1.0	-49.02	299.50	3.41	-45.61
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)C=NN1C	REAL250004736602	0	34	-1.0	-54.70	303.90	2.08	-52.62
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(C)=N2)C=C1	REAL250004736603	0	33	-1.0	-59.61	301.38	2.63	-56.98
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(C)=C2)C=C1	REAL250004736604	0	34	-1.0	-56.36	305.35	4.59	-51.77
CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736605	0	31	-1.0	-52.72	280.88	1.87	-50.85
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004736606	0	31	-1.0	-52.74	275.80	2.83	-49.91
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)C)C=C1	REAL250004736607	0	36	-1.0	-50.51	306.87	3.59	-46.92
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2)C=C1	REAL250004736608	0	31	-1.0	-54.06	288.35	1.59	-52.47
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC=CCC2)C=C1	REAL250004736609	0	35	-1.0	-51.45	300.32	3.96	-47.49
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)=C(C)O1	REAL250004736610	0	34	-1.0	-54.68	306.61	3.44	-51.24
CCOC1CC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740461	0	35	-1.0	-50.17	314.32	2.78	-47.39
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740462	0	32	-1.0	-46.45	292.26	3.09	-43.36
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740463	0	34	-1.0	-48.84	307.17	0.61	-48.23
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)O1	REAL250004740464	0	31	-1.0	-55.43	290.20	3.22	-52.21
C=CCSCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740465	0	32	-1.0	-51.32	305.57	3.98	-47.34
CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)OC=C1	REAL250004740466	0	31	-1.0	-55.02	286.18	3.04	-51.98
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)N1C	REAL250004740467	0	35	-1.0	-56.50	309.24	4.82	-51.68
O=C(CCC1=CC=CO1)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740468	0	34	-1.0	-50.34	310.40	3.99	-46.35
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740469	0	33	-1.0	-49.64	306.97	3.25	-46.39
O=C(COC1CCCC1)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740470	0	38	-1.0	-53.55	327.76	4.36	-49.19
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740471	0	37	-1.0	-48.47	327.76	1.43	-47.04
O=C(CCN1C=CC=N1)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740472	0	34	-1.0	-49.90	310.64	3.06	-46.84
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740473	0	34	-1.0	-59.35	304.51	2.11	-57.24
CC(C)SCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740474	0	34	-1.0	-51.76	311.04	4.04	-47.72
CSCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740475	0	28	-1.0	-51.24	271.30	2.52	-48.72
CCC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740476	0	33	-1.0	-50.80	286.91	3.39	-47.41
CSCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740477	0	31	-1.0	-48.07	292.97	3.33	-44.74
CC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740478	0	33	-1.0	-51.16	288.67	3.30	-47.86
CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740479	0	33	-1.0	-50.18	291.23	3.64	-46.54
CCCCCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740480	0	42	-1.0	-49.86	355.73	5.98	-43.88
O=C(CC1CC1)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740481	0	31	-1.0	-50.57	279.17	3.63	-46.94
CCCSCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740482	0	34	-1.0	-51.18	314.26	4.21	-46.97
CC(=CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1)C1CC1	REAL250004740483	0	35	-1.0	-52.40	305.83	4.79	-47.61
O=C(C=C1CCCC1)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740484	0	35	-1.0	-54.19	303.67	4.67	-49.52
COC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740485	0	31	-1.0	-53.05	280.94	2.10	-50.95
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)=C1	REAL250004740486	0	34	-1.0	-50.93	306.74	3.23	-47.70
CCOC(CC)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740487	0	37	-1.0	-52.58	324.07	3.88	-48.70
CC(C)COC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740488	0	40	-1.0	-53.91	344.64	4.50	-49.41
CCCC(C)=CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740489	0	37	-1.0	-52.01	320.75	4.90	-47.11
CS(=O)(=O)CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740490	0	30	-1.0	-65.33	289.77	-0.80	-66.13
CC(OCC1CC1)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740491	0	38	-1.0	-54.05	334.47	4.62	-49.43
COC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740492	0	31	-1.0	-53.05	280.94	2.10	-50.95
CC(CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1)C1CC1	REAL250004740493	0	37	-1.0	-49.92	316.12	4.87	-45.05
CC(C)OCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740494	0	34	-1.0	-53.19	303.09	3.05	-50.14
C=CCCOCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740495	0	35	-1.0	-52.44	317.12	3.68	-48.76
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C1CNC(=O)C1	REAL250004740496	0	32	-1.0	-47.11	288.77	-0.33	-47.44
CCCOCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740497	0	34	-1.0	-52.73	304.31	3.11	-49.62
CCCCOC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740498	0	40	-1.0	-53.40	346.03	4.59	-48.81
CC(C)CCOCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740499	0	40	-1.0	-52.52	343.38	4.41	-48.11
COCCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740500	0	37	-1.0	-49.61	324.91	2.71	-46.90
C=CCCOC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740501	0	38	-1.0	-53.44	337.35	4.37	-49.07
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)S1	REAL250004740502	0	30	-1.0	-52.81	293.96	2.26	-50.55
CCC(OC)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740503	0	34	-1.0	-51.88	302.51	2.88	-49.00
CN1N=CC=C1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740504	0	31	-1.0	-49.93	284.80	2.65	-47.28
CN1C=C(CC(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C=N1	REAL250004740505	0	34	-1.0	-53.43	311.06	2.87	-50.56
CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740506	0	36	-1.0	-52.05	302.89	3.79	-48.26
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C1CCCCCC1	REAL250004740507	0	40	-1.0	-51.64	321.20	5.05	-46.59
COC(C)CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740508	0	34	-1.0	-51.99	301.05	2.64	-49.35
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CCOCC1	REAL250004740509	0	38	-1.0	-50.49	315.26	2.60	-47.89
CCCC(C)CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740510	0	39	-1.0	-49.76	326.19	4.84	-44.92
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740511	0	42	-1.0	-50.16	343.49	5.36	-44.80
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C1CCCOC1	REAL250004740512	0	35	-1.0	-49.38	301.41	2.25	-47.13
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C1=CSC=N1	REAL250004740513	0	27	-1.0	-57.32	271.58	1.31	-56.01
CCC=C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740514	0	34	-1.0	-53.57	299.25	4.29	-49.28
CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)N=CO1	REAL250004740515	0	30	-1.0	-55.54	282.69	-0.27	-55.81
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CCCC1	REAL250004740516	0	37	-1.0	-52.81	310.62	4.49	-48.32
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C1=COC=N1	REAL250004740517	0	27	-1.0	-55.73	263.12	-1.09	-56.82
O=C(CC1=CCCCC1)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740518	0	38	-1.0	-51.47	324.13	5.30	-46.17
CC(C)(C)CCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740519	0	42	-1.0	-50.42	346.47	5.33	-45.09
CCC(CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1)C(C)C	REAL250004740520	0	42	-1.0	-50.34	331.68	4.94	-45.40
COCC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740521	0	34	-1.0	-48.46	301.62	1.85	-46.61
C=CCOCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740522	0	32	-1.0	-53.12	295.72	2.89	-50.23
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740523	0	34	-1.0	-55.14	308.40	2.76	-52.38
CCN1C=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C=N1	REAL250004740524	0	34	-1.0	-53.91	311.80	3.06	-50.85
CCCCOCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740525	0	37	-1.0	-52.61	325.81	3.89	-48.72
O=C(CC1CCOCC1)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740526	0	38	-1.0	-49.69	319.15	2.93	-46.76
CSCC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740527	0	34	-1.0	-48.45	311.38	3.89	-44.56
C=CCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740528	0	31	-1.0	-49.77	282.55	3.42	-46.35
CC1CCCC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004740529	0	40	-1.0	-52.18	331.25	5.25	-46.93
O=C(CCC1CC1)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740530	0	34	-1.0	-50.30	301.35	4.42	-45.88
CC(C)C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740531	0	36	-1.0	-50.13	302.81	3.92	-46.21
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C1CCSCC1	REAL250004740532	0	35	-1.0	-48.79	309.81	4.37	-44.42
CC(C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1)C(C)(C)C	REAL250004740533	0	39	-1.0	-49.24	314.71	4.23	-45.01
COC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740534	0	34	-1.0	-54.50	294.68	2.50	-52.00
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C1CC2CCC1O2	REAL250004740535	0	36	-1.0	-56.11	306.30	2.54	-53.57
CCCC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740536	0	36	-1.0	-51.06	308.41	4.15	-46.91
CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)N=NN1C	REAL250004740537	0	33	-1.0	-56.58	301.79	1.18	-55.40
CC(C)(C)CCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740538	0	39	-1.0	-50.64	324.97	4.55	-46.09
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C1CC=CC1	REAL250004740539	0	32	-1.0	-51.10	283.77	3.87	-47.23
CCC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)N=CO1	REAL250004740540	0	33	-1.0	-56.18	302.60	0.47	-55.71
O=C(CC1CCOC1)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740541	0	35	-1.0	-50.43	303.19	2.20	-48.23
CC1CCC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CC1	REAL250004740542	0	40	-1.0	-52.14	324.72	5.05	-47.09
CC(C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1)C1=CC=CO1	REAL250004740543	0	34	-1.0	-53.78	309.08	4.29	-49.49
O=C(CC1CCC1)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740544	0	34	-1.0	-50.94	296.15	4.16	-46.78
CCC(C)(C)CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740545	0	39	-1.0	-48.71	315.66	4.37	-44.34
CCC=CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740546	0	31	-1.0	-52.58	282.91	3.47	-49.11
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740547	0	33	-1.0	-51.56	297.07	3.34	-48.22
CC(C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1)C1CCCC1	REAL250004740548	0	40	-1.0	-52.02	330.13	5.24	-46.78
CCC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CC1	REAL250004740549	0	34	-1.0	-53.38	300.97	4.09	-49.29
CC1=CSC=C1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740550	0	31	-1.0	-53.43	293.92	4.00	-49.43
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)O1	REAL250004740551	0	34	-1.0	-55.92	308.09	3.86	-52.06
O=C(CCC1CCC1)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740552	0	37	-1.0	-50.48	317.96	4.94	-45.54
C=CCOCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740553	0	38	-1.0	-51.84	338.17	3.47	-48.37
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C1=COCC1	REAL250004740554	0	30	-1.0	-52.65	275.99	1.95	-50.70
O=C(CCC(F)(F)F)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740555	0	30	-1.0	-44.88	287.87	3.25	-41.63
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CCC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CCC1	REAL250004740560	0	37	-1.0	-53.64	311.98	4.39	-49.25
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CCOCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740562	0	34	-1.0	-48.21	303.77	2.13	-46.08
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CCC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)COC1	REAL250004740576	0	35	-1.0	-52.52	303.44	2.00	-50.52
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CCCC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CCC1	REAL250004740586	0	40	-1.0	-54.15	332.85	5.18	-48.97
CCC(=CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1)CC	REAL250004740587	0	37	-1.0	-51.67	318.01	4.82	-46.85
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CC1CCC(CC(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004740589	0	40	-1.0	-50.78	331.56	5.32	-45.46
CC1CCC(=CC(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004740590	0	38	-1.0	-53.75	324.50	5.30	-48.45
CC(C)C1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CC1	REAL250004740591	0	37	-1.0	-53.92	314.09	4.45	-49.47
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CC1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004740594	0	34	-1.0	-51.91	295.96	4.03	-47.88
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CC1	REAL250004740595	0	31	-1.0	-52.32	278.45	3.56	-48.76
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CCCC(C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1)C(C)C	REAL250004740606	0	42	-1.0	-50.86	339.56	5.76	-45.10
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CSC(C)CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740610	0	34	-1.0	-52.27	308.79	3.87	-48.40
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CCC(SC)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740612	0	34	-1.0	-48.86	310.13	3.97	-44.89
CC1(OCC(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CCC1	REAL250004740613	0	38	-1.0	-54.43	325.42	4.12	-50.31
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CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CCC1	REAL250004740615	0	35	-1.0	-54.50	304.52	4.68	-49.82
CCC(C)OCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740616	0	37	-1.0	-53.51	323.85	3.85	-49.66
CC1(C)CC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740617	0	34	-1.0	-51.67	295.35	4.03	-47.64
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CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)COC1	REAL250004740620	0	32	-1.0	-48.02	285.48	1.22	-46.80
CC1CCCC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740621	0	37	-1.0	-52.07	307.33	4.45	-47.62
CC(C)(C)OCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740622	0	37	-1.0	-53.80	317.11	3.44	-50.36
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C#CCCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740624	0	35	-1.0	-50.04	318.51	4.94	-45.10
COCC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CC1	REAL250004740625	0	35	-1.0	-55.40	309.31	3.31	-52.09
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CC(C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1)=C1CCCC1	REAL250004740629	0	38	-1.0	-54.52	321.08	5.45	-49.07
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CCC(CC)C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740631	0	42	-1.0	-51.15	335.08	5.05	-46.10
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CC1CCC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004740633	0	37	-1.0	-51.93	312.93	4.60	-47.33
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CCC(C)(CC)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740636	0	39	-1.0	-52.79	318.83	4.25	-48.54
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COC(=O)C1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CC1	REAL250004740639	0	34	-1.0	-50.28	311.30	3.81	-46.47
CC#CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740640	0	35	-1.0	-52.55	318.84	5.11	-47.44
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CCOC1	REAL250004740641	0	35	-1.0	-48.86	301.71	1.89	-46.97
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COC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CCC1	REAL250004740644	0	35	-1.0	-51.39	302.84	2.32	-49.07
CC(=O)NCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740645	0	31	-1.0	-48.09	286.90	-0.22	-48.31
CC1=NSC=C1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740646	0	30	-1.0	-47.16	287.96	2.62	-44.54
CN1CCOCC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740647	0	37	-1.0	-50.55	314.91	-0.22	-50.77
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CCCOC1	REAL250004740648	0	38	-1.0	-54.50	316.46	2.74	-51.76
C#CCCCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740649	0	38	-1.0	-51.66	340.01	5.72	-45.94
CC1(C)CCC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004740650	0	40	-1.0	-52.06	332.47	5.11	-46.95
COC(C)CCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740651	0	37	-1.0	-51.48	322.95	2.70	-48.78
CCC(C)C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740652	0	39	-1.0	-50.70	320.98	4.55	-46.15
CC(C)OCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740653	0	40	-1.0	-51.82	345.54	3.64	-48.18
CN1C(=O)CC[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740654	0	35	-1.0	-52.51	312.58	2.46	-50.05
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COC1(CC(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CCC1	REAL250004740656	0	38	-1.0	-53.75	321.45	3.06	-50.69
CC1OCCCC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740657	0	38	-1.0	-53.65	314.61	3.62	-50.03
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CC1(CC(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CC1	REAL250004740659	0	34	-1.0	-50.25	299.17	4.10	-46.15
CCC(C)CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740660	0	36	-1.0	-49.94	304.69	4.09	-45.85
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CCCCC1	REAL250004740661	0	40	-1.0	-52.43	323.76	4.94	-47.49
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740662	0	31	-1.0	-52.31	280.13	3.55	-48.76
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CC(=O)N1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004740664	0	35	-1.0	-51.35	316.27	1.89	-49.46
CC1=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)=CO1	REAL250004740665	0	31	-1.0	-55.55	290.51	3.22	-52.33
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CC(C)C1(C)CC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740667	0	40	-1.0	-52.10	327.11	5.11	-46.99
CC1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CO1	REAL250004740668	0	35	-1.0	-51.32	303.41	2.20	-49.12
CC(C)C(F)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740669	0	33	-1.0	-50.79	295.50	3.42	-47.37
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740670	0	34	-1.0	-50.29	306.61	3.50	-46.79
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COC(C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1)C(C)C	REAL250004740674	0	37	-1.0	-51.57	316.70	4.10	-47.47
CN1CCC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1=O	REAL250004740675	0	35	-1.0	-58.48	310.23	2.05	-56.43
CC1(C)CCCC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740676	0	40	-1.0	-52.81	326.93	4.96	-47.85
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CNC(=O)C1	REAL250004740677	0	35	-1.0	-54.63	308.22	0.20	-54.43
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CCC1=NC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)=CO1	REAL250004740679	0	33	-1.0	-55.54	306.59	0.41	-55.13
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740680	0	31	-1.0	-52.35	280.13	3.55	-48.80
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CC(=O)CCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740682	0	35	-1.0	-59.33	314.44	3.55	-55.78
CC1CCCC1CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740683	0	40	-1.0	-51.32	325.82	5.10	-46.22
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CCOCC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CC1	REAL250004740687	0	38	-1.0	-55.52	331.16	4.30	-51.22
CC1CC(C)C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)O1	REAL250004740688	0	38	-1.0	-55.99	319.78	4.26	-51.73
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740689	0	42	-1.0	-53.05	340.32	5.02	-48.03
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CCCCC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740691	0	39	-1.0	-50.98	329.91	4.93	-46.05
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COC(C)(C)CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740694	0	37	-1.0	-53.17	310.79	3.19	-49.98
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CC(C)(C#N)CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740696	0	34	-1.0	-42.07	300.72	3.50	-38.57
CCC(C)(OC)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740697	0	37	-1.0	-50.46	311.27	2.33	-48.13
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1)[NH+](C)C	REAL250004740698	0	42	0.0	-42.54	328.21	4.30	-38.24
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1)N(C)C	REAL250004740698	1	41	-1.0	-49.09	329.68	2.36	-46.73
CCC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C=CO1	REAL250004740699	0	34	-1.0	-54.36	308.10	3.93	-50.43
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CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C=CN1C	REAL250004740701	0	35	-1.0	-60.40	311.07	4.47	-55.93
CC1COCCC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740702	0	38	-1.0	-48.51	311.26	2.62	-45.89
CC1=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)=NS1	REAL250004740703	0	30	-1.0	-56.17	292.80	2.65	-53.52
CSC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CCC1	REAL250004740704	0	35	-1.0	-50.71	316.73	4.51	-46.20
O=C(CCC(F)F)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740705	0	30	-1.0	-49.10	282.40	3.13	-45.97
CC=C(CC)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740706	0	34	-1.0	-53.95	299.64	4.16	-49.79
O=C(CC1OCCCO1)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740707	0	36	-1.0	-52.39	313.56	2.43	-49.96
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COC(C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1)C1CC1	REAL250004740709	0	35	-1.0	-54.05	308.49	3.64	-50.41
CC1=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)=CC=N1	REAL250004740710	0	33	-1.0	-51.59	302.64	3.33	-48.26
CC(C)(C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1)C(F)F	REAL250004740711	0	33	-1.0	-47.31	298.29	3.49	-43.82
COC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CCCC1	REAL250004740712	0	38	-1.0	-51.99	317.79	2.92	-49.07
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740713	0	40	-1.0	-54.03	333.98	3.96	-50.07
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O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C1=C(Cl)OC=C1	REAL250004740715	0	28	-1.0	-52.98	283.28	2.95	-50.03
CSC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CC1	REAL250004740716	0	32	-1.0	-50.68	303.25	3.94	-46.74
CCC(C)CCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740717	0	39	-1.0	-50.27	327.03	4.81	-45.46
CCC1OCCC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740718	0	38	-1.0	-51.68	319.77	2.85	-48.83
CN1C(=O)CCC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740719	0	35	-1.0	-52.12	312.60	2.45	-49.67
CC1(C)CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004740720	0	37	-1.0	-51.77	310.05	4.36	-47.41
CC1=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)=CS1	REAL250004740721	0	31	-1.0	-55.24	298.89	4.17	-51.07
CC1=COC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)=C1C	REAL250004740722	0	34	-1.0	-55.45	307.52	3.71	-51.74
O=C(COC(F)F)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740723	0	28	-1.0	-50.87	272.56	1.71	-49.16
COCC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CCC1	REAL250004740724	0	38	-1.0	-55.18	324.77	3.51	-51.67
CN1N=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)=N1	REAL250004740725	0	30	-1.0	-53.22	284.62	0.53	-52.69
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740726	0	34	-1.0	-56.18	312.47	3.84	-52.34
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CC=CCC1	REAL250004740727	0	38	-1.0	-51.26	318.63	4.88	-46.38
CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C=CS1	REAL250004740728	0	31	-1.0	-53.48	295.17	4.10	-49.38
O=C(CC1CCC2CC21)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740729	0	38	-1.0	-50.83	319.85	5.37	-45.46
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740730	0	34	-1.0	-52.54	301.53	4.32	-48.22
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C1CC1(F)F	REAL250004740731	0	28	-1.0	-49.73	271.76	3.03	-46.70
CC(C)(C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1)C1CCC1	REAL250004740732	0	40	-1.0	-53.00	327.29	4.99	-48.01
O=C(CSC(F)F)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740733	0	28	-1.0	-49.21	284.45	2.93	-46.28
CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740734	0	40	-1.0	-52.65	340.46	5.61	-47.04
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740735	0	36	-1.0	-49.61	316.27	2.69	-46.92
CC(C)CCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740736	0	39	-1.0	-50.31	330.30	4.93	-45.38
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CCC1CCCC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740738	0	40	-1.0	-53.18	332.14	5.28	-47.90
C#CCOC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740739	0	33	-1.0	-55.48	308.82	3.56	-51.92
CCC(C)=CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740740	0	34	-1.0	-52.14	299.25	4.12	-48.02
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CC1CCCC1(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740742	0	40	-1.0	-52.88	325.06	5.33	-47.55
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740743	0	34	-1.0	-50.89	297.43	3.70	-47.19
O=C(CSC1CC1)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740744	0	32	-1.0	-51.54	303.35	4.25	-47.29
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)[C@H]1C[C@@H]1C1CC1	REAL250004740745	0	35	-1.0	-52.81	312.43	5.12	-47.69
CCN1N=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)=N1	REAL250004740746	0	33	-1.0	-53.36	306.43	1.36	-52.00
CNC(=O)NCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740747	0	36	-1.0	-57.68	323.90	-0.93	-58.61
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740748	0	37	-1.0	-51.66	317.83	4.39	-47.27
CCC1CC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740749	0	34	-1.0	-52.54	301.54	4.31	-48.23
CC(C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1)C(C)(F)F	REAL250004740750	0	33	-1.0	-55.95	296.34	3.51	-52.44
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740751	0	33	-1.0	-46.50	301.64	2.10	-44.40
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CC1=CSC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)=C1	REAL250004740755	0	31	-1.0	-53.92	298.69	4.08	-49.84
CCCC(OC)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740756	0	37	-1.0	-52.03	324.01	3.66	-48.37
CN1C=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)=N1	REAL250004740757	0	31	-1.0	-61.71	289.73	2.16	-59.55
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COCC(C)C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740759	0	40	-1.0	-51.31	335.53	3.01	-48.30
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740760	0	37	-1.0	-52.35	323.03	5.09	-47.26
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COC(C)(C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1)C1CC1	REAL250004740762	0	38	-1.0	-55.19	318.02	4.22	-50.97
CC1=NC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)=C(C)O1	REAL250004740763	0	33	-1.0	-56.17	303.10	0.43	-55.74
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CC(C)(CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1)C1CC1	REAL250004740765	0	40	-1.0	-48.47	325.13	5.14	-43.33
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CC1CC1CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740768	0	34	-1.0	-50.94	300.55	4.30	-46.64
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C#CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740771	0	35	-1.0	-50.21	312.13	4.38	-45.83
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CC(C)(C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1)C1CC1	REAL250004740775	0	37	-1.0	-52.45	312.20	4.54	-47.91
CC1(CC(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CCCC1	REAL250004740776	0	40	-1.0	-49.92	325.95	5.12	-44.80
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CCOC1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004740778	0	38	-1.0	-54.31	330.25	3.32	-50.99
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CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741076	0	32	-1.0	-50.91	300.56	2.28	-48.63
CCOCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741077	0	35	-1.0	-49.19	322.74	2.05	-47.14
CC(C)OCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741078	0	35	-1.0	-46.17	321.54	2.02	-44.15
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741079	0	30	-1.0	-57.04	288.72	2.10	-54.94
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CC1CC1C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741082	0	29	-1.0	-49.87	277.64	2.70	-47.17
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741083	0	34	-1.0	-47.65	300.54	3.77	-43.88
CCCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741084	0	37	-1.0	-47.47	331.74	4.35	-43.12
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741085	0	32	-1.0	-54.91	306.55	-0.44	-55.35
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CCOC1CC1C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741087	0	33	-1.0	-47.84	311.84	1.92	-45.92
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741088	0	32	-1.0	-46.39	304.96	-0.24	-46.63
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)O1	REAL250004741089	0	29	-1.0	-52.73	287.72	2.35	-50.38
C=CCSCC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741090	0	30	-1.0	-48.82	303.07	3.13	-45.69
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)OC=C1	REAL250004741091	0	29	-1.0	-52.51	283.69	2.21	-50.30
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741092	0	32	-1.0	-57.05	303.35	1.30	-55.75
CC(C)SCC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741093	0	32	-1.0	-49.29	308.52	3.20	-46.09
CSCC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741094	0	26	-1.0	-48.83	268.79	1.67	-47.16
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741095	0	31	-1.0	-48.24	284.43	2.55	-45.69
CSCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741096	0	29	-1.0	-45.51	290.45	2.48	-43.03
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741097	0	31	-1.0	-48.57	286.17	2.44	-46.13
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741098	0	28	-1.0	-47.90	266.28	1.90	-46.00
CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741099	0	31	-1.0	-47.73	288.73	2.79	-44.94
CCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741100	0	28	-1.0	-47.68	267.22	2.01	-45.67
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CC2)=C1	REAL250004741101	0	29	-1.0	-48.34	276.67	2.78	-45.56
CCCSCC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741102	0	32	-1.0	-48.72	311.76	3.36	-45.36
CC(=CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1)C1CC1	REAL250004741103	0	33	-1.0	-49.78	303.33	3.99	-45.79
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COC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741105	0	29	-1.0	-50.59	278.70	1.32	-49.27
CCOC(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741106	0	35	-1.0	-50.98	321.63	3.12	-47.86
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741107	0	35	-1.0	-49.20	318.40	4.09	-45.11
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741108	0	29	-1.0	-50.59	278.70	1.32	-49.27
CC(CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1)C1CC1	REAL250004741109	0	35	-1.0	-47.40	313.62	4.06	-43.34
CC(C)OCC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741110	0	32	-1.0	-50.53	300.60	2.32	-48.21
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CCCOCC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741113	0	32	-1.0	-50.15	301.82	2.39	-47.76
COCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741114	0	35	-1.0	-47.18	322.41	1.86	-45.32
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741115	0	32	-1.0	-50.67	295.34	2.01	-48.66
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CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741117	0	34	-1.0	-49.33	300.38	2.93	-46.40
COC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741118	0	32	-1.0	-49.76	298.55	1.87	-47.89
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741119	0	37	-1.0	-47.30	323.69	4.03	-43.27
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCCOC2)=C1	REAL250004741120	0	33	-1.0	-46.94	298.93	1.39	-45.55
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CSC=N2)=C1	REAL250004741121	0	25	-1.0	-54.54	269.08	0.43	-54.11
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741122	0	32	-1.0	-50.82	296.75	3.42	-47.40
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)N=CO1	REAL250004741123	0	28	-1.0	-53.29	278.65	-1.14	-54.43
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)CCCC1	REAL250004741124	0	35	-1.0	-50.10	308.11	3.63	-46.47
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=COC=N2)=C1	REAL250004741125	0	25	-1.0	-53.18	260.63	-1.96	-55.14
COCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741126	0	32	-1.0	-46.04	299.11	1.00	-45.04
C=CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741127	0	30	-1.0	-50.40	293.22	2.16	-48.24
CCCCOCC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741128	0	35	-1.0	-50.01	323.32	3.17	-46.84
CSCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741129	0	32	-1.0	-45.97	308.89	3.04	-42.93
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741130	0	29	-1.0	-47.24	280.03	2.57	-44.67
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC2CC2)=C1	REAL250004741131	0	32	-1.0	-47.72	298.85	3.57	-44.15
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741132	0	34	-1.0	-47.68	300.30	3.10	-44.58
CC(C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1)C(C)(C)C	REAL250004741133	0	37	-1.0	-46.81	312.22	3.47	-43.34
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741134	0	32	-1.0	-51.74	292.20	1.77	-49.97
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741135	0	34	-1.0	-48.63	305.90	3.30	-45.33
CC(C)(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741136	0	37	-1.0	-48.03	322.46	3.70	-44.33
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC=CC2)=C1	REAL250004741137	0	30	-1.0	-48.18	281.23	3.03	-45.15
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CCOC2)=C1	REAL250004741138	0	33	-1.0	-48.12	299.96	1.30	-46.82
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CCC2)=C1	REAL250004741139	0	32	-1.0	-48.45	293.64	3.31	-45.14
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741140	0	37	-1.0	-46.37	313.15	3.61	-42.76
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741141	0	29	-1.0	-49.89	280.42	2.61	-47.28
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)CC1	REAL250004741142	0	32	-1.0	-50.71	298.78	3.22	-47.49
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC2CCC2)=C1	REAL250004741143	0	35	-1.0	-47.95	315.47	4.09	-43.86
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=COCC2)=C1	REAL250004741144	0	28	-1.0	-50.22	273.50	1.11	-49.11
CC(C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1)C1CC1	REAL250004741145	0	32	-1.0	-48.86	295.61	3.35	-45.51
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)CCC1	REAL250004741146	0	35	-1.0	-50.90	309.50	3.54	-47.36
CCOCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741147	0	32	-1.0	-45.86	301.27	1.28	-44.58
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)CCC1	REAL250004741148	0	32	-1.0	-50.12	291.64	3.09	-47.03
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741149	0	32	-1.0	-47.63	301.55	3.35	-44.28
CCCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)CC1	REAL250004741150	0	35	-1.0	-51.18	320.14	3.97	-47.21
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CCCC2)=C1	REAL250004741151	0	30	-1.0	-51.55	283.79	3.13	-48.42
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)=C1	REAL250004741152	0	30	-1.0	-57.19	292.56	3.14	-54.05
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C=C2CCC2)=C1	REAL250004741153	0	30	-1.0	-51.36	284.92	3.24	-48.12
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)CCCO1	REAL250004741154	0	33	-1.0	-51.58	300.46	1.40	-50.18
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)COC1	REAL250004741155	0	33	-1.0	-50.28	300.96	1.15	-49.13
COCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741156	0	35	-1.0	-48.53	316.91	1.72	-46.81
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741157	0	35	-1.0	-49.35	309.96	3.88	-45.47
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741158	0	29	-1.0	-51.09	276.18	2.61	-48.48
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC23CCC3)=C1	REAL250004741159	0	33	-1.0	-50.35	303.57	3.97	-46.38
CCC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741160	0	37	-1.0	-48.00	320.22	3.88	-44.12
CCC(=CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1)CC	REAL250004741161	0	35	-1.0	-49.17	315.52	4.04	-45.13
CC(C)C1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)CC1	REAL250004741162	0	35	-1.0	-50.62	310.00	3.70	-46.92
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCSC2)=C1	REAL250004741163	0	30	-1.0	-44.41	288.59	2.85	-41.56
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)C1	REAL250004741164	0	32	-1.0	-49.03	292.21	3.12	-45.91
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)CC1	REAL250004741165	0	29	-1.0	-49.82	275.97	2.69	-47.13
CSC=CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741166	0	27	-1.0	-48.88	281.42	2.15	-46.73
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741167	0	32	-1.0	-49.08	292.87	3.24	-45.84
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741168	0	35	-1.0	-46.58	317.76	1.64	-44.94
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2=CC=CO2)=C1	REAL250004741169	0	29	-1.0	-49.98	286.49	2.37	-47.61
CSC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741170	0	32	-1.0	-50.18	306.29	3.06	-47.12
CCC(SC)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741171	0	32	-1.0	-46.37	307.64	3.10	-43.27
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCCCO2)=C1	REAL250004741172	0	33	-1.0	-51.96	299.98	2.62	-49.34
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)CCC1	REAL250004741173	0	33	-1.0	-51.78	302.01	3.84	-47.94
CCC(C)OCC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741174	0	35	-1.0	-50.86	321.37	3.13	-47.73
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741175	0	32	-1.0	-49.02	292.86	3.24	-45.78
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)COC1	REAL250004741176	0	30	-1.0	-45.64	282.97	0.37	-45.27
CC1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741177	0	35	-1.0	-49.88	308.58	3.78	-46.10
CC(C)(C)OCC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741178	0	35	-1.0	-51.07	314.63	2.72	-48.35
C#CCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741179	0	33	-1.0	-47.62	316.01	4.09	-43.53
COCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)CC1	REAL250004741180	0	33	-1.0	-52.62	306.79	2.46	-50.16
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)OC=N1	REAL250004741181	0	28	-1.0	-49.47	278.46	-1.16	-50.63
C#CCOCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741182	0	31	-1.0	-46.71	307.06	1.82	-44.89
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)C1	REAL250004741183	0	35	-1.0	-49.11	309.76	3.73	-45.38
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2)=C1	REAL250004741184	0	27	-1.0	-44.73	273.29	1.65	-43.08
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741185	0	37	-1.0	-50.06	316.31	3.40	-46.66
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CCOCC2)=C1	REAL250004741186	0	31	-1.0	-50.56	290.45	1.44	-49.12
CC#CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741187	0	33	-1.0	-50.09	316.32	4.26	-45.83
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)CCOC1	REAL250004741188	0	33	-1.0	-46.26	299.22	1.03	-45.23
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2C=CCCC2)=C1	REAL250004741189	0	33	-1.0	-49.15	299.38	3.68	-45.47
COC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)CCC1	REAL250004741190	0	33	-1.0	-49.08	300.81	1.46	-47.62
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741191	0	29	-1.0	-45.96	284.43	-1.08	-47.04
COC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741192	0	35	-1.0	-48.81	320.44	1.85	-46.96
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741193	0	37	-1.0	-47.86	318.31	3.73	-44.13
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741194	0	30	-1.0	-49.20	294.51	3.31	-45.89
CC1(CC(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)CC1	REAL250004741195	0	32	-1.0	-47.79	296.67	3.27	-44.52
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741196	0	34	-1.0	-47.48	302.19	3.28	-44.20
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741197	0	29	-1.0	-49.89	277.64	2.70	-47.19
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)=CO1	REAL250004741198	0	29	-1.0	-52.43	288.02	2.35	-50.08
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2=NNC=C2)=C1	REAL250004741199	0	29	-1.0	-55.28	284.84	0.68	-54.60
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)CO1	REAL250004741200	0	33	-1.0	-46.11	300.67	1.33	-44.78
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741201	0	31	-1.0	-47.89	293.00	2.54	-45.35
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2=COC=C2)=C1	REAL250004741202	0	29	-1.0	-49.62	286.49	2.18	-47.44
COC(C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1)C(C)C	REAL250004741203	0	35	-1.0	-50.06	317.56	2.71	-47.35
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(F)CCCC2)=C1	REAL250004741204	0	32	-1.0	-48.24	296.20	3.14	-45.10
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741205	0	29	-1.0	-49.83	277.62	2.70	-47.13
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741206	0	33	-1.0	-56.60	311.93	2.70	-53.90
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC=NC=N2)=C1	REAL250004741207	0	27	-1.0	-49.57	274.22	1.55	-48.02
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC(F)C2)=C1	REAL250004741208	0	32	-1.0	-48.46	295.29	3.19	-45.27
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(F)CCC2)=C1	REAL250004741209	0	29	-1.0	-47.46	278.92	2.56	-44.90
CCCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741210	0	37	-1.0	-48.35	327.40	4.08	-44.27
CN1N=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741211	0	28	-1.0	-43.59	277.33	0.38	-43.21
COC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741212	0	35	-1.0	-50.62	308.32	2.51	-48.11
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=NC=CS2)=C1	REAL250004741213	0	25	-1.0	-50.81	269.81	0.57	-50.24
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741214	0	32	-1.0	-40.19	298.22	2.75	-37.44
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741215	0	35	-1.0	-52.24	310.63	2.37	-49.87
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC(F)F)=C1	REAL250004741216	0	28	-1.0	-47.13	279.90	2.28	-44.85
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741217	0	32	-1.0	-51.24	297.16	3.30	-47.94
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2OCCO2)=C1	REAL250004741218	0	31	-1.0	-50.59	292.86	0.75	-49.84
COC(C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1)C1CC1	REAL250004741219	0	33	-1.0	-50.45	310.85	2.88	-47.57
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@H]2CCOC2)=C1	REAL250004741220	0	33	-1.0	-47.82	300.08	1.30	-46.52
CSC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)CC1	REAL250004741221	0	30	-1.0	-48.18	300.14	3.20	-44.98
CCC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741222	0	37	-1.0	-47.74	324.52	3.96	-43.78
CC1(C)CC(C(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)C1	REAL250004741223	0	35	-1.0	-49.38	312.77	3.63	-45.75
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)COC(F)F)=C1	REAL250004741224	0	26	-1.0	-48.35	270.06	0.98	-47.37
CN1N=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)=N1	REAL250004741225	0	28	-1.0	-50.61	282.12	-0.34	-50.95
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741226	0	32	-1.0	-49.84	299.03	3.46	-46.38
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC2(F)F)=C1	REAL250004741227	0	26	-1.0	-47.84	269.26	2.18	-45.66
CC(C)CCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741228	0	37	-1.0	-47.76	327.80	4.07	-43.69
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=NSC=C2)=C1	REAL250004741229	0	25	-1.0	-52.87	268.36	0.98	-51.89
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741230	0	31	-1.0	-52.82	306.35	2.82	-50.00
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741231	0	32	-1.0	-49.41	296.92	3.31	-46.10
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741232	0	32	-1.0	-48.22	294.92	2.83	-45.39
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)CSC2CC2)=C1	REAL250004741233	0	30	-1.0	-49.01	300.86	3.38	-45.63
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)=C1	REAL250004741234	0	33	-1.0	-50.11	309.94	4.27	-45.84
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741235	0	35	-1.0	-48.91	315.31	3.53	-45.38
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741236	0	32	-1.0	-49.02	293.56	3.47	-45.55
N#CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741237	0	29	-1.0	-51.17	288.08	2.52	-48.65
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2(C#N)CC2)=C1	REAL250004741238	0	30	-1.0	-56.26	293.72	2.87	-53.39
CCCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741239	0	35	-1.0	-50.75	316.85	2.77	-47.98
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)=N1	REAL250004741240	0	29	-1.0	-58.76	287.24	1.29	-57.47
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741241	0	35	-1.0	-49.75	320.55	4.24	-45.51
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CN=CS2)=C1	REAL250004741242	0	25	-1.0	-49.18	269.51	0.69	-48.49
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCCC2CC2)=C1	REAL250004741243	0	35	-1.0	-47.74	320.35	4.35	-43.39
CC1CC1CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741244	0	32	-1.0	-48.30	298.05	3.46	-44.84
CN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)N=N1	REAL250004741245	0	28	-1.0	-53.32	282.74	-0.19	-53.51
CN1C=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741246	0	29	-1.0	-51.19	282.51	3.14	-48.05
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741247	0	33	-1.0	-47.58	309.64	3.52	-44.06
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(F)CCOC2)=C1	REAL250004741248	0	30	-1.0	-46.56	285.92	0.55	-46.01
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(CCF)CC2)=C1	REAL250004741249	0	32	-1.0	-47.75	305.23	3.35	-44.40
CC(C)(C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1)C1CC1	REAL250004741250	0	35	-1.0	-49.81	309.70	3.69	-46.12
CC(C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1)C1CCC1	REAL250004741251	0	35	-1.0	-49.18	312.92	3.84	-45.34
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])=C1	REAL250004741252	0	28	-1.0	-44.43	285.21	2.38	-42.05
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC23CC3)=C1	REAL250004741253	0	30	-1.0	-50.14	288.70	3.49	-46.65
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(F)=C2CCC2)=C1	REAL250004741254	0	30	-1.0	-49.46	291.22	3.32	-46.14
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)CC1F	REAL250004741255	0	29	-1.0	-53.84	280.66	2.80	-51.04
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741256	0	35	-1.0	-47.71	311.00	3.38	-44.33
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(F)CC2)=C1	REAL250004741257	0	26	-1.0	-47.38	262.92	2.07	-45.31
COC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)CC1	REAL250004741258	0	30	-1.0	-48.25	286.60	1.20	-47.05
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC(=O)C2)=C1	REAL250004741259	0	31	-1.0	-45.95	292.77	2.23	-43.72
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(CF)CCC2)=C1	REAL250004741260	0	32	-1.0	-52.26	296.32	3.43	-48.83
N#CCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741261	0	32	-1.0	-48.48	309.58	3.31	-45.17
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(CF)CC2)=C1	REAL250004741262	0	29	-1.0	-52.46	280.14	3.09	-49.37
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC3)=C1	REAL250004741263	0	31	-1.0	-47.59	292.55	1.26	-46.33
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741264	0	37	-1.0	-49.60	321.88	3.69	-45.91
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC3CC3C2)=C1	REAL250004741265	0	33	-1.0	-49.05	299.98	3.86	-45.19
CC1(C)CCC1C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741266	0	35	-1.0	-50.23	309.16	3.49	-46.74
CCCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741267	0	32	-1.0	-49.68	301.94	3.38	-46.30
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741268	0	29	-1.0	-52.36	284.94	2.22	-50.14
COCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741269	0	33	-1.0	-48.97	309.19	0.78	-48.19
COC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)C1	REAL250004741270	0	33	-1.0	-51.63	305.92	1.49	-50.14
CC(CF)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741271	0	28	-1.0	-43.39	272.28	2.02	-41.37
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2COC(=O)N2)=C1	REAL250004741272	0	28	-1.0	-47.37	278.14	-2.16	-49.53
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3COC[C@@H]32)=C1	REAL250004741273	0	31	-1.0	-48.45	292.26	1.37	-47.08
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)=C1	REAL250004741274	0	33	-1.0	-49.05	300.16	3.86	-45.19
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)=C1	REAL250004741275	0	33	-1.0	-48.94	304.84	3.91	-45.03
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741276	0	28	-1.0	-46.22	279.78	1.60	-44.62
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)O2)=C1	REAL250004741277	0	29	-1.0	-49.63	284.06	2.51	-47.12
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741278	0	35	-1.0	-52.12	314.05	2.70	-49.42
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC=CN=N2)=C1	REAL250004741279	0	27	-1.0	-53.57	274.24	0.64	-52.93
COCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741280	0	30	-1.0	-50.80	292.71	0.88	-49.92
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741281	0	28	-1.0	-54.36	279.12	1.43	-52.93
CN1N=NC(C(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)=N1	REAL250004741282	0	27	-1.0	-52.14	277.03	-0.78	-52.92
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)=C1	REAL250004741283	0	29	-1.0	-52.22	287.74	2.21	-50.01
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)NC=N1	REAL250004741284	0	29	-1.0	-49.94	282.52	1.58	-48.36
CCCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741285	0	37	-1.0	-47.88	322.07	4.54	-43.34
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741286	0	35	-1.0	-45.71	307.58	3.53	-42.18
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)COC2CC2)=C1	REAL250004741287	0	30	-1.0	-51.15	290.69	2.37	-48.78
CC1COC(C(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)C1	REAL250004741288	0	33	-1.0	-52.01	302.29	2.42	-49.59
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)=C1	REAL250004741289	0	33	-1.0	-49.74	300.41	4.23	-45.51
C#CCSCC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741290	0	28	-1.0	-49.99	296.04	3.09	-46.90
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=NC=CC=N2)=C1	REAL250004741291	0	27	-1.0	-58.61	274.85	0.93	-57.68
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2=CON=C2)=C1	REAL250004741292	0	28	-1.0	-47.68	280.74	1.63	-46.05
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)=C1	REAL250004741293	0	33	-1.0	-51.66	301.71	3.80	-47.86
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)C=CCC1	REAL250004741294	0	33	-1.0	-48.93	301.20	3.54	-45.39
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741295	0	35	-1.0	-46.76	317.28	3.84	-42.92
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC=C(F)O2)=C1	REAL250004741296	0	26	-1.0	-46.27	272.22	1.65	-44.62
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)CC=CC1	REAL250004741297	0	33	-1.0	-48.98	300.74	3.55	-45.43
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741298	0	32	-1.0	-49.07	305.35	-0.44	-49.51
CC1(CCC(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)CC1	REAL250004741299	0	35	-1.0	-47.92	315.18	3.94	-43.98
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC2F)=C1	REAL250004741300	0	29	-1.0	-48.72	279.09	2.62	-46.10
COC1(CC(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)CC1	REAL250004741301	0	33	-1.0	-51.87	306.37	2.90	-48.97
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)=C1	REAL250004741302	0	29	-1.0	-50.01	284.23	2.83	-47.18
CC(C)(CF)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741303	0	31	-1.0	-43.69	291.17	2.52	-41.17
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC=CCO2)=C1	REAL250004741304	0	31	-1.0	-51.47	291.80	2.50	-48.97
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CC(F)C2)=C1	REAL250004741305	0	32	-1.0	-50.67	300.26	3.40	-47.27
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004741306	0	35	-1.0	-47.81	323.15	4.01	-43.80
CC(=O)C1=NC(C(=O)[N-]S(=O)(=O)CC(C)C)=CS1	REAL250004757461	0	31	-1.0	-60.13	293.04	0.35	-59.78
CC(C)CS(=O)(=O)[N-]C(=O)C=CC1CCCO1	REAL250004757462	0	35	-1.0	-52.48	295.73	1.45	-51.03
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN2N=CC=C2C=C1	REAL250004757463	0	33	-1.0	-51.48	290.34	2.76	-48.72
CC(C)CS(=O)(=O)[N-]C(=O)C1CCCC2=NN=CN21	REAL250004757464	0	36	-1.0	-48.13	297.52	3.84	-44.29
CC(C)CS(=O)(=O)[N-]C(=O)CC1CCCC(C)(C)O1	REAL250004757465	0	43	-1.0	-53.35	334.42	3.59	-49.76
CCN1C(=O)CCC1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757466	0	37	-1.0	-49.50	307.91	1.51	-47.99
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=NC2=C1CCC2	REAL250004757467	0	36	-1.0	-51.38	301.03	3.02	-48.36
COC(C(=O)[N-]S(=O)(=O)CC(C)C)C1=CC=CN=C1	REAL250004757468	0	36	-1.0	-53.97	312.57	1.83	-52.14
CC1=CC(CCC(=O)[N-]S(=O)(=O)CC(C)C)=CC(C)=N1	REAL250004757469	0	41	-1.0	-47.85	345.07	3.82	-44.03
CC(C)CS(=O)(=O)[N-]C(=O)CCC1=CC=CC(=O)N1	REAL250004757470	0	36	-1.0	-49.26	311.61	1.16	-48.10
CC1=NN(C2CCC2)C=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757471	0	40	-1.0	-53.50	328.90	3.11	-50.39
CCC1=C(C)SC=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757472	0	36	-1.0	-52.60	311.39	3.93	-48.67
CC(C)CS(=O)(=O)[N-]C(=O)C1CCOC(=O)CC1	REAL250004757473	0	36	-1.0	-50.82	295.71	2.34	-48.48
CC(C)CS(=O)(=O)[N-]C(=O)CCCCCF	REAL250004757474	0	35	-1.0	-49.08	296.65	3.05	-46.03
CCN1N=NC(C(=O)[N-]S(=O)(=O)CC(C)C)=C1C	REAL250004757475	0	35	-1.0	-54.00	300.96	0.53	-53.47
CC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=CN(C)C1=O	REAL250004757476	0	36	-1.0	-47.28	309.00	2.42	-44.86
CC(C)CS(=O)(=O)[N-]C(=O)CC1CCCC(F)(F)C1	REAL250004757477	0	39	-1.0	-52.66	316.53	3.94	-48.72
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757478	0	31	-1.0	-50.34	276.45	0.00	-50.34
CC(C)CS(=O)(=O)[N-]C(=O)CC1CC(C(F)F)C1	REAL250004757479	0	36	-1.0	-48.20	307.30	3.54	-44.66
CC1=CC(Cl)=C(C(=O)[N-]S(=O)(=O)CC(C)C)S1	REAL250004757480	0	30	-1.0	-51.64	289.92	3.18	-48.46
CC(C)CS(=O)(=O)[N-]C(=O)CC1=CN=NN1C	REAL250004757481	0	32	-1.0	-49.54	279.95	-0.11	-49.65
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1C(=O)NC2	REAL250004757482	0	35	-1.0	-73.36	299.77	1.76	-71.60
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(CC2CC2)C=C1	REAL250004757483	0	40	-1.0	-52.86	337.68	5.99	-46.87
CC(C)CS(=O)(=O)[N-]C(=O)C1=NC=C(F)C=N1	REAL250004757484	0	28	-1.0	-52.04	261.09	0.35	-51.69
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN=C2CCCCC2=C1	REAL250004757485	0	39	-1.0	-51.26	321.16	3.66	-47.60
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=NN1CC1CC1	REAL250004757486	0	37	-1.0	-48.63	307.40	3.73	-44.90
CC(C)CS(=O)(=O)[N-]C(=O)C1CCOCC1(C)C	REAL250004757487	0	40	-1.0	-47.26	306.39	1.65	-45.61
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC2=NN=CN21	REAL250004757488	0	32	-1.0	-48.30	280.55	4.28	-44.02
CC(C)CS(=O)(=O)[N-]C(=O)C1=C(C(F)F)C=NN1C	REAL250004757489	0	33	-1.0	-53.81	292.41	2.04	-51.77
CC1=NN(C2CCC2)C(C(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004757490	0	40	-1.0	-50.81	331.55	3.95	-46.86
CC(C)CS(=O)(=O)[N-]C(=O)C1CCC(F)(F)CO1	REAL250004757491	0	34	-1.0	-51.43	291.93	2.02	-49.41
CC(C)CS(=O)(=O)[N-]C(=O)CC1OCCCC1(C)C	REAL250004757492	0	43	-1.0	-52.59	329.27	3.24	-49.35
CC(C)CS(=O)(=O)[N-]C(=O)CCC1COC(C)(C)O1	REAL250004757493	0	41	-1.0	-48.32	337.37	1.74	-46.58
CC1=NN(CC(=O)[N-]S(=O)(=O)CC(C)C)N=N1	REAL250004757494	0	31	-1.0	-50.94	277.87	-0.39	-51.33
CC(C)CS(=O)(=O)[N-]C(=O)C12CCC(C)(CC1)CO2	REAL250004757495	0	41	-1.0	-53.19	320.36	2.34	-50.85
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C2C=COC2=C1	REAL250004757496	0	33	-1.0	-55.15	290.38	3.33	-51.82
CC1=C(C)NC(=O)C(C(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004757497	0	36	-1.0	-66.71	305.27	1.37	-65.34
CCN1N=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=C1C	REAL250004757498	0	36	-1.0	-60.41	308.19	1.99	-58.42
CC(C)CS(=O)(=O)[N-]C(=O)CC1CC2CC2C1	REAL250004757499	0	37	-1.0	-49.33	297.46	3.87	-45.46
CCCN1C=CC=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757500	0	37	-1.0	-54.61	309.71	4.56	-50.05
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN2N=NC=C2C=C1	REAL250004757501	0	32	-1.0	-49.85	285.03	1.48	-48.37
CC(C)CS(=O)(=O)[N-]C(=O)CCNC1=CN=CN=C1	REAL250004757502	0	36	-1.0	-47.00	310.49	0.55	-46.45
CC(C)CS(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C1	REAL250004757503	0	40	-1.0	-49.41	322.24	4.50	-44.91
CC(C)CS(=O)(=O)[N-]C(=O)C1CCCC(F)(F)CC1	REAL250004757504	0	39	-1.0	-51.29	307.45	3.68	-47.61
CC(C)CS(=O)(=O)[N-]C(=O)C1CCC2=CC=NN2C1	REAL250004757505	0	37	-1.0	-47.90	307.04	2.13	-45.77
CC(C)CS(=O)(=O)[N-]C(=O)C1=C2C=NSC2=CC=C1	REAL250004757506	0	32	-1.0	-51.31	290.83	3.00	-48.31
CC(C)CS(=O)(=O)[N-]C(=O)COC1=CN(C)N=C1	REAL250004757507	0	34	-1.0	-52.77	299.29	1.13	-51.64
CC(C)CS(=O)(=O)[N-]C(=O)C12CCC(C1)OC2	REAL250004757508	0	35	-1.0	-48.73	285.61	0.99	-47.74
CC(C)CS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1(F)F	REAL250004757509	0	37	-1.0	-49.65	308.02	4.14	-45.51
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C(C)C	REAL250004757510	0	42	-1.0	-50.70	323.16	4.10	-46.60
CC(C)CS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1	REAL250004757511	0	33	-1.0	-49.52	290.54	2.35	-47.17
CC(C)CS(=O)(=O)[N-]C(=O)C1CC(=O)CC12CCC2	REAL250004757512	0	39	-1.0	-46.71	313.24	3.21	-43.50
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2=CC=CN=C2C1	REAL250004757513	0	36	-1.0	-52.67	302.55	2.86	-49.81
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC(C(C)(C)C)=CC=N1	REAL250004757514	0	41	-1.0	-56.45	335.84	3.42	-53.03
CC(C)CS(=O)(=O)[N-]C(=O)C1COC(=O)O1	REAL250004757515	0	28	-1.0	-49.55	254.17	0.90	-48.65
CC(C)CS(=O)(=O)[N-]C(=O)C(C)C1CCOC1	REAL250004757516	0	37	-1.0	-46.52	298.16	1.19	-45.33
CC(C)CS(=O)(=O)[N-]C(=O)C1COC2COCC21	REAL250004757517	0	36	-1.0	-44.98	292.97	-0.79	-45.77
CC1=CC=NC(C(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004757518	0	32	-1.0	-56.35	280.53	1.76	-54.59
CC(C)CS(=O)(=O)[N-]C(=O)CC1OCCC1C	REAL250004757519	0	37	-1.0	-53.37	302.20	2.13	-51.24
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN=CC(C(C)(C)C)=C1	REAL250004757520	0	41	-1.0	-50.50	334.68	3.48	-47.02
COC1CC(CC(=O)[N-]S(=O)(=O)CC(C)C)C1(C)C	REAL250004757521	0	43	-1.0	-48.46	342.76	2.72	-45.74
CC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=NN1C	REAL250004757522	0	33	-1.0	-60.27	286.38	1.12	-59.15
CC(C)CS(=O)(=O)[N-]C(=O)C1CCC2(CC2(F)F)C1	REAL250004757523	0	37	-1.0	-51.19	314.27	3.95	-47.24
CC(C)CS(=O)(=O)[N-]C(=O)C1CCCC2C1C2(F)F	REAL250004757524	0	37	-1.0	-54.47	304.18	3.77	-50.70
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)CC(C)C)C2	REAL250004757525	0	38	-1.0	-49.20	314.71	4.25	-44.95
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC(C2CCCC2)=NN1	REAL250004757526	0	40	-1.0	-47.43	328.88	2.37	-45.06
CC(C)CS(=O)(=O)[N-]C(=O)C1CCC2C1C2(F)F	REAL250004757527	0	34	-1.0	-53.10	284.40	3.05	-50.05
CC(C)CS(=O)(=O)[N-]C(=O)CN1N=NC2=CC=CC=C21	REAL250004757528	0	35	-1.0	-55.60	308.90	1.66	-53.94
CC1=C(Cl)C=NN1CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757529	0	33	-1.0	-49.37	303.90	1.97	-47.40
CC(C)CS(=O)(=O)[N-]C(=O)C1=C2N=NN(C)C2=CC=C1	REAL250004757530	0	35	-1.0	-70.16	305.97	1.62	-68.54
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN=C2OCCCC2=C1	REAL250004757531	0	37	-1.0	-51.48	311.93	0.50	-50.98
CC(C)CS(=O)(=O)[N-]C(=O)CC12CCC(CC1)C2	REAL250004757532	0	40	-1.0	-49.87	309.12	4.09	-45.78
CC(C)CS(=O)(=O)[N-]C(=O)C1CC=CC2=CC=CC=C21	REAL250004757533	0	38	-1.0	-50.85	317.55	5.11	-45.74
CCCOCCCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757534	0	39	-1.0	-49.44	324.08	2.19	-47.25
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=N1	REAL250004757535	0	31	-1.0	-47.97	279.96	2.35	-45.62
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC2=NC=CC=C12	REAL250004757536	0	35	-1.0	-52.71	298.95	3.28	-49.43
CC1=CC2=C(OCC2)C(C(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004757537	0	38	-1.0	-62.19	319.54	4.34	-57.85
CC(C)CS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=CN=C1	REAL250004757538	0	32	-1.0	-53.83	292.88	2.56	-51.27
CC(C)CS(=O)(=O)[N-]C(=O)CC(C)C(C)C(C)C	REAL250004757539	0	44	-1.0	-48.34	330.72	4.04	-44.30
COC1CC2(C1)CC(C(=O)[N-]S(=O)(=O)CC(C)C)C2	REAL250004757540	0	41	-1.0	-49.07	334.60	2.69	-46.38
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CC(C)C)C[C@@H]12	REAL250004757541	0	35	-1.0	-55.75	297.92	1.56	-54.19
CC(C)CS(=O)(=O)[N-]C(=O)C1CCC(C)(C)OC1	REAL250004757542	0	40	-1.0	-47.88	313.49	1.90	-45.98
CC(C)CS(=O)(=O)[N-]C(=O)CC1CCCNC(=O)C1	REAL250004757543	0	40	-1.0	-62.76	317.82	0.40	-62.36
CC(C)CS(=O)(=O)[N-]C(=O)C1(C)CC1C(F)(F)F	REAL250004757544	0	33	-1.0	-45.38	288.35	2.91	-42.47
CC(C)CS(=O)(=O)[N-]C(=O)C1CCCCC12CCC2	REAL250004757545	0	43	-1.0	-49.32	319.56	4.64	-44.68
CC(C)CS(=O)(=O)[N-]C(=O)C12COC(C)(C1)CCC2	REAL250004757546	0	41	-1.0	-49.49	318.73	2.16	-47.33
CC(C)CS(=O)(=O)[N-]C(=O)C12CCCC1C2(F)F	REAL250004757547	0	34	-1.0	-50.38	292.33	3.28	-47.10
CC(C)CS(=O)(=O)[N-]C(=O)C1=C2N=CN(C)C2=CC=C1	REAL250004757548	0	36	-1.0	-69.68	311.07	4.46	-65.22
CC(C)CS(=O)(=O)[N-]C(=O)C12CCCCC1C2(F)F	REAL250004757549	0	37	-1.0	-50.17	303.52	3.72	-46.45
CC(C)CS(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CO1	REAL250004757550	0	34	-1.0	-55.38	293.29	3.00	-52.38
CC(C)CS(=O)(=O)[N-]C(=O)CC1(C)CCCO1	REAL250004757551	0	37	-1.0	-49.13	292.80	2.15	-46.98
COC1=CC=CC(CC(=O)[N-]S(=O)(=O)CC(C)C)=N1	REAL250004757552	0	36	-1.0	-55.31	311.22	0.54	-54.77
CC(C)CS(=O)(=O)[N-]C(=O)C1C2C3CC1C(=O)C32	REAL250004757553	0	34	-1.0	-58.74	287.12	2.66	-56.08
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CN2N=NC=C12	REAL250004757554	0	32	-1.0	-51.04	283.16	1.71	-49.33
CC(C)CS(=O)(=O)[N-]C(=O)C1CCCC2=C1N=CN2C	REAL250004757555	0	40	-1.0	-61.94	326.21	4.53	-57.41
CC(C)CS(=O)(=O)[N-]C(=O)CC1CC2(CC2)C1	REAL250004757556	0	37	-1.0	-49.11	305.84	4.04	-45.07
CC1=NN(C)C(CC(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004757557	0	36	-1.0	-50.43	308.50	1.68	-48.75
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757558	0	41	-1.0	-49.12	321.10	3.80	-45.32
CC(C)CS(=O)(=O)[N-]C(=O)CCC(=O)N(C)C(C)C	REAL250004757559	0	42	-1.0	-49.15	340.94	2.37	-46.78
CC(C)CS(=O)(=O)[N-]C(=O)CC1=CSC(Cl)=C1	REAL250004757560	0	30	-1.0	-45.72	292.60	3.13	-42.59
CC(C)CS(=O)(=O)[N-]C(=O)C12CCC(F)(CC1)C2	REAL250004757561	0	37	-1.0	-49.13	300.75	3.43	-45.70
CC(C)CS(=O)(=O)[N-]C(=O)CC(C)CC(F)(F)F	REAL250004757562	0	35	-1.0	-47.70	298.24	2.90	-44.80
CC(C)CS(=O)(=O)[N-]C(=O)C1CC12CC(C)(C)C2	REAL250004757563	0	40	-1.0	-51.24	323.98	4.40	-46.84
CC(C)CS(=O)(=O)[N-]C(=O)C1CCCC12CCC2	REAL250004757564	0	40	-1.0	-51.93	313.19	4.09	-47.84
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC2C	REAL250004757565	0	38	-1.0	-62.01	318.95	4.31	-57.70
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN=C2CCOCC2=C1	REAL250004757566	0	37	-1.0	-50.00	312.12	1.24	-48.76
CC1=NN=C2CC(C(=O)[N-]S(=O)(=O)CC(C)C)CN12	REAL250004757567	0	36	-1.0	-45.84	304.41	2.99	-42.85
CC(C)CS(=O)(=O)[N-]C(=O)CC12CC(C)(C1)OC2	REAL250004757568	0	38	-1.0	-50.46	308.26	1.73	-48.73
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN=C2C=CC=CN12	REAL250004757569	0	33	-1.0	-57.13	287.58	3.57	-53.56
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCCC[C@H]12	REAL250004757570	0	43	-1.0	-51.71	322.99	4.51	-47.20
CC(C)CS(=O)(=O)[N-]C(=O)C1=NC=C2C=CSC2=C1	REAL250004757571	0	32	-1.0	-56.66	295.98	2.47	-54.19
CC(C)CS(=O)(=O)[N-]C(=O)CCC12CCC(CC1)C2	REAL250004757572	0	43	-1.0	-48.39	331.25	4.79	-43.60
CC(C)CS(=O)(=O)[N-]C(=O)CC12CC(C1)C(=O)NC2	REAL250004757573	0	38	-1.0	-48.24	308.87	0.04	-48.20
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=C1C#N	REAL250004757574	0	33	-1.0	-45.24	298.37	2.06	-43.18
CC(C)CS(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004757575	0	33	-1.0	-47.82	277.99	2.65	-45.17
CC(C)CS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(C#N)C=C1	REAL250004757576	0	37	-1.0	-46.53	323.29	4.46	-42.07
CC(C)CS(=O)(=O)[N-]C(=O)C(F)C1CCOC1	REAL250004757577	0	34	-1.0	-45.30	282.51	0.63	-44.67
CCC1(C)CCC(C(=O)[N-]S(=O)(=O)CC(C)C)O1	REAL250004757578	0	40	-1.0	-54.28	320.17	3.14	-51.14
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C2SN=CC2=C1	REAL250004757579	0	32	-1.0	-47.25	294.81	3.17	-44.08
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2(CCC2)CO1	REAL250004757580	0	38	-1.0	-53.89	308.30	2.81	-51.08
CC(C)CS(=O)(=O)[N-]C(=O)CC1CCCCC1(F)F	REAL250004757581	0	39	-1.0	-46.90	314.94	3.88	-43.02
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2(CC(F)C2)C1	REAL250004757582	0	37	-1.0	-51.31	307.76	3.82	-47.49
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC2=CN=NN2C=C1	REAL250004757583	0	32	-1.0	-46.81	284.62	1.55	-45.26
CC(C)CS(=O)(=O)[N-]C(=O)C1CCCC2=NC=CC=C21	REAL250004757584	0	39	-1.0	-49.14	314.71	3.98	-45.16
CC(C)CS(=O)(=O)[N-]C(=O)CSC1=CN(C)N=C1	REAL250004757585	0	34	-1.0	-50.24	309.28	1.86	-48.38
CC(C)CS(=O)(=O)[N-]C(=O)CC1CC2(CCC2)CO1	REAL250004757586	0	41	-1.0	-53.20	329.00	3.23	-49.97
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(CCF)C=C1	REAL250004757587	0	36	-1.0	-52.33	312.67	4.56	-47.77
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2=CSC=C2C1	REAL250004757588	0	34	-1.0	-47.98	298.01	3.58	-44.40
CC1=CN2C=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=CC2=N1	REAL250004757589	0	36	-1.0	-47.70	311.46	4.15	-43.55
CC1=NC(C(=O)[N-]S(=O)(=O)CC(C)C)=C2C=CNC2=N1	REAL250004757590	0	35	-1.0	-57.86	305.18	1.89	-55.97
CC(C)CS(=O)(=O)[N-]C(=O)C1CCCC(C)(C)CC1	REAL250004757591	0	45	-1.0	-49.43	328.30	4.41	-45.02
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(C)C)CC1	REAL250004757592	0	45	-1.0	-50.62	337.11	4.66	-45.96
COC1=CN=NC(C(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004757593	0	32	-1.0	-52.67	283.84	-0.73	-53.40
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)(F)F	REAL250004757594	0	33	-1.0	-48.38	289.55	2.91	-45.47
CC(C)CS(=O)(=O)[N-]C(=O)C1CNC(=O)CC1C	REAL250004757595	0	37	-1.0	-45.69	302.92	-0.38	-46.07
CC(C)CS(=O)(=O)[N-]C(=O)C1(F)C(C)(C)C1(C)C	REAL250004757596	0	39	-1.0	-50.05	311.82	3.63	-46.42
CC(C)CS(=O)(=O)[N-]C(=O)CC1COC(C)(C)C1	REAL250004757597	0	40	-1.0	-48.94	321.33	2.11	-46.83
CC(C)CS(=O)(=O)[N-]C(=O)CC1CCC(=O)NC1=O	REAL250004757598	0	36	-1.0	-58.71	302.27	0.34	-58.37
CC(C)CS(=O)(=O)[N-]C(=O)C1CCCCC(=O)C1	REAL250004757599	0	38	-1.0	-49.74	305.23	2.79	-46.95
COC1(C#N)CC(C(=O)[N-]S(=O)(=O)CC(C)C)C1	REAL250004757600	0	35	-1.0	-45.27	303.42	0.91	-44.36
CC(C)CS(=O)(=O)[N-]C(=O)C1CCC2(CCC2)O1	REAL250004757601	0	38	-1.0	-54.87	309.79	3.02	-51.85
CC(C)CS(=O)(=O)[N-]C(=O)C1CCCC(C)CC1	REAL250004757602	0	42	-1.0	-49.21	318.73	4.19	-45.02
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C2CCC2=C1	REAL250004757603	0	34	-1.0	-55.80	290.73	4.34	-51.46
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004757604	0	30	-1.0	-47.61	263.10	2.28	-45.33
CC(C)CS(=O)(=O)[N-]C(=O)C(C)N1C=CC(C2CC2)=N1	REAL250004757605	0	40	-1.0	-47.11	334.93	3.39	-43.72
CC(C)CS(=O)(=O)[N-]C(=O)C1=NC2=NC=CN2C=C1	REAL250004757606	0	32	-1.0	-58.66	285.59	3.99	-54.67
COC(=O)C1CCC(C(=O)[N-]S(=O)(=O)CC(C)C)C1	REAL250004757607	0	39	-1.0	-50.65	322.38	3.06	-47.59
CC1=NNC(C(=O)[N-]S(=O)(=O)CC(C)C)=C1Cl	REAL250004757608	0	30	-1.0	-45.80	281.16	0.37	-45.43
CC(C)CS(=O)(=O)[N-]C(=O)C1(C#N)CC(=O)C1	REAL250004757609	0	30	-1.0	-41.05	274.42	1.12	-39.93
CC(C)CS(=O)(=O)[N-]C(=O)C12CC(C)(C1)OCC2	REAL250004757610	0	38	-1.0	-49.36	304.11	1.71	-47.65
CC(C)CS(=O)(=O)[N-]C(=O)CCC(C)(C)C#N	REAL250004757611	0	36	-1.0	-49.75	301.58	2.65	-47.10
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN(CC(F)F)N=C1	REAL250004757612	0	33	-1.0	-50.84	302.10	1.82	-49.02
CC(C)CS(=O)(=O)[N-]C(=O)C1(C)CCCCNC1=O	REAL250004757613	0	40	-1.0	-42.86	306.12	0.42	-42.44
CC(C)CS(=O)(=O)[N-]C(=O)CC1CCC(=O)C1	REAL250004757614	0	35	-1.0	-51.65	292.14	2.29	-49.36
CC(C)CS(=O)(=O)[N-]C(=O)C1CC(C2CCC2)C1	REAL250004757615	0	40	-1.0	-51.07	320.57	4.53	-46.54
C#CC1=CC=CC(OCC(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004757616	0	36	-1.0	-53.81	321.74	4.55	-49.26
CC(C)CS(=O)(=O)[N-]C(=O)C1CCCC2(CCC2)C1	REAL250004757617	0	43	-1.0	-50.79	331.58	4.77	-46.02
CC(C)CS(=O)(=O)[N-]C(=O)C1(C)C=CCCC1	REAL250004757618	0	37	-1.0	-50.60	295.79	3.43	-47.17
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1COC2	REAL250004757619	0	35	-1.0	-53.99	296.67	2.25	-51.74
CC(C)CS(=O)(=O)[N-]C(=O)C1CCSC(C)C1	REAL250004757620	0	37	-1.0	-46.86	308.03	3.56	-43.30
CC(C)CS(=O)(=O)[N-]C(=O)C1=NN2CC3(CC3)CC2=C1	REAL250004757621	0	38	-1.0	-60.08	322.79	2.80	-57.28
CC(C)CS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1	REAL250004757622	0	37	-1.0	-51.03	296.32	3.89	-47.14
CC(C)CS(=O)(=O)[N-]C(=O)C1(C2=CC=NC=C2)CC1	REAL250004757623	0	36	-1.0	-49.69	301.90	3.62	-46.07
COC12CCC(C(=O)[N-]S(=O)(=O)CC(C)C)(CC1)C2	REAL250004757624	0	41	-1.0	-51.57	325.38	2.19	-49.38
CC(C)CS(=O)(=O)[N-]C(=O)CCC(C)(C)F	REAL250004757625	0	35	-1.0	-47.87	291.07	2.67	-45.20
CC(C)CS(=O)(=O)[N-]C(=O)CC1=CC=C2OC=NC2=C1	REAL250004757626	0	35	-1.0	-53.44	307.30	0.47	-52.97
COC1CC(CCC(=O)[N-]S(=O)(=O)CC(C)C)C1	REAL250004757627	0	40	-1.0	-50.21	328.75	2.38	-47.83
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)N2C=CC=CC2=N1	REAL250004757628	0	36	-1.0	-57.04	305.49	4.15	-52.89
CC(C)CC1=NC=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=N1	REAL250004757629	0	40	-1.0	-50.87	336.62	2.83	-48.04
CCC1=C(C)C(C(=O)[N-]S(=O)(=O)CC(C)C)=NO1	REAL250004757630	0	35	-1.0	-53.91	300.69	2.34	-51.57
CC(C)CS(=O)(=O)[N-]C(=O)C1(F)CC2(CCC2)C1	REAL250004757631	0	37	-1.0	-48.29	307.51	3.76	-44.53
CC(C)CS(=O)(=O)[N-]C(=O)C1=NNC=C1C1CCC1	REAL250004757632	0	37	-1.0	-59.32	308.72	1.93	-57.39
CC(C)CS(=O)(=O)[N-]C(=O)C1=C(C2CCC2)C=NN1	REAL250004757632	1	37	-1.0	-48.92	308.95	1.92	-47.00
CC(C)CS(=O)(=O)[N-]C(=O)C1(C)CC(C)OC(C)C1	REAL250004757633	0	43	-1.0	-50.18	334.98	2.61	-47.57
CC(C)CS(=O)(=O)[N-]C(=O)[C@]12COC[C@H]1C2(F)F	REAL250004757634	0	32	-1.0	-48.29	283.80	0.69	-47.60
CC(C)CS(=O)(=O)[N-]C(=O)CC1=C2NC=CC=C2N=C1	REAL250004757635	0	36	-1.0	-65.73	311.95	1.75	-63.98
COCC(C)(O)CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757636	0	37	-1.0	-45.17	302.68	-0.67	-45.84
CCC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=CS1	REAL250004757637	0	33	-1.0	-51.37	292.76	3.34	-48.03
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004757638	0	39	0.0	-55.80	310.68	3.04	-52.76
CCCCN1C=C(C(=O)[N-]S(=O)(=O)CC(C)C)N=N1	REAL250004757639	0	38	-1.0	-52.42	327.13	1.59	-50.83
COC(=O)[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)CC(C)C)C1(C)C	REAL250004757640	0	39	-1.0	-51.94	322.54	3.07	-48.87
CCCC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=NN1C	REAL250004757641	0	39	-1.0	-59.49	329.20	2.62	-56.87
CCCC1=NN(C)C(C(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004757642	0	39	-1.0	-48.76	327.00	3.25	-45.51
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH+](C)C)CC1	REAL250004757643	0	45	0.0	-51.77	334.45	3.92	-47.85
CC(C)CC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=NO1	REAL250004757644	0	38	-1.0	-52.80	323.44	3.06	-49.74
CC1=C(C2CC2)ON=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757645	0	36	-1.0	-53.77	311.27	3.15	-50.62
CC1=[NH+]C=C2C=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=CN21	REAL250004757646	0	37	0.0	-54.45	315.04	4.65	-49.80
CC1=NC=C2C=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=CN21	REAL250004757646	1	36	-1.0	-48.69	311.62	4.21	-44.48
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN=C2COCCC2=C1	REAL250004757647	0	37	-1.0	-50.01	312.13	1.24	-48.77
CC(C)CS(=O)(=O)[N-]C(=O)C(F)C1CCOCC1	REAL250004757648	0	37	-1.0	-46.71	300.53	1.42	-45.29
CC(C)CS(=O)(=O)[N-]C(=O)C(C)(F)C(C)(C)F	REAL250004757649	0	35	-1.0	-49.47	289.81	2.36	-47.11
CC(C)CS(=O)(=O)[N-]C(=O)C1(C#N)CC2CC2C1	REAL250004757650	0	35	-1.0	-45.09	298.68	3.27	-41.82
C=C(C)[C@@H]1OCCC[C@H]1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757651	0	41	-1.0	-47.22	327.69	2.53	-44.69
CC(C)CS(=O)(=O)[N-]C(=O)C1CC(=O)NC1(C)C	REAL250004757652	0	37	-1.0	-43.72	302.14	-0.31	-44.03
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004757653	0	35	-1.0	-49.82	293.01	-0.49	-50.31
CC1=C(C(N)=O)C=CC=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757654	0	37	-1.0	-60.35	307.81	0.39	-59.96
CC(C)CS(=O)(=O)[N-]C(=O)CC1CC(C)OC1C	REAL250004757655	0	40	-1.0	-47.20	316.45	1.98	-45.22
CC(C)CS(=O)(=O)[N-]C(=O)C1=COC(Cl)=C1	REAL250004757656	0	27	-1.0	-48.00	262.99	1.50	-46.50
CC(C)CS(=O)(=O)[N-]C(=O)C1=C2C=CC=CC2=NS1	REAL250004757657	0	32	-1.0	-52.38	292.96	2.81	-49.57
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)SC(F)=C1	REAL250004757658	0	30	-1.0	-45.69	277.68	2.67	-43.02
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1[C@H](C(F)F)C1(C)C	REAL250004757659	0	36	-1.0	-50.95	295.79	3.41	-47.54
CC(C)CS(=O)(=O)[N-]C(=O)C1=C2N=NN(C)C2=CC=C1	REAL250004757660	0	35	-1.0	-70.16	305.97	1.62	-68.54
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=CC=N1	REAL250004757661	0	36	-1.0	-56.18	308.49	3.19	-52.99
COC1=NC=C(C(=O)[N-]S(=O)(=O)CC(C)C)C(C)=N1	REAL250004757662	0	35	-1.0	-44.36	301.67	-1.73	-46.09
CC(C)CS(=O)(=O)[N-]C(=O)C(C)CC1=CC=NC=C1	REAL250004757663	0	38	-1.0	-47.57	318.34	3.07	-44.50
CC(C)CS(=O)(=O)[N-]C(=O)C1C2C3CC1CC32	REAL250004757664	0	35	-1.0	-51.77	283.13	3.52	-48.25
CC(C)CS(=O)(=O)[N-]C(=O)C1CC(N2C=CN=C2)C1	REAL250004757665	0	37	-1.0	-47.59	310.50	3.86	-43.73
CC(C)CS(=O)(=O)[N-]C(=O)C1CCCN2C=NN=C12	REAL250004757666	0	36	-1.0	-59.77	300.03	3.70	-56.07
CC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=CN1C	REAL250004757667	0	34	-1.0	-60.65	291.55	2.99	-57.66
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C)C(F)=C1	REAL250004757668	0	36	-1.0	-56.90	310.63	4.48	-52.42
CCOC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=CS1	REAL250004757669	0	34	-1.0	-59.38	306.12	3.14	-56.24
CC(C)CS(=O)(=O)[N-]C(=O)CSCC[NH+](C)C	REAL250004757670	0	39	0.0	-64.71	328.04	3.23	-61.48
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC(C)C)C1	REAL250004757671	0	42	0.0	-40.62	318.11	3.72	-36.90
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC(C)C)C1	REAL250004757671	1	42	0.0	-50.45	324.34	3.55	-46.90
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004757672	0	37	-1.0	-51.45	313.48	4.93	-46.52
CCC(=CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757673	0	40	-1.0	-52.70	328.31	5.33	-47.37
CCC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC(C)C)C1	REAL250004757674	0	45	0.0	-40.43	339.62	4.47	-35.96
CCC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC(C)C)C1	REAL250004757674	1	45	0.0	-50.37	345.83	4.32	-46.05
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H](N2C=NN=C2)C1	REAL250004757675	0	36	-1.0	-50.14	302.58	4.47	-45.67
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=CC=CO2)=C1	REAL250004757676	0	29	-1.0	-54.44	289.16	2.78	-51.66
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CC2)=C1	REAL250004757677	0	29	-1.0	-51.45	279.62	3.26	-48.19
CC(C)CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757678	0	34	-1.0	-49.45	307.36	3.80	-45.65
CCCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757679	0	37	-1.0	-49.82	333.62	4.80	-45.02
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=COC=C2)=C1	REAL250004757680	0	29	-1.0	-55.26	289.48	2.78	-52.48
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CCC2)=C1	REAL250004757681	0	32	-1.0	-51.25	295.84	3.76	-47.49
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CCCC2)=C1	REAL250004757682	0	35	-1.0	-51.31	312.17	4.35	-46.96
CC(C)(C)CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757683	0	37	-1.0	-48.12	322.32	4.27	-43.85
CCOCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757684	0	32	-1.0	-52.83	303.70	2.69	-50.14
CC(C)=CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757685	0	32	-1.0	-51.81	298.59	3.74	-48.07
CC(C)CCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757686	0	37	-1.0	-50.07	329.69	4.54	-45.53
CSC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757687	0	32	-1.0	-52.12	310.73	3.49	-48.63
COCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757688	0	35	-1.0	-51.59	324.29	2.31	-49.28
CCOC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757689	0	35	-1.0	-53.44	323.92	3.40	-50.04
CC1CC1C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757690	0	32	-1.0	-51.97	301.02	3.93	-48.04
CCC(CC)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757691	0	37	-1.0	-49.75	323.65	5.05	-44.70
CSCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757692	0	29	-1.0	-51.07	292.20	2.90	-48.17
CCC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757693	0	34	-1.0	-50.53	307.80	3.77	-46.76
CSCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757694	0	32	-1.0	-47.93	313.88	3.71	-44.22
CC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757695	0	34	-1.0	-50.82	309.56	3.68	-47.14
CC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757696	0	31	-1.0	-50.02	289.66	3.14	-46.88
CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757697	0	34	-1.0	-49.92	312.12	4.02	-45.90
CCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757698	0	31	-1.0	-49.75	290.62	3.24	-46.51
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC2CC2)=C1	REAL250004757699	0	32	-1.0	-50.32	300.04	4.01	-46.31
COC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757700	0	32	-1.0	-53.05	302.06	2.44	-50.61
COC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757701	0	32	-1.0	-53.05	302.06	2.44	-50.61
CC(C)OCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757702	0	35	-1.0	-53.16	323.97	3.43	-49.73
CCCOCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757703	0	35	-1.0	-52.74	325.19	3.49	-49.25
CCC(OC)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757704	0	35	-1.0	-51.76	323.36	3.26	-48.50
CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757705	0	37	-1.0	-51.63	323.78	4.17	-47.46
COC(C)CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757706	0	35	-1.0	-51.83	321.94	3.01	-48.82
CCC=C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757707	0	35	-1.0	-53.28	320.11	4.67	-48.61
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=COC=N2)=C1	REAL250004757708	0	28	-1.0	-55.15	283.99	-0.70	-55.85
COCC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757709	0	35	-1.0	-48.29	322.52	2.23	-46.06
C=CCOCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757710	0	33	-1.0	-53.07	316.60	3.27	-49.80
C=CCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757711	0	32	-1.0	-49.55	303.43	3.80	-45.75
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CCC2CC2)=C1	REAL250004757712	0	35	-1.0	-49.92	322.22	4.81	-45.11
CC(C)C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757713	0	37	-1.0	-49.80	323.69	4.30	-45.50
COC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757714	0	35	-1.0	-54.46	315.57	2.88	-51.58
CCCC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757715	0	37	-1.0	-50.74	329.30	4.53	-46.21
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CC=CC2)=C1	REAL250004757716	0	33	-1.0	-50.75	304.64	4.25	-46.50
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC2CCC2)=C1	REAL250004757717	0	35	-1.0	-50.57	317.01	4.54	-46.03
CCC=CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757718	0	32	-1.0	-52.27	303.78	3.85	-48.42
CCC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC(C#N)=C2)CC1	REAL250004757719	0	35	-1.0	-53.00	322.17	4.46	-48.54
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=COCC2)=C1	REAL250004757720	0	31	-1.0	-52.35	296.86	2.34	-50.01
CC(C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1)C1CC1	REAL250004757721	0	35	-1.0	-51.11	318.97	4.57	-46.54
CCOCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757722	0	35	-1.0	-48.14	324.67	2.51	-45.63
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC(C#N)=C2)CCC1	REAL250004757723	0	35	-1.0	-52.26	314.48	4.28	-47.98
C=CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757724	0	35	-1.0	-49.87	324.93	4.58	-45.29
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=CCCC2)=C1	REAL250004757725	0	33	-1.0	-53.94	307.14	4.39	-49.55
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C=C2CCC2)=C1	REAL250004757726	0	33	-1.0	-53.62	308.28	4.47	-49.15
CC=C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757727	0	32	-1.0	-53.40	299.53	3.85	-49.55
CC1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC(C#N)=C2)C1	REAL250004757728	0	35	-1.0	-51.18	315.60	4.36	-46.82
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC(C#N)=C2)CC1	REAL250004757729	0	32	-1.0	-52.11	299.35	3.94	-48.17
CSC=CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757730	0	30	-1.0	-51.26	304.78	3.38	-47.88
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757731	0	35	-1.0	-51.12	316.22	4.42	-46.70
CC1(C)CC1C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757732	0	35	-1.0	-51.23	316.24	4.41	-46.82
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC(C#N)=C2)COC1	REAL250004757733	0	33	-1.0	-47.94	306.34	1.60	-46.34
CC(=O)NCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757734	0	32	-1.0	-48.11	307.80	0.15	-47.96
C#CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757735	0	33	-1.0	-51.48	317.90	4.54	-46.94
CC1(CC(=O)[N-]S(=O)(=O)CC2=CC=CC(C#N)=C2)CC1	REAL250004757736	0	35	-1.0	-49.79	320.03	4.48	-45.31
CCC(C)CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757737	0	37	-1.0	-49.61	325.58	4.47	-45.14
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757738	0	32	-1.0	-51.91	301.00	3.93	-47.98
CC(C)C(F)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757739	0	34	-1.0	-50.82	316.35	3.81	-47.01
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757740	0	32	-1.0	-51.97	300.99	3.94	-48.03
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2(F)CCC2)=C1	REAL250004757741	0	32	-1.0	-49.90	302.26	3.80	-46.10
CCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757742	0	28	-1.0	-49.52	269.13	2.47	-47.05
CC=C(CC)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757743	0	35	-1.0	-51.16	319.14	4.64	-46.52
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757744	0	35	-1.0	-52.20	322.41	4.70	-47.50
CCC(C)=CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757745	0	35	-1.0	-51.62	320.13	4.50	-47.12
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757746	0	35	-1.0	-50.62	318.32	4.08	-46.54
CCC1CC1C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757747	0	35	-1.0	-52.17	322.42	4.70	-47.47
N#CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757748	0	32	-1.0	-53.59	311.48	3.76	-49.83
CC1CC1CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757749	0	35	-1.0	-50.63	321.43	4.69	-45.94
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CC23CC3)=C1	REAL250004757750	0	33	-1.0	-52.28	312.07	4.73	-47.55
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC(C#N)=C2)CC1F	REAL250004757751	0	32	-1.0	-56.09	304.03	4.02	-52.07
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2(F)CC2)=C1	REAL250004757752	0	29	-1.0	-49.55	286.29	3.32	-46.23
COC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC(C#N)=C2)CC1	REAL250004757753	0	33	-1.0	-50.02	309.70	2.50	-47.52
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2(CF)CC2)=C1	REAL250004757754	0	32	-1.0	-54.33	303.51	4.34	-49.99
CCCC=CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757755	0	35	-1.0	-52.08	325.29	4.63	-47.45
CC(CF)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757756	0	31	-1.0	-45.43	295.46	3.25	-42.18
COCC=CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757757	0	33	-1.0	-53.41	316.05	2.13	-51.28
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)COC2CC2)=C1	REAL250004757758	0	33	-1.0	-53.72	314.05	3.48	-50.24
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CCC2F)=C1	REAL250004757759	0	32	-1.0	-54.90	300.31	3.84	-51.06
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)=C1	REAL250004757760	0	32	-1.0	-54.17	307.65	4.07	-50.10
CC(C)(CF)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004757761	0	34	-1.0	-45.92	314.55	3.76	-42.16
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)=C1	REAL250004757762	0	30	-1.0	-46.62	300.66	3.68	-42.94
CCCN(C)S(=O)(=O)[N-]C(=O)C1C2CCC(=O)C21	REAL250004802461	0	35	-1.0	-47.67	293.84	1.27	-46.40
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1OC	REAL250004802462	0	36	-1.0	-58.60	319.14	-1.87	-60.47
CCCN(C)S(=O)(=O)[N-]C(=O)C1C(C)C1OCC	REAL250004802463	0	39	-1.0	-46.23	327.23	1.14	-45.09
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)N1C	REAL250004802464	0	36	-1.0	-48.43	314.50	0.80	-47.63
CCCN(C)S(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004802465	0	31	-1.0	-46.23	280.22	0.13	-46.10
CCCN(C)S(=O)(=O)[N-]C(=O)CCN1C=NN=N1	REAL250004802466	0	33	-1.0	-44.87	296.17	-0.11	-44.98
CCCN(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004802467	0	36	-1.0	-51.46	301.71	2.25	-49.21
CCCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=N1	REAL250004802468	0	36	-1.0	-58.42	319.71	2.67	-55.75
CCCN(C)S(=O)(=O)[N-]C(=O)CC1CC=CCC1	REAL250004802469	0	39	-1.0	-47.83	317.22	2.91	-44.92
CCCN(C)S(=O)(=O)[N-]C(=O)CC1CCCC1(F)F	REAL250004802470	0	38	-1.0	-55.03	317.84	2.40	-52.63
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC[C@@H]2C[C@@H]2CC1	REAL250004802471	0	42	-1.0	-48.40	330.35	3.51	-44.89
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C#N)=CC=C1C	REAL250004802472	0	36	-1.0	-47.58	319.70	3.20	-44.38
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C)C=CCC1	REAL250004802473	0	36	-1.0	-49.39	300.53	2.03	-47.36
CCCCC1(C(=O)[N-]S(=O)(=O)N(C)CCC)CC1	REAL250004802474	0	41	-1.0	-50.84	339.43	3.40	-47.44
CCCN(C)S(=O)(=O)[N-]C(=O)CC1=NOC(C)=C1	REAL250004802475	0	34	-1.0	-54.77	301.40	0.92	-53.85
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)CC(C)(C)C	REAL250004802476	0	46	-1.0	-44.01	336.62	3.45	-40.56
CCCN(C)S(=O)(=O)[N-]C(=O)CC1=CC(C)=NO1	REAL250004802477	0	34	-1.0	-48.34	302.17	0.91	-47.43
C=CC(CC)CC(=O)[N-]S(=O)(=O)N(C)CCC	REAL250004802478	0	38	-1.0	-45.90	315.11	2.30	-43.60
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CN2C=N1	REAL250004802479	0	35	-1.0	-58.10	310.65	3.45	-54.65
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(=O)OCC	REAL250004802480	0	38	-1.0	-47.37	333.26	2.15	-45.22
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2O1	REAL250004802481	0	34	-1.0	-52.83	307.19	0.59	-52.24
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC2	REAL250004802482	0	37	-1.0	-60.00	317.79	2.93	-57.07
CCCN(C)S(=O)(=O)[N-]C(=O)CCC1=NOC(C)=C1	REAL250004802483	0	37	-1.0	-49.31	323.54	1.64	-47.67
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCCN1C(C)C	REAL250004802484	0	43	-1.0	-50.80	337.68	0.52	-50.28
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCC[N@@H+]1C(C)C	REAL250004802484	1	44	0.0	-39.59	332.29	2.42	-37.17
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCC[N@H+]1C(C)C	REAL250004802484	1	44	0.0	-39.82	333.67	2.40	-37.42
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1CC	REAL250004802485	0	39	-1.0	-45.85	322.36	0.66	-45.19
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1C	REAL250004802486	0	41	-1.0	-49.47	339.27	3.77	-45.70
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC(OC)=NC=N1	REAL250004802487	0	34	-1.0	-48.32	306.02	-1.50	-49.82
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(OC)=N1	REAL250004802488	0	34	-1.0	-51.36	305.77	-3.29	-54.65
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CSCC(=O)N1	REAL250004802489	0	34	-1.0	-43.62	304.98	-1.61	-45.23
CCCN(C)S(=O)(=O)[N-]C(=O)CC(C)(C)C(F)F	REAL250004802490	0	37	-1.0	-43.73	308.41	1.80	-41.93
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)N1C	REAL250004802491	0	36	-1.0	-49.02	309.13	0.09	-48.93
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)O1	REAL250004802492	0	29	-1.0	-45.46	271.72	0.15	-45.31
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCCCC1F	REAL250004802493	0	38	-1.0	-50.95	311.03	2.31	-48.64
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C)C(C)(C)C1(C)C	REAL250004802494	0	44	-1.0	-51.38	339.33	2.83	-48.55
CCCN(C)S(=O)(=O)[N-]C(=O)C1=NC=C(C)C=C1C	REAL250004802495	0	37	-1.0	-54.69	316.10	1.53	-53.16
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CC=CC1	REAL250004802496	0	36	-1.0	-48.06	300.38	2.04	-46.02
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C(C)C)COC1	REAL250004802497	0	39	-1.0	-47.89	315.38	0.23	-47.66
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C2C=COC2=CC=N1	REAL250004802498	0	34	-1.0	-57.51	303.83	0.55	-56.96
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)C=N1	REAL250004802499	0	37	-1.0	-55.77	317.43	1.43	-54.34
CCCN(C)S(=O)(=O)[N-]C(=O)CC1CCCOCC1	REAL250004802500	0	42	-1.0	-46.61	328.14	1.04	-45.57
C=CCN1C=C(C(=O)[N-]S(=O)(=O)N(C)CCC)C=N1	REAL250004802501	0	36	-1.0	-50.08	321.59	1.23	-48.85
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CCC(C)CC1	REAL250004802502	0	44	-1.0	-50.16	341.50	3.21	-46.95
CCCN(C)S(=O)(=O)[N-]C(=O)C1(CC(C)C)COC1	REAL250004802503	0	42	-1.0	-49.72	335.47	0.89	-48.83
CCCN(C)S(=O)(=O)[N-]C(=O)CC1=CN(C)N=N1	REAL250004802504	0	34	-1.0	-59.80	301.27	-0.72	-60.52
CCCN(C)S(=O)(=O)[N-]C(=O)CCC1=CC(C)=NO1	REAL250004802505	0	37	-1.0	-45.53	323.56	1.69	-43.84
CCCN(C)S(=O)(=O)[N-]C(=O)CC1C(C)(C)C1(C)C	REAL250004802506	0	44	-1.0	-49.09	348.16	3.37	-45.72
CCCN(C)S(=O)(=O)[N-]C(=O)C(CC(C)C)C(C)C	REAL250004802507	0	46	-1.0	-47.71	353.92	3.91	-43.80
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H](C)N1C=NN=N1	REAL250004802508	0	33	-1.0	-39.63	291.42	-0.64	-40.27
CCCN(C)S(=O)(=O)[N-]C(=O)CCC(=O)NC	REAL250004802509	0	35	-1.0	-48.17	304.84	-1.94	-50.11
C=C(F)C1(CC(=O)[N-]S(=O)(=O)N(C)CCC)CCC1	REAL250004802510	0	39	-1.0	-46.27	323.27	2.74	-43.53
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1F	REAL250004802511	0	33	-1.0	-48.67	308.20	2.60	-46.07
CCCN(C)S(=O)(=O)[N-]C(=O)COC1(C)CCCC1	REAL250004802512	0	42	-1.0	-50.89	338.83	2.54	-48.35
CCCN(C)S(=O)(=O)[N-]C(=O)CCC1CC(F)(F)C1	REAL250004802513	0	38	-1.0	-45.47	328.16	2.76	-42.71
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C(F)=N1	REAL250004802514	0	34	-1.0	-52.69	305.48	0.81	-51.88
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004802515	0	37	-1.0	-49.22	307.17	0.57	-48.65
CCCN(C)S(=O)(=O)[N-]C(=O)CCC1CC1(C)C	REAL250004802516	0	41	-1.0	-47.05	338.36	3.22	-43.83
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCOC(C)(C)C1	REAL250004802517	0	42	-1.0	-48.39	333.19	1.01	-47.38
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C1CC1	REAL250004802518	0	42	-1.0	-51.08	336.62	3.60	-47.48
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCCC1OC	REAL250004802519	0	39	-1.0	-53.54	320.51	0.82	-52.72
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC2CCCC21	REAL250004802520	0	39	-1.0	-48.73	309.79	2.76	-45.97
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C(=O)OC)C1	REAL250004802521	0	38	-1.0	-53.61	326.65	1.66	-51.95
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CSC(CC)=N1	REAL250004802522	0	34	-1.0	-54.27	312.00	0.41	-53.86
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCC2CC2CC1	REAL250004802523	0	42	-1.0	-48.44	330.71	3.52	-44.92
CCCN(C)S(=O)(=O)[N-]C(=O)CC1CCC=CCC1	REAL250004802524	0	42	-1.0	-47.00	331.19	3.42	-43.58
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CCCOCC1	REAL250004802525	0	37	-1.0	-49.59	305.74	0.65	-48.94
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CCCC(C)(C)C1	REAL250004802526	0	42	-1.0	-51.78	334.41	3.28	-48.50
CCCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1	REAL250004802527	0	35	-1.0	-49.83	310.05	1.47	-48.36
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)O1	REAL250004802528	0	36	-1.0	-52.73	318.59	2.43	-50.30
CCCN(C)S(=O)(=O)[N-]C(=O)CCC1(C)CC1	REAL250004802529	0	38	-1.0	-47.00	314.69	2.43	-44.57
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004802530	0	32	-1.0	-47.32	278.59	1.12	-46.20
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004802531	0	40	-1.0	-51.28	320.34	3.35	-47.93
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC2CC2CC1C	REAL250004802532	0	42	-1.0	-49.40	333.24	3.34	-46.06
CCCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N(C)CCC	REAL250004802533	0	41	-1.0	-51.04	338.62	4.32	-46.72
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN(C)C=CC1=O	REAL250004802534	0	35	-1.0	-69.88	307.62	1.62	-68.26
CCCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004802535	0	36	-1.0	-50.35	315.17	3.23	-47.12
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004802536	0	42	-1.0	-49.38	325.68	3.32	-46.06
CCCN(C)S(=O)(=O)[N-]C(=O)CC1=CON=C1C	REAL250004802537	0	34	-1.0	-47.14	301.37	0.69	-46.45
CCCN(C)S(=O)(=O)[N-]C(=O)CC1(OC)CC1	REAL250004802538	0	36	-1.0	-51.52	305.78	1.38	-50.14
CCCN(C)S(=O)(=O)[N-]C(=O)CC1CCC2CC2C1	REAL250004802539	0	42	-1.0	-47.96	332.81	3.61	-44.35
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=NS1	REAL250004802540	0	31	-1.0	-45.77	290.60	0.26	-45.51
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2C=N1	REAL250004802541	0	35	-1.0	-66.51	309.29	3.24	-63.27
CCCN(C)S(=O)(=O)[N-]C(=O)CCOCCOCC	REAL250004802542	0	42	-1.0	-47.03	356.24	0.01	-47.02
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004802543	0	32	-1.0	-49.13	283.73	1.33	-47.80
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCCO1	REAL250004802544	0	40	-1.0	-53.34	333.71	1.47	-51.87
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004802545	0	34	-1.0	-42.62	290.66	1.02	-41.60
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CCNC(=O)C1	REAL250004802546	0	39	-1.0	-53.44	320.67	-1.41	-54.85
CCCN(C)S(=O)(=O)[N-]C(=O)CC1=CC(C)=CS1	REAL250004802547	0	35	-1.0	-47.37	317.11	2.50	-44.87
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC=CCO1	REAL250004802548	0	34	-1.0	-50.59	291.30	1.00	-49.59
CCCN(C)S(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004802549	0	35	-1.0	-49.69	299.66	1.90	-47.79
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004802550	0	36	-1.0	-44.27	317.40	2.55	-41.72
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1CC1	REAL250004802551	0	39	-1.0	-52.85	326.65	4.19	-48.66
CCCN(C)S(=O)(=O)[N-]C(=O)C=CC1=NC=CS1	REAL250004802552	0	32	-1.0	-49.09	302.80	0.59	-48.50
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(OC)SC=C1	REAL250004802553	0	33	-1.0	-57.20	303.93	1.48	-55.72
CCCN(C)S(=O)(=O)[N-]C(=O)C1C(F)(F)C12CCC2	REAL250004802554	0	36	-1.0	-47.60	313.97	2.62	-44.98
C=C(C)CCCC(=O)[N-]S(=O)(=O)N(C)CCC	REAL250004802555	0	38	-1.0	-46.82	322.68	2.52	-44.30
CCCN(C)S(=O)(=O)[N-]C(=O)CCC(=O)N(C)C	REAL250004802556	0	38	-1.0	-48.26	322.61	0.01	-48.25
CCCN(C)S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-]	REAL250004802557	0	33	-1.0	-48.76	295.82	0.91	-47.85
CCCN(C)S(=O)(=O)[N-]C(=O)COCC(F)(F)F	REAL250004802558	0	32	-1.0	-49.40	299.37	0.54	-48.86
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CCCO1	REAL250004802559	0	42	-1.0	-46.04	333.43	1.15	-44.89
CCCN(C)S(=O)(=O)[N-]C(=O)C(CC)C(C)C	REAL250004802560	0	40	-1.0	-45.99	315.64	2.90	-43.09
CCCN(C)S(=O)(=O)[N-]C(=O)C1=COC2=C1COC2	REAL250004802561	0	34	-1.0	-51.42	301.59	-0.54	-51.96
C=CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N(C)CCC	REAL250004802562	0	39	-1.0	-51.55	330.56	4.11	-47.44
CCCN(C)S(=O)(=O)[N-]C(=O)CN1C=C(C#N)C=N1	REAL250004802563	0	33	-1.0	-49.59	306.73	0.61	-48.98
CCCN(C)S(=O)(=O)[N-]C(=O)C=C(C)C(C)C	REAL250004802564	0	38	-1.0	-48.98	312.91	2.28	-46.70
CCCN(C)S(=O)(=O)[N-]C(=O)CCC1=CON=C1	REAL250004802565	0	34	-1.0	-45.82	301.62	0.92	-44.90
CCCN(C)S(=O)(=O)[N-]C(=O)C1C2CCOCC21	REAL250004802566	0	37	-1.0	-50.24	308.96	0.64	-49.60
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=NC=C1	REAL250004802567	0	38	-1.0	-48.81	328.21	2.33	-46.48
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(CC)OC(C)=C1	REAL250004802568	0	38	-1.0	-51.50	326.99	2.44	-49.06
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)OC(CC)=C1	REAL250004802569	0	38	-1.0	-51.04	326.90	2.42	-48.62
CCCN(C)S(=O)(=O)[N-]C(=O)C1(F)CCOC1C	REAL250004802570	0	36	-1.0	-44.16	306.12	-0.18	-44.34
CCCN(C)S(=O)(=O)[N-]C(=O)CCCC(C)(C)CC	REAL250004802571	0	46	-1.0	-46.84	357.68	3.48	-43.36
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(CC)N=CO1	REAL250004802572	0	34	-1.0	-49.24	299.36	-1.94	-51.18
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)SC=N1	REAL250004802573	0	31	-1.0	-53.45	285.62	-0.26	-53.71
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CC(C)(C)C1	REAL250004802574	0	41	-1.0	-50.30	327.52	2.44	-47.86
CCCN(C)S(=O)(=O)[N-]C(=O)C(SC)C(C)C	REAL250004802575	0	38	-1.0	-49.27	320.09	2.21	-47.06
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004802576	0	32	-1.0	-48.31	278.60	1.13	-47.18
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=NC(C)=C1	REAL250004802577	0	37	-1.0	-49.03	321.15	1.56	-47.47
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CC(C)C1	REAL250004802578	0	38	-1.0	-50.16	305.86	1.98	-48.18
CCCN(C)S(=O)(=O)[N-]C(=O)C1(COC)CCCO1	REAL250004802579	0	40	-1.0	-53.44	333.33	-0.77	-54.21
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CNC=C1CC	REAL250004802580	0	36	-1.0	-57.43	309.88	1.35	-56.08
C#CC1(C(=O)[N-]S(=O)(=O)N(C)CCC)CCCC1	REAL250004802581	0	37	-1.0	-49.90	313.42	2.54	-47.36
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CC(C#N)C1	REAL250004802582	0	36	-1.0	-61.37	306.99	1.70	-59.67
CCCN(C)S(=O)(=O)[N-]C(=O)C1(N2C=CN=N2)CC1	REAL250004802583	0	35	-1.0	-42.28	305.55	0.51	-41.77
CCCN(C)S(=O)(=O)[N-]C(=O)C12CCC(CC1)CC2	REAL250004802584	0	42	-1.0	-50.74	327.83	3.07	-47.67
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC2=NC=NN2C=C1	REAL250004802585	0	34	-1.0	-47.22	304.89	2.54	-44.68
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]2C[C@@H]1CO2	REAL250004802586	0	40	-1.0	-49.34	315.14	0.70	-48.64
CCCN(C)S(=O)(=O)[N-]C(=O)C(CC)CCOC	REAL250004802587	0	41	-1.0	-48.30	333.42	1.36	-46.94
CCCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=NN1C	REAL250004802588	0	35	-1.0	-48.29	305.50	0.24	-48.05
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1CCF	REAL250004802589	0	35	-1.0	-44.76	310.10	1.24	-43.52
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(CC)SC=N1	REAL250004802590	0	34	-1.0	-53.93	307.09	0.50	-53.43
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)OCC1	REAL250004802591	0	34	-1.0	-49.29	289.79	0.41	-48.88
CCCN(C)S(=O)(=O)[N-]C(=O)C1=NN(CCC)C=C1	REAL250004802592	0	38	-1.0	-58.52	329.42	1.38	-57.14
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H](C)CC(F)(F)F	REAL250004802593	0	34	-1.0	-42.30	299.70	1.36	-40.94
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CN1CC	REAL250004802594	0	36	-1.0	-53.15	307.74	2.93	-50.22
CCCN(C)S(=O)(=O)[N-]C(=O)C1(CC(F)F)CCC1	REAL250004802595	0	38	-1.0	-46.51	318.67	2.24	-44.27
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(F)F	REAL250004802596	0	36	-1.0	-42.89	309.91	2.46	-40.43
CCCN(C)S(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004802597	0	32	-1.0	-47.77	282.91	-3.43	-51.20
CCCN(C)S(=O)(=O)[N-]C(=O)CN1CCNC(=O)C1	REAL250004802598	0	38	-1.0	-54.37	313.11	-4.24	-58.61
CCCN(C)S(=O)(=O)[N-]C(=O)C1NC(=O)CC1C	REAL250004802599	0	36	-1.0	-47.85	308.03	-1.77	-49.62
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C#N)CC12CCC2	REAL250004802600	0	37	-1.0	-46.28	322.85	2.69	-43.59
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CCOC2	REAL250004802601	0	40	-1.0	-48.63	327.08	0.83	-47.80
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=N1	REAL250004802602	0	38	-1.0	-56.54	324.23	2.09	-54.45
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC(CC)(CC)C1	REAL250004802603	0	44	-1.0	-49.31	345.36	3.25	-46.06
CCCN(C)S(=O)(=O)[N-]C(=O)CN1N=CN=N1	REAL250004802604	0	30	-1.0	-48.08	275.55	-1.10	-49.18
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(C)C	REAL250004802605	0	42	-1.0	-50.18	333.68	3.29	-46.89
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=N1	REAL250004802606	0	38	-1.0	-55.62	328.50	2.26	-53.36
CCCN(C)S(=O)(=O)[N-]C(=O)CCC=C(C)C	REAL250004802607	0	38	-1.0	-46.90	317.70	2.45	-44.45
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN=CC=C1OC	REAL250004802608	0	35	-1.0	-54.33	305.49	0.90	-53.43
CCCN(C)S(=O)(=O)[N-]C(=O)CCCOC(C)=O	REAL250004802609	0	37	-1.0	-48.77	323.76	1.48	-47.29
CCCN(C)S(=O)(=O)[N-]C(=O)C1=NN(CCF)C=C1	REAL250004802610	0	35	-1.0	-56.25	314.51	0.76	-55.49
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CCC(=O)C1	REAL250004802611	0	37	-1.0	-44.53	310.24	1.19	-43.34
CCCN(C)S(=O)(=O)[N-]C(=O)CC1=CN=C(C)S1	REAL250004802612	0	34	-1.0	-47.79	311.94	0.69	-47.10
CCCC(CC)CC(=O)[N-]S(=O)(=O)N(C)CCC	REAL250004802613	0	43	-1.0	-47.64	341.21	3.14	-44.50
CCCN(C)S(=O)(=O)[N-]C(=O)C1C(F)(F)C12CC2	REAL250004802614	0	33	-1.0	-47.73	301.21	2.14	-45.59
C=CCOC(=O)NCC(=O)[N-]S(=O)(=O)N(C)CCC	REAL250004802615	0	37	-1.0	-42.97	329.49	-1.66	-44.63
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(COC)C=CO1	REAL250004802616	0	36	-1.0	-50.55	317.43	-0.17	-50.72
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(OC)=C1	REAL250004802617	0	35	-1.0	-49.06	307.40	-0.40	-49.46
CCCN(C)S(=O)(=O)[N-]C(=O)C[C@H]1COC(=O)N1	REAL250004802618	0	34	-1.0	-47.89	296.95	-2.94	-50.83
CCCN(C)S(=O)(=O)[N-]C(=O)CCC1=NC(C)=CN1	REAL250004802619	0	38	-1.0	-49.66	327.95	0.80	-48.86
CCCN(C)S(=O)(=O)[N-]C(=O)COC1CCCOC1	REAL250004802620	0	40	-1.0	-48.98	332.77	0.37	-48.61
CCCN(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C(F)=C1	REAL250004802621	0	32	-1.0	-50.26	293.19	-0.27	-50.53
CCCN(C)S(=O)(=O)[N-]C(=O)C1C(C)(C)C1(F)F	REAL250004802622	0	35	-1.0	-46.33	302.28	1.82	-44.51
CCCN(C)S(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004802623	0	35	-1.0	-45.84	304.78	2.10	-43.74
CCCN(C)S(=O)(=O)[N-]C(=O)C1=NC=C(Cl)C=N1	REAL250004802624	0	30	-1.0	-51.31	291.03	-0.10	-51.41
CCCN(C)S(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004802625	0	31	-1.0	-46.05	277.61	-3.67	-49.72
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004802626	0	31	-1.0	-46.04	277.61	-3.67	-49.71
CCCN(C)S(=O)(=O)[N-]C(=O)CC(CC)C1CC1	REAL250004802627	0	41	-1.0	-46.86	330.92	3.14	-43.72
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)=CC1CC1	REAL250004802628	0	36	-1.0	-50.41	306.59	2.64	-47.77
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC2(CC(=O)N2)C1	REAL250004802629	0	37	-1.0	-49.45	317.89	-1.94	-51.39
CCCN(C)S(=O)(=O)[N-]C(=O)CCOC1CC1	REAL250004802630	0	36	-1.0	-45.04	311.12	0.56	-44.48
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1COC	REAL250004802631	0	36	-1.0	-48.97	306.12	-1.43	-50.40
CCCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=NC=N1	REAL250004802632	0	34	-1.0	-49.31	307.53	1.53	-47.78
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@](O)(C#N)C1	REAL250004802633	0	34	-1.0	-46.02	303.16	-2.11	-48.13
CCCN(C)S(=O)(=O)[N-]C(=O)C(F)CC1CCCC1	REAL250004802634	0	41	-1.0	-46.21	335.18	3.09	-43.12
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CCCO2	REAL250004802635	0	40	-1.0	-52.10	327.77	1.05	-51.05
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC2=CC=CC=C21	REAL250004802636	0	39	-1.0	-49.88	327.48	3.76	-46.12
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CC(F)C1	REAL250004802637	0	35	-1.0	-45.43	297.95	1.65	-43.78
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CCC(C)C1	REAL250004802638	0	41	-1.0	-49.82	327.88	2.75	-47.07
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(CC)OC=C1C	REAL250004802639	0	38	-1.0	-54.09	330.53	2.21	-51.88
CCCN(C)S(=O)(=O)[N-]C(=O)C12CCCC1CCC2	REAL250004802640	0	42	-1.0	-52.31	328.69	3.19	-49.12
CCCN(C)S(=O)(=O)[N-]C(=O)CC(C)(C)CCOC	REAL250004802641	0	44	-1.0	-45.05	346.32	1.18	-43.87
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)SCC	REAL250004802642	0	35	-1.0	-49.12	308.20	1.63	-47.49
CCCN(C)S(=O)(=O)[N-]C(=O)CC1COCCO1	REAL250004802643	0	37	-1.0	-51.46	310.14	-0.31	-51.77
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC(C)(CC)C1	REAL250004802644	0	41	-1.0	-49.30	329.35	2.74	-46.56
CCCN(C)S(=O)(=O)[N-]C(=O)CC(C)C(F)F	REAL250004802645	0	34	-1.0	-44.75	294.41	1.33	-43.42
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=NC=C1C	REAL250004802646	0	37	-1.0	-47.28	315.81	1.62	-45.66
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C2CCCC2=C1	REAL250004802647	0	38	-1.0	-51.09	323.29	2.19	-48.90
CCCN(C)S(=O)(=O)[N-]C(=O)CC1OCCC1(C)C	REAL250004802648	0	42	-1.0	-52.80	336.80	1.67	-51.13
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=NC(C)=N1	REAL250004802649	0	36	-1.0	-50.22	317.22	0.60	-49.62
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)SN=C1	REAL250004802650	0	31	-1.0	-44.24	286.01	0.54	-43.70
CCCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CN=CC=N1	REAL250004802651	0	34	-1.0	-50.70	307.40	-0.13	-50.83
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(F)C(F)=C1	REAL250004802652	0	31	-1.0	-39.34	290.55	0.33	-39.01
CCCN(C)S(=O)(=O)[N-]C(=O)C(OC)C(=O)OC	REAL250004802653	0	35	-1.0	-49.70	312.66	0.40	-49.30
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@]1(C)C[C@H]1C(=O)OC	REAL250004802654	0	38	-1.0	-58.45	329.73	1.76	-56.69
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC2=CC=CC=C21	REAL250004802655	0	39	-1.0	-49.44	327.63	3.77	-45.67
CCCN(C)S(=O)(=O)[N-]C(=O)C1=NN(CC#N)C=C1	REAL250004802656	0	33	-1.0	-65.75	307.35	0.36	-65.39
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CCOC2=C1	REAL250004802657	0	37	-1.0	-54.92	318.60	1.96	-52.96
CCCN(C)S(=O)(=O)[N-]C(=O)CC1C[C@@H]2COC[C@H]12	REAL250004802658	0	40	-1.0	-47.25	322.14	0.91	-46.34
CCCN(C)S(=O)(=O)[N-]C(=O)C1=NN(CC)C=N1	REAL250004802659	0	34	-1.0	-61.05	303.03	1.25	-59.80
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1CC#N	REAL250004802660	0	33	-1.0	-46.65	300.67	0.79	-45.86
CCCN(C)S(=O)(=O)[N-]C(=O)C(F)CC(C)C	REAL250004802661	0	37	-1.0	-45.91	311.90	1.82	-44.09
C=C(Cl)CCC(=O)[N-]S(=O)(=O)N(C)CCC	REAL250004802662	0	32	-1.0	-44.98	296.56	1.60	-43.38
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)CC1CCC1	REAL250004802663	0	41	-1.0	-47.96	329.37	3.00	-44.96
CCCN(C)S(=O)(=O)[N-]C(=O)CCCC1CCC1	REAL250004802664	0	41	-1.0	-46.93	336.45	3.37	-43.56
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004802665	0	41	0.0	-41.56	320.12	2.27	-39.29
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004802665	1	41	0.0	-41.52	320.12	2.27	-39.25
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCCN(C)C1	REAL250004802665	1	40	-1.0	-47.58	323.54	-0.29	-47.87
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)CN1C=CN=C1	REAL250004802666	0	38	-1.0	-43.64	323.94	2.80	-40.84
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C2OC=CC2=C1	REAL250004802667	0	34	-1.0	-49.55	305.18	-0.59	-50.14
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)N(C)CCC	REAL250004802668	0	41	-1.0	-45.24	327.58	2.73	-42.51
CCCN(C)S(=O)(=O)[N-]C(=O)CC(CC)OC	REAL250004802669	0	38	-1.0	-48.18	314.47	0.81	-47.37
CCCN(C)S(=O)(=O)[N-]C(=O)CC(CC)C1CCC1	REAL250004802670	0	44	-1.0	-47.64	345.06	3.61	-44.03
CCCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1C	REAL250004802671	0	38	-1.0	-49.56	327.89	1.98	-47.58
CCCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1C	REAL250004802672	0	38	-1.0	-48.30	328.03	2.01	-46.29
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC2CCC(C2)C1	REAL250004802673	0	42	-1.0	-49.77	324.83	3.07	-46.70
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC(=O)C1(C)C	REAL250004802674	0	37	-1.0	-42.19	310.78	1.21	-40.98
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)C	REAL250004802675	0	38	-1.0	-49.27	317.59	2.51	-46.76
CCCC1=C(C(=O)[N-]S(=O)(=O)N(C)CCC)OC=N1	REAL250004802676	0	37	-1.0	-49.73	320.85	-1.16	-50.89
CCCN(C)S(=O)(=O)[N-]C(=O)C1=NC(C)=CC=C1C	REAL250004802677	0	37	-1.0	-55.42	316.25	1.49	-53.93
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C2C=CNC2=CN=C1	REAL250004802678	0	35	-1.0	-58.19	306.64	0.35	-57.84
CCCN(C)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2	REAL250004802679	0	37	-1.0	-46.84	311.17	0.17	-46.67
CCCN(C)S(=O)(=O)[N-]C(=O)C12CC(CO1)CCC2	REAL250004802680	0	40	-1.0	-52.17	317.44	0.86	-51.31
CCCN(C)S(=O)(=O)[N-]C(=O)C12CC(C1)CO2	REAL250004802681	0	34	-1.0	-51.44	289.26	-0.33	-51.77
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004802682	0	36	-1.0	-48.20	299.16	2.17	-46.03
CCCN(C)S(=O)(=O)[N-]C(=O)CC1CC(=O)C1	REAL250004802683	0	34	-1.0	-47.53	295.87	0.89	-46.64
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=CN=NN21	REAL250004802684	0	34	-1.0	-58.98	302.84	0.76	-58.22
C#CCC1(C(=O)[N-]S(=O)(=O)N(C)CCC)CCCC1	REAL250004802685	0	40	-1.0	-51.04	329.60	3.76	-47.28
CCCN(C)S(=O)(=O)[N-]C(=O)C1(N2C=NC=N2)CC1	REAL250004802686	0	35	-1.0	-44.32	308.92	2.81	-41.51
CCCN(C)S(=O)(=O)[N-]C(=O)C=CC1=NC=CC=C1C	REAL250004802687	0	38	-1.0	-53.22	330.19	2.25	-50.97
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CSC=C1CC	REAL250004802688	0	35	-1.0	-50.40	311.38	2.41	-47.99
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC(C(C)C)C1	REAL250004802689	0	41	-1.0	-48.68	333.72	2.99	-45.69
CCCN(C)S(=O)(=O)[N-]C(=O)C1=NNC(=O)C(C)=C1	REAL250004802690	0	34	-1.0	-43.66	303.37	-1.82	-45.48
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=N1	REAL250004802691	0	34	-1.0	-61.69	304.71	0.33	-61.36
CCCN(C)S(=O)(=O)[N-]C(=O)CC1=CN=CN=C1	REAL250004802692	0	33	-1.0	-46.13	294.87	0.73	-45.40
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)CC#N	REAL250004802693	0	35	-1.0	-40.74	302.69	1.13	-39.61
CCCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004802694	0	36	-1.0	-50.35	315.17	3.23	-47.12
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C(=O)OC)CC1C	REAL250004802695	0	38	-1.0	-47.85	324.14	2.00	-45.85
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)N=C1C	REAL250004802696	0	35	-1.0	-42.73	314.94	1.28	-41.45
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C1	REAL250004802697	0	37	-1.0	-51.12	322.15	3.80	-47.32
CCCN(C)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)CO2	REAL250004802698	0	37	-1.0	-51.50	311.04	0.19	-51.31
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C2CC2)CCCO1	REAL250004802699	0	40	-1.0	-49.83	328.03	1.79	-48.04
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC(C)(F)C1	REAL250004802700	0	35	-1.0	-48.77	298.12	1.65	-47.12
CCCN(C)S(=O)(=O)[N-]C(=O)CSCC	REAL250004802701	0	32	-1.0	-47.93	289.76	1.06	-46.87
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN=CN(C)C1=O	REAL250004802702	0	34	-1.0	-64.53	300.92	0.94	-63.59
C=CCC(CC(C)C)C(=O)[N-]S(=O)(=O)N(C)CCC	REAL250004802703	0	44	-1.0	-48.05	353.15	3.60	-44.45
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCC(C)O1	REAL250004802704	0	36	-1.0	-51.93	302.57	1.14	-50.79
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C2N=CC=CN12	REAL250004802705	0	34	-1.0	-54.41	302.97	3.28	-51.13
CCCN(C)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2C	REAL250004802706	0	40	-1.0	-47.07	329.03	0.80	-46.27
CCCN(C)S(=O)(=O)[N-]C(=O)C12COC(C=CC1)C2	REAL250004802707	0	38	-1.0	-47.25	312.29	0.60	-46.65
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)N(C)CCC)=C1	REAL250004802708	0	34	-1.0	-53.67	310.02	3.30	-50.37
CCCN(C)S(=O)(=O)[N-]C(=O)C12COC(C1)CCC2	REAL250004802709	0	40	-1.0	-47.85	317.05	0.71	-47.14
CCCN(C)S(=O)(=O)[N-]C(=O)C12CCC(CO1)C2	REAL250004802710	0	37	-1.0	-52.29	305.49	0.24	-52.05
CCCN(C)S(=O)(=O)[N-]C(=O)C12CCC(C)(C1)OC2	REAL250004802711	0	40	-1.0	-48.17	326.82	0.75	-47.42
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC2(CC2F)C1	REAL250004802712	0	36	-1.0	-48.71	310.58	2.46	-46.25
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C#N)CC1(C)C	REAL250004802713	0	36	-1.0	-45.24	311.14	1.94	-43.30
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=CC(C)=C1	REAL250004802715	0	41	-1.0	-49.68	343.48	3.90	-45.78
CCCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CC=CCC1	REAL250004802716	0	39	-1.0	-47.74	317.08	2.93	-44.81
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C#N)CC2C=CC1C2	REAL250004802717	0	38	-1.0	-46.39	321.39	2.44	-43.95
CCCN(C)S(=O)(=O)[N-]C(=O)C=CCOCCOC	REAL250004802718	0	40	-1.0	-52.75	347.65	-0.38	-53.13
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC=C(C)CC1	REAL250004802719	0	39	-1.0	-47.91	320.08	2.79	-45.12
CCCN(C)S(=O)(=O)[N-]C(=O)C[C@@H](CC)C(C)C	REAL250004802720	0	43	-1.0	-47.37	333.59	2.75	-44.62
CCCN(C)S(=O)(=O)[N-]C(=O)CC1=C(C)C=CS1	REAL250004802721	0	35	-1.0	-47.86	314.63	2.41	-45.45
CCCN(C)S(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004802722	0	36	-1.0	-49.03	298.90	2.43	-46.60
CCCN(C)S(=O)(=O)[N-]C(=O)C(CC)N1C=NC=N1	REAL250004802723	0	37	-1.0	-42.56	317.15	2.56	-40.00
C#CCC1(C(=O)[N-]S(=O)(=O)N(C)CCC)CCOC1	REAL250004802724	0	38	-1.0	-47.32	314.50	0.85	-46.47
CCCN(C)S(=O)(=O)[N-]C(=O)C=CC1CCCO1	REAL250004802725	0	37	-1.0	-50.89	315.39	0.61	-50.28
CCC=CC=CC(=O)[N-]S(=O)(=O)N(C)CCC	REAL250004802726	0	36	-1.0	-49.29	315.08	2.55	-46.74
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN2N=CC=C2C=C1	REAL250004802727	0	35	-1.0	-49.70	310.01	1.92	-47.78
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCC(=O)N1CC	REAL250004802728	0	39	-1.0	-48.11	327.58	0.69	-47.42
CCCN(C)S(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004802729	0	36	-1.0	-47.74	301.27	2.26	-45.48
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=NC2=C1CCC2	REAL250004802730	0	38	-1.0	-49.82	320.70	2.19	-47.63
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCOC(=O)CC1	REAL250004802731	0	38	-1.0	-49.51	315.52	1.48	-48.03
CCCN(C)S(=O)(=O)[N-]C(=O)CCCCCF	REAL250004802732	0	37	-1.0	-47.75	316.31	2.21	-45.54
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)N(CC)N=N1	REAL250004802733	0	37	-1.0	-53.60	320.53	-0.32	-53.92
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC(=O)CO1	REAL250004802734	0	32	-1.0	-48.20	284.10	-0.61	-48.81
CCCN(C)S(=O)(=O)[N-]C(=O)CN1N=NN=C1C	REAL250004802735	0	33	-1.0	-48.91	295.19	-0.88	-49.79
CCCN(C)S(=O)(=O)[N-]C(=O)CC1CC(C(F)F)C1	REAL250004802736	0	38	-1.0	-47.16	326.97	2.70	-44.46
CCCN(C)S(=O)(=O)[N-]C(=O)CC1=CN=NN1C	REAL250004802737	0	34	-1.0	-48.33	299.62	-0.96	-49.29
CCCN(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004802738	0	33	-1.0	-51.61	290.81	1.81	-49.80
CCCN(C)S(=O)(=O)[N-]C(=O)C1=NC=C(F)C=N1	REAL250004802739	0	30	-1.0	-51.14	280.67	-0.52	-51.66
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCOCC1(C)C	REAL250004802740	0	42	-1.0	-46.35	326.06	0.91	-45.44
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=NN=CN21	REAL250004802741	0	34	-1.0	-47.09	300.21	3.42	-43.67
CCCN(C)S(=O)(=O)[N-]C(=O)CN1N=NC(C)=N1	REAL250004802742	0	33	-1.0	-49.26	297.54	-1.23	-50.49
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C=COC2=C1	REAL250004802743	0	35	-1.0	-53.34	310.05	2.48	-50.86
CCCN(C)S(=O)(=O)[N-]C(=O)C1=NN(CC)C(C)=C1	REAL250004802744	0	38	-1.0	-59.13	327.85	1.13	-58.00
CCCN(C)S(=O)(=O)[N-]C(=O)CC1CC2CC2C1	REAL250004802745	0	39	-1.0	-48.12	317.12	3.06	-45.06
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CN1CCC	REAL250004802746	0	39	-1.0	-53.23	329.28	3.68	-49.55
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CCCOC1	REAL250004802747	0	34	-1.0	-49.54	289.83	-0.07	-49.61
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN2N=NC=C2C=C1	REAL250004802748	0	34	-1.0	-47.88	304.70	0.62	-47.26
CCCN(C)S(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C1	REAL250004802749	0	42	-1.0	-48.10	341.91	3.66	-44.44
CCCN(C)S(=O)(=O)[N-]C(=O)COC1=CN(C)N=C1	REAL250004802750	0	36	-1.0	-51.13	318.95	0.42	-50.71
C=CC1(C(=O)[N-]S(=O)(=O)N(C)CCC)CCC1	REAL250004802751	0	36	-1.0	-50.54	300.17	2.30	-48.24
CCCN(C)S(=O)(=O)[N-]C(=O)C12CCC(C1)OC2	REAL250004802752	0	37	-1.0	-47.89	305.20	0.12	-47.77
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C(C)C	REAL250004802753	0	44	-1.0	-49.82	344.03	3.32	-46.50
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H](C)C2	REAL250004802754	0	36	-1.0	-50.40	303.85	2.32	-48.08
CCCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1	REAL250004802755	0	35	-1.0	-48.12	310.21	1.49	-46.63
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC2=CC=CN=C2C1	REAL250004802756	0	38	-1.0	-51.93	322.11	2.00	-49.93
CCCN(C)S(=O)(=O)[N-]C(=O)C1COC(=O)O1	REAL250004802757	0	30	-1.0	-47.53	273.83	0.18	-47.35
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)C1CCOC1	REAL250004802758	0	39	-1.0	-45.53	317.82	0.38	-45.15
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004802759	0	36	-1.0	-48.78	298.54	2.27	-46.51
CCCN(C)S(=O)(=O)[N-]C(=O)C1COC2COCC21	REAL250004802760	0	38	-1.0	-43.78	312.63	-1.63	-45.41
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=CC=N1	REAL250004802761	0	34	-1.0	-55.11	300.19	0.90	-54.21
CCCN(C)S(=O)(=O)[N-]C(=O)CC1OCCC1C	REAL250004802762	0	39	-1.0	-52.52	321.77	1.30	-51.22
CCCN(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C(C)=C1	REAL250004802763	0	35	-1.0	-58.95	306.05	0.26	-58.69
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)N(C)CCC)C2	REAL250004802764	0	40	-1.0	-48.34	334.24	3.39	-44.95
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCC2C1C2(F)F	REAL250004802765	0	36	-1.0	-52.79	304.44	2.24	-50.55
CCCN(C)S(=O)(=O)[N-]C(=O)CC12CCC(CC1)C2	REAL250004802766	0	42	-1.0	-48.72	328.79	3.30	-45.42
CCCOCCCC(=O)[N-]S(=O)(=O)N(C)CCC	REAL250004802767	0	41	-1.0	-48.09	343.75	1.34	-46.75
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=N1	REAL250004802768	0	33	-1.0	-47.38	299.54	1.48	-45.90
CCCN(C)S(=O)(=O)[N-]C(=O)CC(C)C(C)C(C)C	REAL250004802769	0	46	-1.0	-46.82	350.47	3.23	-43.59
CCCN(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](OC)C2	REAL250004802770	0	37	-1.0	-54.62	318.10	0.65	-53.97
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCC(C)(C)OC1	REAL250004802771	0	42	-1.0	-46.63	333.16	1.05	-45.58
CCCN(C)S(=O)(=O)[N-]C(=O)C12CCCC1C2(F)F	REAL250004802772	0	36	-1.0	-48.97	312.00	2.41	-46.56
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CO1	REAL250004802773	0	36	-1.0	-54.61	312.87	2.16	-52.45
CCCN(C)S(=O)(=O)[N-]C(=O)CC1(C)CCCO1	REAL250004802774	0	39	-1.0	-48.39	312.47	1.49	-46.90
CCCN(C)S(=O)(=O)[N-]C(=O)C1C2C3CC1C(=O)C32	REAL250004802775	0	36	-1.0	-57.18	306.83	1.82	-55.36
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CN2N=NC=C12	REAL250004802776	0	34	-1.0	-49.84	302.84	0.85	-48.99
CCCN(C)S(=O)(=O)[N-]C(=O)CC1CC2(CC2)C1	REAL250004802777	0	39	-1.0	-47.80	325.50	3.19	-44.61
CCCN(C)S(=O)(=O)[N-]C(=O)CC1=CC(C)=NN1C	REAL250004802778	0	38	-1.0	-49.10	328.17	0.84	-48.26
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)CC(C)CC	REAL250004802779	0	43	-1.0	-47.79	340.78	2.96	-44.83
CCCN(C)S(=O)(=O)[N-]C(=O)C12CCC(F)(CC1)C2	REAL250004802780	0	39	-1.0	-47.63	320.43	2.58	-45.05
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC12CC(C)(C)C2	REAL250004802781	0	42	-1.0	-50.45	343.55	3.54	-46.91
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCCC12CCC2	REAL250004802782	0	42	-1.0	-50.98	332.94	3.24	-47.74
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004802783	0	29	-1.0	-47.46	267.75	0.67	-46.79
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004802784	0	29	-1.0	-46.80	267.24	0.72	-46.08
CCCN(C)S(=O)(=O)[N-]C(=O)CC12CC(C)(C1)OC2	REAL250004802785	0	40	-1.0	-49.78	327.83	0.91	-48.87
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C2C=CC=CN12	REAL250004802786	0	35	-1.0	-55.23	307.25	2.70	-52.53
CCCN(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](C)C2	REAL250004802787	0	36	-1.0	-51.39	305.09	2.35	-49.04
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C)C(C#N)=C1	REAL250004802788	0	35	-1.0	-43.69	318.03	1.22	-42.47
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1	REAL250004802789	0	32	-1.0	-53.49	284.11	1.04	-52.45
CCCN(C)S(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004802790	0	35	-1.0	-46.27	295.92	1.78	-44.49
CCCN(C)S(=O)(=O)[N-]C(=O)C(F)C1CCOC1	REAL250004802791	0	36	-1.0	-44.19	302.18	-0.18	-44.37
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCC(C)(CC)O1	REAL250004802792	0	42	-1.0	-52.47	339.84	2.42	-50.05
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC2(CCC2)CO1	REAL250004802793	0	40	-1.0	-52.09	328.00	2.09	-50.00
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC2(CC(F)C2)C1	REAL250004802794	0	39	-1.0	-50.46	327.34	2.96	-47.50
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC2=CN=NN2C=C1	REAL250004802795	0	34	-1.0	-45.13	304.28	0.71	-44.42
CCCN(C)S(=O)(=O)[N-]C(=O)C12CC(C1)OC2	REAL250004802796	0	34	-1.0	-46.57	289.44	-0.47	-47.04
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC(OC)=CN=N1	REAL250004802797	0	34	-1.0	-51.62	303.51	-1.58	-53.20
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)(F)F	REAL250004802798	0	35	-1.0	-47.28	309.22	2.07	-45.21
CCCN(C)S(=O)(=O)[N-]C(=O)C1CNC(=O)CC1C	REAL250004802799	0	39	-1.0	-43.69	316.69	-1.26	-44.95
CCCN(C)S(=O)(=O)[N-]C(=O)C1(F)C(C)(C)C1(C)C	REAL250004802800	0	41	-1.0	-49.40	331.38	2.78	-46.62
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCO[C@H]1C	REAL250004802801	0	36	-1.0	-50.61	297.92	-0.36	-50.97
CCCN(C)S(=O)(=O)[N-]C(=O)CC1COC(C)(C)C1	REAL250004802802	0	42	-1.0	-47.81	341.00	1.30	-46.51
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCCCC(=O)C1	REAL250004802803	0	40	-1.0	-48.86	324.89	1.95	-46.91
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC(C#N)(OC)C1	REAL250004802804	0	37	-1.0	-44.66	322.98	0.05	-44.61
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCC2(CCC2)O1	REAL250004802805	0	40	-1.0	-53.03	329.46	2.29	-50.74
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCCC(C)CC1	REAL250004802806	0	44	-1.0	-48.35	338.30	3.32	-45.03
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CCC2=C1	REAL250004802807	0	36	-1.0	-54.02	310.39	3.49	-50.53
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004802808	0	32	-1.0	-46.99	282.66	1.49	-45.50
CCCN(C)S(=O)(=O)[N-]C(=O)C1=NC2=NC=CN2C=C1	REAL250004802809	0	34	-1.0	-57.95	305.26	3.13	-54.82
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(Cl)C(C)=NN1	REAL250004802810	0	32	-1.0	-44.75	300.73	-0.50	-45.25
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C#N)CC(=O)C1	REAL250004802811	0	32	-1.0	-40.67	294.09	0.27	-40.40
CCCN(C)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)OCC2	REAL250004802812	0	40	-1.0	-48.00	323.80	0.85	-47.15
CCCN(C)S(=O)(=O)[N-]C(=O)CCC(C)(C)C#N	REAL250004802813	0	38	-1.0	-48.38	321.22	1.81	-46.57
CCCN(C)S(=O)(=O)[N-]C(=O)CC1CCC(=O)C1	REAL250004802814	0	37	-1.0	-50.42	311.81	1.48	-48.94
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC(C2CCC2)C1	REAL250004802815	0	42	-1.0	-49.81	340.23	3.69	-46.12
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C)C=CCCC1	REAL250004802816	0	39	-1.0	-49.26	315.46	2.58	-46.68
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1COC2	REAL250004802817	0	37	-1.0	-52.88	316.24	1.41	-51.47
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCSC(C)C1	REAL250004802818	0	39	-1.0	-45.50	327.70	2.71	-42.79
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1	REAL250004802819	0	39	-1.0	-51.31	317.78	2.99	-48.32
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C2=CC=NC=C2)CC1	REAL250004802820	0	38	-1.0	-48.88	321.48	2.75	-46.13
CCCN(C)S(=O)(=O)[N-]C(=O)CCC(C)(C)F	REAL250004802821	0	37	-1.0	-46.58	310.76	1.83	-44.75
CCCN(C)S(=O)(=O)[N-]C(=O)CCC1CC(OC)C1	REAL250004802822	0	42	-1.0	-48.90	348.42	1.54	-47.36
CCCN(C)S(=O)(=O)[N-]C(=O)C1=NOC(CC)=C1C	REAL250004802823	0	37	-1.0	-53.17	320.26	1.48	-51.69
CCCN(C)S(=O)(=O)[N-]C(=O)C1(F)CC2(CCC2)C1	REAL250004802824	0	39	-1.0	-47.13	327.18	2.92	-44.21
CCCN(C)S(=O)(=O)[N-]C(=O)[C@]12COC[C@H]1C2(F)F	REAL250004802825	0	34	-1.0	-47.33	302.96	-0.19	-47.52
CCCN(C)S(=O)(=O)[N-]C(=O)CN1C=NC=N1	REAL250004802826	0	31	-1.0	-52.17	280.20	1.60	-50.57
CCCN(C)S(=O)(=O)[N-]C(=O)CC(C)(O)COC	REAL250004802827	0	39	-1.0	-50.52	324.52	-1.76	-52.28
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(CC)SC=C1	REAL250004802828	0	35	-1.0	-50.22	312.43	2.52	-47.70
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004802829	0	41	0.0	-56.18	330.31	2.17	-54.01
CCCN(C)S(=O)(=O)[N-]C(=O)C(F)C1CCOCC1	REAL250004802830	0	39	-1.0	-45.47	320.19	0.62	-44.85
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)(F)C(C)(C)F	REAL250004802831	0	37	-1.0	-49.64	306.57	1.50	-48.14
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C#N)CC2CC2C1	REAL250004802832	0	37	-1.0	-44.88	312.44	2.11	-42.77
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC(=O)NC1(C)C	REAL250004802833	0	39	-1.0	-43.07	321.81	-1.11	-44.18
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004802834	0	37	-1.0	-48.34	312.35	-1.28	-49.62
CCCN(C)S(=O)(=O)[N-]C(=O)CC1CC(C)OC1C	REAL250004802835	0	42	-1.0	-46.52	336.02	1.15	-45.37
CCCN(C)S(=O)(=O)[N-]C(=O)C1=COC(Cl)=C1	REAL250004802836	0	29	-1.0	-46.54	282.56	0.63	-45.91
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)C=C(F)S1	REAL250004802837	0	32	-1.0	-44.92	297.25	1.84	-43.08
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1[C@H](C(F)F)C1(C)C	REAL250004802838	0	38	-1.0	-51.11	314.73	2.28	-48.83
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=CC=N1	REAL250004802839	0	38	-1.0	-55.22	328.06	2.31	-52.91
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)CC1=CC=NC=C1	REAL250004802840	0	40	-1.0	-46.41	337.97	2.24	-44.17
CCCN(C)S(=O)(=O)[N-]C(=O)C1C2C3CC1CC32	REAL250004802841	0	37	-1.0	-50.64	302.81	2.68	-47.96
CCCN(C)S(=O)(=O)[N-]C(=O)C=CC1CCC1	REAL250004802842	0	36	-1.0	-49.25	307.23	2.46	-46.79
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN(C)C(C)=C1	REAL250004802843	0	36	-1.0	-59.19	311.12	2.10	-57.09
CCCN(C)S(=O)(=O)[N-]C(=O)CSCC[NH+](C)C	REAL250004802844	0	41	0.0	-64.00	347.71	2.40	-61.60
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCC[N@H+](CC)C1	REAL250004802845	0	44	0.0	-41.92	338.29	2.87	-39.05
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCC[N@@H+](CC)C1	REAL250004802845	1	44	0.0	-41.92	338.29	2.87	-39.05
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004802846	0	39	-1.0	-50.10	333.14	4.09	-46.01
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C)O1	REAL250004802847	0	31	-1.0	-49.14	281.89	-2.54	-51.68
CN1CCCC2=CC=C(S(=O)(=O)[N-]C(=O)C3CC3)C=C21	REAL250004802848	0	37	-1.0	-54.35	309.65	2.19	-52.16
CC(=O)[N-]S(=O)(=O)C1=CC=C2CCCN(C)C2=C1	REAL250004802849	0	33	-1.0	-51.92	278.83	0.59	-51.33
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCN(C)C2=C1	REAL250004802850	0	39	-1.0	-53.02	319.66	2.07	-50.95
CCCC(=O)[N-]S(=O)(=O)C1=CC=C2CCCN(C)C2=C1	REAL250004802851	0	39	-1.0	-52.71	320.61	2.17	-50.54
CCC(=O)[N-]S(=O)(=O)C1=CC=C2CCCN(C)C2=C1	REAL250004802852	0	36	-1.0	-52.41	299.12	1.40	-51.01
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2)=C1	REAL250004802853	0	30	-1.0	-49.14	285.32	2.19	-46.95
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2=CC=CO2)=C1	REAL250004802854	0	28	-1.0	-51.85	272.77	1.87	-49.98
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2CC2)=C1	REAL250004802855	0	28	-1.0	-48.82	263.25	2.37	-46.45
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2)=C1	REAL250004802856	0	31	-1.0	-52.35	290.37	3.98	-48.37
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)CC(C)C)=C1	REAL250004802857	0	33	-1.0	-46.93	290.94	2.95	-43.98
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2CCCCC2)=C1	REAL250004802858	0	37	-1.0	-48.74	314.90	4.13	-44.61
CCCCCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004802859	0	36	-1.0	-47.21	317.21	3.91	-43.30
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2=CSC=C2)=C1	REAL250004802860	0	28	-1.0	-51.25	281.52	2.83	-48.42
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC(F)=C2)C=CO1	REAL250004802861	0	31	-1.0	-50.92	292.70	2.70	-48.22
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)CC2C=CCC2)=C1	REAL250004802862	0	35	-1.0	-49.34	308.08	4.12	-45.22
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2=COC=C2)=C1	REAL250004802863	0	28	-1.0	-51.93	273.09	1.87	-50.06
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2CCC2)=C1	REAL250004802864	0	31	-1.0	-48.65	279.43	2.87	-45.78
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2CCCC2)=C1	REAL250004802865	0	34	-1.0	-48.69	295.78	3.46	-45.23
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2=CC=CS2)=C1	REAL250004802866	0	28	-1.0	-50.44	281.54	2.90	-47.54
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)CC(C)(C)C)=C1	REAL250004802867	0	36	-1.0	-45.90	305.91	3.47	-42.43
CCOCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004802868	0	31	-1.0	-49.64	287.29	1.93	-47.71
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004802869	0	31	-1.0	-49.54	282.20	2.89	-46.65
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)CCC(C)C)=C1	REAL250004802870	0	36	-1.0	-47.37	313.28	3.64	-43.73
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2)=C1	REAL250004802871	0	31	-1.0	-50.91	294.76	1.65	-49.26
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2CC=CCC2)=C1	REAL250004802872	0	35	-1.0	-48.15	306.73	4.02	-44.13
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2=CC=CN2C)=C1	REAL250004802873	0	32	-1.0	-52.27	294.42	3.82	-48.45
CSC(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004802874	0	31	-1.0	-49.38	294.23	2.58	-46.80
COCCCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004802875	0	34	-1.0	-48.82	307.89	1.42	-47.40
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004802876	0	34	-1.0	-50.28	307.52	2.62	-47.66
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004802877	0	32	-1.0	-56.73	295.70	2.44	-54.29
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)CC2CCCC2)=C1	REAL250004802878	0	37	-1.0	-48.18	315.93	4.22	-43.96
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2CC2C)=C1	REAL250004802879	0	31	-1.0	-48.30	279.16	3.08	-45.22
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004802880	0	36	-1.0	-47.09	307.24	4.15	-42.94
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC(F)=C2)O1	REAL250004802881	0	31	-1.0	-52.52	294.69	2.69	-49.83
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC(F)=C2)OC=C1	REAL250004802882	0	31	-1.0	-52.20	290.66	2.55	-49.65
CSCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004802883	0	28	-1.0	-48.24	275.78	2.01	-46.23
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004802884	0	33	-1.0	-47.88	291.39	2.88	-45.00
CSCCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004802885	0	31	-1.0	-45.19	297.45	2.82	-42.37
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C(C)(C)C)=C1	REAL250004802886	0	33	-1.0	-48.18	293.15	2.78	-45.40
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C(C)C)=C1	REAL250004802887	0	30	-1.0	-47.34	273.26	2.25	-45.09
CCCCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004802888	0	33	-1.0	-47.31	295.71	3.13	-44.18
CCCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004802889	0	30	-1.0	-47.05	274.21	2.35	-44.70
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)CC2CC2)=C1	REAL250004802890	0	31	-1.0	-47.59	283.65	3.12	-44.47
CC(=CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1)C1CC1	REAL250004802891	0	35	-1.0	-49.53	310.32	4.33	-45.20
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C=C2CCCC2)=C1	REAL250004802892	0	35	-1.0	-50.73	307.42	4.19	-46.54
COC(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004802893	0	31	-1.0	-49.83	285.66	1.66	-48.17
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004802894	0	37	-1.0	-49.25	325.23	4.44	-44.81
COC(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004802895	0	31	-1.0	-49.83	285.66	1.66	-48.17
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)CC(C)C2CC2)=C1	REAL250004802896	0	37	-1.0	-47.09	320.62	4.40	-42.69
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)COC(C)C)=C1	REAL250004802897	0	34	-1.0	-49.96	307.56	2.67	-47.29
CCCOCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004802898	0	34	-1.0	-49.55	308.79	2.73	-46.82
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004802899	0	34	-1.0	-49.88	306.74	2.50	-47.38
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2=CC=NN2C)=C1	REAL250004802900	0	31	-1.0	-46.27	289.28	2.13	-44.14
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004802901	0	36	-1.0	-49.03	307.37	3.27	-45.76
COC(C)CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004802902	0	34	-1.0	-49.36	305.53	2.21	-47.15
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004802903	0	34	-1.0	-50.46	303.73	3.77	-46.69
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC(F)=C2)N=CO1	REAL250004802904	0	30	-1.0	-53.03	285.59	-0.79	-53.82
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2(C)CCCC2)=C1	REAL250004802905	0	37	-1.0	-49.83	315.11	3.98	-45.85
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2=COC=N2)=C1	REAL250004802906	0	27	-1.0	-53.08	267.60	-1.61	-54.69
COCC(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004802907	0	34	-1.0	-45.45	306.10	1.34	-44.11
C=CCOCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004802908	0	32	-1.0	-49.88	300.19	2.50	-47.38
C=CCCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004802909	0	31	-1.0	-46.86	287.03	2.91	-43.95
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)CCC2CC2)=C1	REAL250004802910	0	34	-1.0	-47.26	305.84	3.91	-43.35
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C(C)C(C)C)=C1	REAL250004802911	0	36	-1.0	-47.38	307.29	3.44	-43.94
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004802912	0	34	-1.0	-51.15	299.16	2.11	-49.04
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004802913	0	36	-1.0	-48.11	312.89	3.64	-44.47
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2CC=CC2)=C1	REAL250004802914	0	32	-1.0	-48.07	288.25	3.36	-44.71
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)CC2CCC2)=C1	REAL250004802915	0	34	-1.0	-48.07	300.63	3.65	-44.42
CCC=CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004802916	0	31	-1.0	-49.54	287.39	2.96	-46.58
CCC1(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC(F)=C2)CC1	REAL250004802917	0	34	-1.0	-50.51	305.78	3.56	-46.95
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)CCC2CCC2)=C1	REAL250004802918	0	37	-1.0	-47.59	322.46	4.43	-43.16
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2=COCC2)=C1	REAL250004802919	0	30	-1.0	-49.71	280.47	1.45	-48.26
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C(C)C2CC2)=C1	REAL250004802920	0	34	-1.0	-47.67	303.21	3.71	-43.96
CCC1(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC(F)=C2)CCC1	REAL250004802921	0	37	-1.0	-50.66	316.46	3.88	-46.78
CCOCCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004802922	0	34	-1.0	-45.37	308.24	1.62	-43.75
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2(C)CCC2)=C1	REAL250004802923	0	34	-1.0	-49.68	298.08	3.39	-46.29
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004802924	0	34	-1.0	-47.20	308.52	3.69	-43.51
CCCC1(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC(F)=C2)CC1	REAL250004802925	0	37	-1.0	-50.94	327.14	4.32	-46.62
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2=CCCC2)=C1	REAL250004802926	0	32	-1.0	-51.27	290.77	3.47	-47.80
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2=CN(C)C=C2)=C1	REAL250004802927	0	32	-1.0	-57.13	299.52	3.48	-53.65
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C=C2CCC2)=C1	REAL250004802928	0	32	-1.0	-51.17	291.89	3.58	-47.59
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004802929	0	37	-1.0	-49.10	316.92	4.22	-44.88
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004802930	0	31	-1.0	-50.58	283.15	2.96	-47.62
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2CC23CCC3)=C1	REAL250004802931	0	35	-1.0	-50.11	310.55	4.30	-45.81
CCC(=CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1)CC	REAL250004802932	0	37	-1.0	-49.02	322.48	4.38	-44.64
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2(C(C)C)CC2)=C1	REAL250004802933	0	37	-1.0	-50.47	316.97	4.04	-46.43
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2CC(C)C2)=C1	REAL250004802934	0	34	-1.0	-48.66	299.19	3.47	-45.19
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2(C)CC2)=C1	REAL250004802935	0	31	-1.0	-49.38	282.95	3.04	-46.34
CSC=CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004802936	0	29	-1.0	-48.50	288.37	2.49	-46.01
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)=C1	REAL250004802937	0	34	-1.0	-48.90	299.85	3.58	-45.32
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)CC2=CC=CO2)=C1	REAL250004802938	0	31	-1.0	-49.54	293.49	2.70	-46.84
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC(F)=C2)CCC1	REAL250004802939	0	35	-1.0	-50.88	307.02	4.14	-46.74
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2CC2(C)C)=C1	REAL250004802940	0	34	-1.0	-48.89	299.85	3.58	-45.31
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2(C)COC2)=C1	REAL250004802941	0	32	-1.0	-45.03	289.87	0.70	-44.33
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2CCCC2C)=C1	REAL250004802942	0	37	-1.0	-49.34	311.81	3.97	-45.37
C#CCCCCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004802943	0	35	-1.0	-47.23	322.99	4.43	-42.80
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC(F)=C2)OC=N1	REAL250004802944	0	30	-1.0	-48.88	285.44	-0.81	-49.69
C#CCOCCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004802945	0	33	-1.0	-46.23	314.03	2.16	-44.07
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2CCC(C)C2)=C1	REAL250004802946	0	37	-1.0	-48.75	317.32	4.08	-44.67
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2)=C1	REAL250004802947	0	29	-1.0	-44.05	280.26	1.99	-42.06
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2=CCOCC2)=C1	REAL250004802948	0	33	-1.0	-49.94	297.44	1.78	-48.16
CC#CCCCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004802949	0	35	-1.0	-49.62	323.32	4.60	-45.02
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2C=CCCC2)=C1	REAL250004802950	0	35	-1.0	-48.89	306.34	4.03	-44.86
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004802951	0	31	-1.0	-45.37	291.40	-0.74	-46.11
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004802952	0	32	-1.0	-48.75	301.49	3.65	-45.10
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)CC2(C)CC2)=C1	REAL250004802953	0	34	-1.0	-47.51	303.92	3.60	-43.91
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250004802954	0	36	-1.0	-47.07	309.17	3.62	-43.45
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=C1	REAL250004802955	0	31	-1.0	-49.40	284.64	3.04	-46.36
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC(F)=C2)=CO1	REAL250004802956	0	31	-1.0	-51.92	294.99	2.70	-49.22
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)CC2=NNC=C2)=C1	REAL250004802957	0	31	-1.0	-55.24	291.79	1.02	-54.22
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C(F)C(C)C)=C1	REAL250004802958	0	33	-1.0	-47.71	299.98	2.88	-44.83
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)CC2=COC=C2)=C1	REAL250004802959	0	31	-1.0	-48.83	293.46	2.53	-46.30
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)=C1	REAL250004802960	0	31	-1.0	-49.38	284.62	3.04	-46.34
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2=CC=NC=N2)=C1	REAL250004802961	0	29	-1.0	-49.28	281.19	1.89	-47.39
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2(F)CCC2)=C1	REAL250004802962	0	31	-1.0	-47.04	285.91	2.90	-44.14
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2=CN=NN2C)=C1	REAL250004802963	0	30	-1.0	-42.28	284.30	0.72	-41.56
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCCC2)O1	REAL250004806461	0	32	-1.0	-54.23	284.72	2.61	-51.62
C=CCS(=O)(=O)[N-]C(=O)CN1CCNC(=O)C1	REAL250004806462	0	31	-1.0	-47.97	268.37	-4.46	-52.43
C=CCS(=O)(=O)[N-]C(=O)C1CCC(=O)C(CC)C1	REAL250004806463	0	36	-1.0	-47.83	302.82	2.66	-45.17
C=CCS(=O)(=O)[N-]C(=O)C1=C2C=COC2=CC=C1F	REAL250004806464	0	28	-1.0	-60.59	274.18	2.20	-58.39
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2N=CC(=O)NC2=C1	REAL250004806465	0	30	-1.0	-48.70	285.30	-0.78	-49.48
C=CCS(=O)(=O)[N-]C(=O)C1(C#N)CC12CCOCC2	REAL250004806466	0	34	-1.0	-46.18	299.66	1.22	-44.96
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1C1=CC=CN=C1	REAL250004806467	0	35	-1.0	-48.92	309.42	0.98	-47.94
C=CCS(=O)(=O)[N-]C(=O)C1(C#N)CC12CCC2	REAL250004806468	0	30	-1.0	-46.43	278.77	2.57	-43.86
C=CCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCOC2	REAL250004806469	0	33	-1.0	-49.35	283.09	0.73	-48.62
C=CCS(=O)(=O)[N-]C(=O)CC1(COC)CCOCC1	REAL250004806470	0	39	-1.0	-46.54	312.48	-0.16	-46.70
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=N1	REAL250004806471	0	31	-1.0	-57.45	280.14	1.99	-55.46
C=CCS(=O)(=O)[N-]C(=O)C1CNC(=O)CC1(C)C	REAL250004806472	0	35	-1.0	-45.12	290.20	-0.91	-46.03
C=CCS(=O)(=O)[N-]C(=O)C1=COC2=C1CCCC2	REAL250004806473	0	32	-1.0	-55.44	283.25	2.59	-52.85
C=CCS(=O)(=O)[N-]C(=O)C1CC(CC)(CC)C1	REAL250004806474	0	37	-1.0	-49.98	301.37	3.15	-46.83
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(C)C	REAL250004806475	0	35	-1.0	-50.61	289.36	3.19	-47.42
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=N1	REAL250004806476	0	31	-1.0	-56.66	284.42	2.14	-54.52
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CCC2)C=C1C	REAL250004806477	0	37	-1.0	-49.01	315.85	3.39	-45.62
C=CCS(=O)(=O)[N-]C(=O)C1=CN=CC=C1OC	REAL250004806478	0	28	-1.0	-55.56	261.41	0.63	-54.93
C=CCS(=O)(=O)[N-]C(=O)C1=NN2CCNC(=O)C2=C1	REAL250004806479	0	30	-1.0	-62.38	281.79	-2.73	-65.11
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CN=C2C=C1C	REAL250004806480	0	32	-1.0	-52.78	290.66	1.09	-51.69
C=CCS(=O)(=O)[N-]C(=O)C(CC(C)C)NC(C)=O	REAL250004806481	0	37	-1.0	-59.07	312.61	1.27	-57.80
C=CCS(=O)(=O)[N-]C(=O)C1CCC2C(CC1)C2(F)F	REAL250004806482	0	35	-1.0	-52.21	291.36	3.37	-48.84
C=CCS(=O)(=O)[N-]C(=O)C1(C(=O)OCC)CC=CC1	REAL250004806483	0	35	-1.0	-49.32	310.46	2.98	-46.34
C=CCS(=O)(=O)[N-]C(=O)CCC1=NC(C)=C(C)O1	REAL250004806484	0	33	-1.0	-49.89	301.12	-0.46	-50.35
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CNC2=O	REAL250004806485	0	30	-1.0	-47.62	279.48	-0.58	-48.20
C=CCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H](C2CC2)O1	REAL250004806486	0	39	-1.0	-54.30	325.94	3.93	-50.37
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(CC2CCC2)C=C1	REAL250004806487	0	38	-1.0	-52.84	329.89	5.54	-47.30
C=CCS(=O)(=O)[N-]C(=O)C1=CN(C2COC2)N=N1	REAL250004806488	0	29	-1.0	-54.49	274.76	-2.64	-57.13
C=CCS(=O)(=O)[N-]C(=O)C1=NN(CCF)C=C1	REAL250004806489	0	28	-1.0	-56.62	270.52	0.68	-55.94
C=CCS(=O)(=O)[N-]C(=O)CCC1=CC=C(F)N=C1	REAL250004806490	0	30	-1.0	-46.26	283.82	1.57	-44.69
C=CCS(=O)(=O)[N-]C(=O)C1CC(C)(C)OC(C)(C)C1	REAL250004806491	0	41	-1.0	-48.62	329.23	2.41	-46.21
C=CCS(=O)(=O)[N-]C(=O)C12OC3C4COCC3C1C42	REAL250004806492	0	33	-1.0	-56.02	284.72	-0.30	-56.32
C=CCS(=O)(=O)[N-]C(=O)CC1=CN=C(C)S1	REAL250004806493	0	27	-1.0	-48.61	267.86	0.57	-48.04
C=CCS(=O)(=O)[N-]C(=O)C1=COC2=C1CSC2	REAL250004806494	0	27	-1.0	-51.51	267.80	1.54	-49.97
C=CCS(=O)(=O)[N-]C(=O)C1=COC2=CC=C(C)C=C12	REAL250004806495	0	31	-1.0	-57.03	288.29	2.92	-54.11
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2SCCCC2=C1	REAL250004806496	0	33	-1.0	-52.14	301.36	4.21	-47.93
C=CCS(=O)(=O)[N-]C(=O)C1=COC2=CC(C)=CC=C12	REAL250004806497	0	31	-1.0	-55.65	288.26	2.93	-52.72
C=CCS(=O)(=O)[N-]C(=O)CC1=CC2=CC=CC=C2N=C1	REAL250004806498	0	33	-1.0	-51.62	302.33	2.96	-48.66
C=CCS(=O)(=O)[N-]C(=O)CN1N=NC(C(C)(C)C)=N1	REAL250004806499	0	35	-1.0	-51.64	315.21	0.25	-51.39
C=CCS(=O)(=O)[N-]C(=O)C1C(F)(F)C12CC2	REAL250004806500	0	26	-1.0	-48.91	257.12	2.02	-46.89
C=CCS(=O)(=O)[N-]C(=O)C1=NN(C2CC2(F)F)C=C1	REAL250004806501	0	29	-1.0	-62.03	285.48	1.40	-60.63
C=CCS(=O)(=O)[N-]C(=O)C(F)C1=CC=C(F)C=C1	REAL250004806502	0	28	-1.0	-46.92	271.48	2.70	-44.22
C=CCOC(=O)NCC(=O)[N-]S(=O)(=O)CC=C	REAL250004806503	0	30	-1.0	-44.03	285.40	-1.78	-45.81
C=CCS(=O)(=O)[N-]C(=O)C1=C(COC)C=CO1	REAL250004806504	0	29	-1.0	-51.04	273.44	-0.27	-51.31
C=CCS(=O)(=O)[N-]C(=O)C1=CN(CCCF)N=N1	REAL250004806505	0	30	-1.0	-54.69	287.79	-0.02	-54.71
C=CCS(=O)(=O)[N-]C(=O)C1=CN2N=CC(C#N)=C2N=C1	REAL250004806506	0	28	-1.0	-43.55	282.37	1.39	-42.16
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=C(S1)N(C)N=C2	REAL250004806507	0	28	-1.0	-50.92	279.56	1.05	-49.87
C=CCS(=O)(=O)[N-]C(=O)C1CC2C=CCC(C2)C1	REAL250004806508	0	36	-1.0	-46.94	268.92	4.27	-42.67
C=CCS(=O)(=O)[N-]C(=O)C1=CN=CC(OC)=C1	REAL250004806509	0	28	-1.0	-50.30	263.31	-0.51	-50.81
C=CCS(=O)(=O)[N-]C(=O)CCC1=NC(C)=CN1	REAL250004806510	0	31	-1.0	-50.56	283.86	0.68	-49.88
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1C1=NC=CN1C	REAL250004806511	0	36	-1.0	-49.17	314.68	0.89	-48.28
C=CCS(=O)(=O)[N-]C(=O)C(OC)C1CC(F)(F)C1	REAL250004806512	0	32	-1.0	-48.35	295.18	1.94	-46.41
C=CCS(=O)(=O)[N-]C(=O)COC1CCCOC1	REAL250004806513	0	33	-1.0	-50.30	288.68	0.12	-50.18
C=CCS(=O)(=O)[N-]C(=O)C1CC(C)(C(C)(C)C)C1	REAL250004806514	0	40	-1.0	-50.35	314.81	3.38	-46.97
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C2C(=C1)CCN2C	REAL250004806515	0	37	-1.0	-49.97	321.93	2.44	-47.53
C=CCS(=O)(=O)[N-]C(=O)CCC1=NN(C)C(C)=C1	REAL250004806516	0	34	-1.0	-53.37	305.71	1.60	-51.77
C=CCS(=O)(=O)[N-]C(=O)C1C(C)(C)C1(F)F	REAL250004806517	0	28	-1.0	-47.05	258.20	1.64	-45.41
C=CCS(=O)(=O)[N-]C(=O)[C@]12CCC[C@H]1CC(=O)C2	REAL250004806518	0	34	-1.0	-55.48	287.49	2.18	-53.30
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=O)NCC2=C1	REAL250004806519	0	30	-1.0	-50.90	281.02	-0.49	-51.39
C=CCS(=O)(=O)[N-]C(=O)C1=NC=C(Cl)C=N1	REAL250004806520	0	23	-1.0	-52.31	247.04	-0.19	-52.50
C=CCS(=O)(=O)[N-]C(=O)C1=C(CC)N(CC)N=C1	REAL250004806521	0	34	-1.0	-52.75	302.84	1.76	-50.99
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)C=C1F	REAL250004806522	0	29	-1.0	-47.79	287.44	3.02	-44.77
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2CCOCC2=C1	REAL250004806523	0	33	-1.0	-53.53	292.50	2.09	-51.44
C=CCS(=O)(=O)[N-]C(=O)C1=CSC(COCC)=N1	REAL250004806524	0	31	-1.0	-55.93	301.94	-0.44	-56.37
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)C(F)=C1	REAL250004806525	0	30	-1.0	-54.84	283.83	2.49	-52.35
C=CCS(=O)(=O)[N-]C(=O)C1CC2(CC(=O)N2)C1	REAL250004806526	0	30	-1.0	-50.12	273.90	-2.04	-52.16
C=CCS(=O)(=O)[N-]C(=O)C1CCC2=NN=NN2C1	REAL250004806527	0	30	-1.0	-43.10	271.22	-0.37	-43.47
C=CCS(=O)(=O)[N-]C(=O)C1=CC=NN1COC	REAL250004806528	0	29	-1.0	-50.62	271.58	-1.23	-51.85
C=CCS(=O)(=O)[N-]C(=O)CN1N=NN=C1C1CC1	REAL250004806529	0	30	-1.0	-50.69	282.92	0.51	-50.18
C=CCS(=O)(=O)[N-]C(=O)C1=NN(CC)C=C1Cl	REAL250004806530	0	28	-1.0	-57.77	279.07	1.04	-56.73
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=N1	REAL250004806531	0	27	-1.0	-50.15	263.44	1.42	-48.73
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CC(OC)=NS1	REAL250004806532	0	29	-1.0	-46.42	290.95	-0.85	-47.27
C=CCS(=O)(=O)[N-]C(=O)C(CC)C1CCOCC1	REAL250004806533	0	38	-1.0	-49.91	302.10	1.47	-48.44
C=CCS(=O)(=O)[N-]C(=O)CCC1CCC(=O)NC1	REAL250004806534	0	35	-1.0	-49.08	300.61	-0.40	-49.48
C=CCS(=O)(=O)[N-]C(=O)C1=CON=C1C1CCC1	REAL250004806535	0	31	-1.0	-48.53	282.82	2.00	-46.53
C=CCS(=O)(=O)[N-]C(=O)C(F)CC1CCCC1	REAL250004806536	0	34	-1.0	-47.32	293.02	3.03	-44.29
C=CCS(=O)(=O)[N-]C(=O)C1CC(C)(C)C1C(F)(F)F	REAL250004806537	0	34	-1.0	-47.79	299.53	2.77	-45.02
C=CCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCCO2	REAL250004806538	0	33	-1.0	-52.98	283.78	0.94	-52.04
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=O)NCCC2=C1	REAL250004806539	0	33	-1.0	-52.83	298.33	0.48	-52.35
C=CCS(=O)(=O)[N-]C(=O)C1CCC(=O)N(C(C)C)C1	REAL250004806540	0	38	-1.0	-44.77	314.63	1.69	-43.08
C=CCS(=O)(=O)[N-]C(=O)CC1CCCC2(CCC2)O1	REAL250004806541	0	39	-1.0	-54.87	321.05	3.36	-51.51
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2CNC(=O)C2=C1	REAL250004806542	0	30	-1.0	-63.61	280.98	-0.49	-64.10
C=CCS(=O)(=O)[N-]C(=O)C1CNC(=O)CC12CCC2	REAL250004806543	0	36	-1.0	-51.59	299.98	-0.19	-51.78
C=CCS(=O)(=O)[N-]C(=O)C1C[C@H]2CC(OC)[C@H]2C1	REAL250004806544	0	36	-1.0	-49.60	302.70	1.60	-48.00
C=CCS(=O)(=O)[N-]C(=O)C1=C2C=C(C)OC2=CC=C1	REAL250004806545	0	31	-1.0	-57.88	285.80	3.14	-54.74
C=CCS(=O)(=O)[N-]C(=O)[C@H]1CCC2=CC=CC=C21	REAL250004806546	0	32	-1.0	-50.39	283.57	3.65	-46.74
C=CCS(=O)(=O)[N-]C(=O)CC12CCC(CC1)C2(C)C	REAL250004806547	0	41	-1.0	-49.68	315.69	3.88	-45.80
C=CCS(=O)(=O)[N-]C(=O)CN1C=C(C2CCOC2)C=N1	REAL250004806548	0	36	-1.0	-53.07	318.34	0.73	-52.34
C=CCS(=O)(=O)[N-]C(=O)C1CCC2(CCC2)CC1	REAL250004806549	0	38	-1.0	-49.64	307.16	3.80	-45.84
C=CCS(=O)(=O)[N-]C(=O)C1=CC(CC)=CC2=C1OCC2	REAL250004806550	0	36	-1.0	-61.56	316.60	4.15	-57.41
C=CCS(=O)(=O)[N-]C(=O)C1=C2C=CSC2=CC=C1	REAL250004806551	0	28	-1.0	-53.94	271.42	3.30	-50.64
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C(F)(F)F)=CS1	REAL250004806552	0	25	-1.0	-48.21	269.82	1.97	-46.24
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(OCC2CC2)=C1	REAL250004806553	0	36	-1.0	-55.49	321.78	3.82	-51.67
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)(F)F)=C1	REAL250004806554	0	31	-1.0	-53.09	291.96	3.54	-49.55
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2C=CSC2=C1	REAL250004806555	0	28	-1.0	-53.56	275.67	3.39	-50.17
C=CCS(=O)(=O)[N-]C(=O)C1=C(CC)OC=C1C	REAL250004806556	0	31	-1.0	-54.81	286.54	2.13	-52.68
C=CCS(=O)(=O)[N-]C(=O)C12CCCC1CCC2	REAL250004806557	0	35	-1.0	-52.82	284.70	3.08	-49.74
C=CCS(=O)(=O)[N-]C(=O)C1CCC2=NC(C)=NC=C2C1	REAL250004806558	0	36	-1.0	-46.93	312.94	2.22	-44.71
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC(OC)=C1	REAL250004806559	0	31	-1.0	-49.18	287.74	-0.65	-49.83
C=CCS(=O)(=O)[N-]C(=O)CC(C)(C)CCOC	REAL250004806560	0	37	-1.0	-45.61	302.23	0.97	-44.64
C=CCS(=O)(=O)[N-]C(=O)CC(C)(C)C(C)(F)F	REAL250004806561	0	33	-1.0	-45.13	278.08	1.98	-43.15
C=CCS(=O)(=O)[N-]C(=O)CCC=CBr	REAL250004806562	0	25	-1.0	-44.81	256.92	1.66	-43.15
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC=C1C	REAL250004806563	0	30	-1.0	-48.45	271.73	1.46	-46.99
C=CCS(=O)(=O)[N-]C(=O)C(C)C1=CC(C)=CC(F)=C1	REAL250004806564	0	34	-1.0	-50.86	305.90	3.85	-47.01
C=CCS(=O)(=O)[N-]C(=O)C1CCCC2=CC=NN21	REAL250004806565	0	32	-1.0	-54.53	281.49	1.49	-53.04
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCC2=C1	REAL250004806566	0	31	-1.0	-52.02	279.30	2.10	-49.92
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)N=C1C	REAL250004806567	0	33	-1.0	-45.71	297.50	2.27	-43.44
C=CCS(=O)(=O)[N-]C(=O)CC1OCCC1(C)C	REAL250004806568	0	35	-1.0	-53.47	292.81	1.52	-51.95
C=CCS(=O)(=O)[N-]C(=O)CCC1=NN=C(C)N1C	REAL250004806569	0	33	-1.0	-52.71	297.96	2.24	-50.47
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C(CC)N=C1C	REAL250004806570	0	32	-1.0	-45.14	288.47	1.18	-43.96
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1CO[C@@H]2CCCC[C@@H]21	REAL250004806571	0	36	-1.0	-49.26	291.78	1.28	-47.98
C=CCS(=O)(=O)[N-]C(=O)C1CC2CC1C1C2C1(F)F	REAL250004806572	0	33	-1.0	-49.80	284.24	3.17	-46.63
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]2[C@@H](C1)C2(F)F	REAL250004806573	0	32	-1.0	-50.75	279.85	2.90	-47.85
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC(C)=N1	REAL250004806574	0	29	-1.0	-51.07	273.13	0.48	-50.59
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCCNC2=O)O1	REAL250004806575	0	33	-1.0	-57.79	298.73	-0.76	-58.55
C=CCS(=O)(=O)[N-]C(=O)C1=C(Cl)C(CC)=NN1C	REAL250004806576	0	31	-1.0	-47.62	296.03	1.99	-45.63
C=CCS(=O)(=O)[N-]C(=O)C1CC(=O)NC2=NC=CC=C21	REAL250004806577	0	32	-1.0	-53.86	292.68	-0.01	-53.87
C=CCS(=O)(=O)[N-]C(=O)C1(C2CCCCO2)CC1	REAL250004806578	0	36	-1.0	-49.36	302.34	2.28	-47.08
C=CCS(=O)(=O)[N-]C(=O)C1=C2COC(C)(C)C2=NN1	REAL250004806579	0	33	-1.0	-46.86	297.35	-1.08	-47.94
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C2CCOCC2)=NN1	REAL250004806580	0	36	-1.0	-47.78	314.49	-0.32	-48.10
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CN=CC=N1	REAL250004806581	0	27	-1.0	-51.58	263.31	-0.24	-51.82
C=CCS(=O)(=O)[N-]C(=O)C1=CN(C2CCCC2)N=C1	REAL250004806582	0	35	-1.0	-51.40	305.99	2.36	-49.04
C=CCS(=O)(=O)[N-]C(=O)CCN1C=CC2=CC=CN=C21	REAL250004806583	0	34	-1.0	-52.27	310.28	3.77	-48.50
C=CCS(=O)(=O)[N-]C(=O)C1=CSC(CCC)=N1	REAL250004806584	0	30	-1.0	-54.77	289.41	1.09	-53.68
C=CCS(=O)(=O)[N-]C(=O)C1=C(Cl)C(C)=NN1C	REAL250004806585	0	28	-1.0	-47.46	274.55	1.26	-46.20
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C(F)C(F)=C1	REAL250004806586	0	24	-1.0	-40.84	246.46	0.22	-40.62
C=CCS(=O)(=O)[N-]C(=O)C(OC)C(=O)OC	REAL250004806587	0	28	-1.0	-51.23	268.57	0.16	-51.07
C=CCS(=O)(=O)[N-]C(=O)[C@@]1(C)C[C@H]1C(=O)OC	REAL250004806588	0	31	-1.0	-59.23	285.64	1.66	-57.57
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1CCC2=CC=CC=C21	REAL250004806589	0	32	-1.0	-51.19	281.05	3.89	-47.30
C=CCS(=O)(=O)[N-]C(=O)C1=NC=CC(OC)=C1F	REAL250004806590	0	28	-1.0	-60.79	268.78	-0.49	-61.28
C=CCS(=O)(=O)[N-]C(=O)C1=NN(CC#N)C=C1	REAL250004806591	0	26	-1.0	-66.16	263.39	0.27	-65.89
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2CCOC2=C1	REAL250004806592	0	30	-1.0	-56.15	274.61	1.87	-54.28
C=CCS(=O)(=O)[N-]C(=O)CC1C[C@@H]2COC[C@H]12	REAL250004806593	0	33	-1.0	-47.72	278.16	0.81	-46.91
C=CCS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=C(OC)C=C1	REAL250004806594	0	36	-1.0	-49.56	320.53	3.18	-46.38
C=CCS(=O)(=O)[N-]C(=O)CN1N=NC(C2CC2)=N1	REAL250004806595	0	30	-1.0	-51.69	284.91	0.16	-51.53
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2OC(C)(C)OC2=C1	REAL250004806596	0	34	-1.0	-51.84	306.91	2.32	-49.52
C=CCS(=O)(=O)[N-]C(=O)C1=CC(OC)=CC2=C1OCC2	REAL250004806597	0	34	-1.0	-59.52	303.21	1.99	-57.53
C=CCS(=O)(=O)[N-]C(=O)CCN1C=NC(C)=CC1=O	REAL250004806598	0	33	-1.0	-52.83	303.00	2.01	-50.82
C=CCS(=O)(=O)[N-]C(=O)C1=C2SC=C(C)C2=NC=N1	REAL250004806599	0	29	-1.0	-51.47	285.96	1.82	-49.65
C=CCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC#N	REAL250004806600	0	26	-1.0	-48.40	258.87	0.77	-47.63
C=CCS(=O)(=O)[N-]C(=O)C(C)CN1C=CN=C1	REAL250004806601	0	31	-1.0	-44.53	279.85	2.68	-41.85
C=CCS(=O)(=O)[N-]C(=O)C=CCOC1=CC=CC=C1	REAL250004806602	0	33	-1.0	-51.81	304.29	2.82	-48.99
C=CCS(=O)(=O)[N-]C(=O)[C@@H](C)C1=CC=C2OCOC2=C1	REAL250004806603	0	34	-1.0	-48.74	304.12	1.78	-46.96
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CC(F)=CC=C21	REAL250004806604	0	31	-1.0	-52.58	286.62	4.31	-48.27
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C2OC=CC2=C1	REAL250004806605	0	27	-1.0	-50.76	261.09	-0.71	-51.47
C=CCS(=O)(=O)[N-]C(=O)C1=CC=NN1C1CC1(F)F	REAL250004806606	0	29	-1.0	-47.71	280.55	2.11	-45.60
C=CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](OC(C)(C)C)C1	REAL250004806607	0	38	-1.0	-52.06	318.51	2.01	-50.05
C=CCS(=O)(=O)[N-]C(=O)CC(CC)C1CCC1	REAL250004806608	0	37	-1.0	-48.47	300.97	3.45	-45.02
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1C	REAL250004806609	0	31	-1.0	-50.70	283.80	1.86	-48.84
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1C	REAL250004806610	0	31	-1.0	-49.53	283.95	1.90	-47.63
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC(Cl)=C1	REAL250004806611	0	28	-1.0	-48.18	283.00	1.82	-46.36
C=CCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CS1	REAL250004806612	0	29	-1.0	-50.80	275.30	2.91	-47.89
C=CCS(=O)(=O)[N-]C(=O)C1=C(OC)C(OC)=CS1	REAL250004806613	0	30	-1.0	-54.94	290.70	0.81	-54.13
C=CCS(=O)(=O)[N-]C(=O)C1CC2CCC(C2)C1	REAL250004806614	0	35	-1.0	-50.31	280.84	2.95	-47.36
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=C(C)C=C2N=C1	REAL250004806615	0	33	-1.0	-51.19	301.44	3.05	-48.14
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(OC)=C1F	REAL250004806616	0	29	-1.0	-52.15	282.78	1.56	-50.59
C=CCS(=O)(=O)[N-]C(=O)C1=CN=CC(C2=COC=C2)=C1	REAL250004806617	0	31	-1.0	-50.66	292.94	1.82	-48.84
C=CCS(=O)(=O)[N-]C(=O)C1CCS(=O)(=O)C1(C)C	REAL250004806618	0	34	-1.0	-51.11	295.86	-1.22	-52.33
C=CCS(=O)(=O)[N-]C(=O)C1=C(CCC)N=CO1	REAL250004806619	0	30	-1.0	-50.33	276.86	-1.29	-51.62
C=CCS(=O)(=O)[N-]C(=O)C1=NC(C)=CC=C1C	REAL250004806620	0	30	-1.0	-55.63	272.26	1.35	-54.28
C=CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H](N2C=CN=N2)C1	REAL250004806621	0	31	-1.0	-53.14	280.26	0.32	-52.82
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C(CCC)C=C1	REAL250004806622	0	37	-1.0	-48.75	325.54	4.82	-43.93
C=CCS(=O)(=O)[N-]C(=O)C1=CC(=O)N(C(C)C)C=C1	REAL250004806623	0	34	-1.0	-58.31	302.15	2.15	-56.16
C=CCS(=O)(=O)[N-]C(=O)C(C)C(C)C1=CC=C(F)C=C1	REAL250004806624	0	37	-1.0	-47.57	319.18	4.28	-43.29
C=CCS(=O)(=O)[N-]C(=O)CC1(C=C)CCOCC1	REAL250004806625	0	36	-1.0	-45.58	289.26	0.95	-44.63
C=CCS(=O)(=O)[N-]C(=O)C1=CN(C2=NN(C)C=C2)C=N1	REAL250004806626	0	32	-1.0	-65.47	304.12	3.09	-62.38
C=CCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=C(F)C=C1	REAL250004806627	0	32	-1.0	-48.88	292.46	3.86	-45.02
C=CCS(=O)(=O)[N-]C(=O)C1=CSC(CCCC)=N1	REAL250004806628	0	33	-1.0	-54.74	310.91	1.87	-52.87
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)CF)C=C1	REAL250004806629	0	30	-1.0	-55.30	287.57	2.66	-52.64
C=CCS(=O)(=O)[N-]C(=O)C1=C2C=CNC2=CN=C1	REAL250004806630	0	28	-1.0	-59.25	262.55	0.22	-59.03
C=CCS(=O)(=O)[N-]C(=O)C1(C)CCC(C)(C)CC1	REAL250004806631	0	40	-1.0	-51.02	310.64	3.38	-47.64
C=CCS(=O)(=O)[N-]C(=O)C1(C#N)CC1C(F)(F)F	REAL250004806632	0	26	-1.0	-42.30	267.37	1.48	-40.82
C=CCS(=O)(=O)[N-]C(=O)C12CC(CO1)CCC2	REAL250004806633	0	33	-1.0	-53.14	273.35	0.75	-52.39
C=CCS(=O)(=O)[N-]C(=O)C12CCOC1CCOC2	REAL250004806634	0	34	-1.0	-54.48	282.40	0.12	-54.36
C=CCS(=O)(=O)[N-]C(=O)C1(CC(C)=O)CCCC1	REAL250004806635	0	36	-1.0	-61.52	302.61	2.93	-58.59
C=CCS(=O)(=O)[N-]C(=O)C(C1CC1)C1CCCO1	REAL250004806636	0	36	-1.0	-46.49	303.45	2.36	-44.13
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=NC(CC)=CN21	REAL250004806637	0	34	-1.0	-50.80	304.75	4.13	-46.67
C=CCS(=O)(=O)[N-]C(=O)CC1CCCC(C#N)C1	REAL250004806638	0	35	-1.0	-58.88	297.44	2.85	-56.03
C=CCS(=O)(=O)[N-]C(=O)CC1CCN2C=NC=C2C1	REAL250004806639	0	35	-1.0	-53.14	299.76	3.50	-49.64
C=CCS(=O)(=O)[N-]C(=O)CCCCCN1C=NN=N1	REAL250004806640	0	35	-1.0	-58.82	316.57	2.13	-56.69
C=CCS(=O)(=O)[N-]C(=O)CCC1=NC=C(F)C=N1	REAL250004806641	0	29	-1.0	-48.34	278.96	0.67	-47.67
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2NC(=O)NCC2=C1	REAL250004806642	0	32	-1.0	-50.92	293.06	-0.89	-51.81
C=CCS(=O)(=O)[N-]C(=O)C1=NN(C)C2=CC=C(F)C=C21	REAL250004806643	0	31	-1.0	-61.59	294.98	1.92	-59.67
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CCOC2)C=C1	REAL250004806644	0	36	-1.0	-52.04	312.95	2.65	-49.39
C=CCS(=O)(=O)[N-]C(=O)C1=CN=CC2=C1CCCC2	REAL250004806645	0	34	-1.0	-51.60	290.88	2.65	-48.95
C=CCS(=O)(=O)[N-]C(=O)C1=C2C(C)=CC=CN2N=C1	REAL250004806646	0	31	-1.0	-57.16	278.84	2.27	-54.89
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CN=NN21	REAL250004806647	0	27	-1.0	-58.86	258.85	0.67	-58.19
C=CCS(=O)(=O)[N-]C(=O)C1=NC2=C(C)C=NN2C=C1	REAL250004806648	0	30	-1.0	-51.49	283.89	1.49	-50.00
C=CCS(=O)(=O)[N-]C(=O)C1=C2SN=CC2=CC=C1	REAL250004806649	0	27	-1.0	-59.53	268.75	2.17	-57.36
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)C=N1	REAL250004806650	0	27	-1.0	-53.00	268.84	1.04	-51.96
C=CCS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=C(F)C=C1	REAL250004806651	0	28	-1.0	-49.89	279.57	3.42	-46.47
C#CCC1(C(=O)[N-]S(=O)(=O)CC=C)CCCC1	REAL250004806652	0	33	-1.0	-51.75	286.57	3.64	-48.11
C=CCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCCO1	REAL250004806653	0	29	-1.0	-46.47	267.88	-0.02	-46.49
C=CCS(=O)(=O)[N-]C(=O)C1CCCC2=C1N=CS2	REAL250004806654	0	31	-1.0	-54.78	285.14	1.78	-53.00
C=CCS(=O)(=O)[N-]C(=O)C1(N2C=NC=N2)CC1	REAL250004806655	0	28	-1.0	-45.56	264.83	2.69	-42.87
C=CCS(=O)(=O)[N-]C(=O)C1CC(F)(F)CCC1(C)C	REAL250004806656	0	37	-1.0	-45.39	299.10	3.00	-42.39
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)SC(C)=C1C#N	REAL250004806657	0	29	-1.0	-58.93	292.48	2.58	-56.35
C=CCS(=O)(=O)[N-]C(=O)C=CC1=NC=CC=C1C	REAL250004806658	0	31	-1.0	-54.23	286.10	2.14	-52.09
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1[N+](=O)[O-]	REAL250004806659	0	30	-1.0	-63.38	284.65	3.76	-59.62
C=CCS(=O)(=O)[N-]C(=O)C1=CSC=C1CC	REAL250004806660	0	28	-1.0	-51.42	267.29	2.25	-49.17
C=CCS(=O)(=O)[N-]C(=O)C1=NNC(=O)C(C)=C1	REAL250004806661	0	27	-1.0	-44.55	259.28	-1.93	-46.48
C=CCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=N1	REAL250004806662	0	27	-1.0	-61.84	260.72	0.23	-61.61
C=CCS(=O)(=O)[N-]C(=O)CC1CCC(C)C(C)C1	REAL250004806663	0	40	-1.0	-48.62	308.60	3.60	-45.02
C=CCS(=O)(=O)[N-]C(=O)C12CC3CC(C1)C(=O)C(C3)C2	REAL250004806664	0	38	-1.0	-49.05	305.69	2.91	-46.14
C=CCS(=O)(=O)[N-]C(=O)C1=NC=CC2=NC=CC=C21	REAL250004806665	0	29	-1.0	-52.69	270.52	0.40	-52.29
C=CCS(=O)(=O)[N-]C(=O)C1CCCN1C1=CN=CC=N1	REAL250004806666	0	35	-1.0	-49.19	301.26	-0.71	-49.90
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004806667	0	29	-1.0	-51.49	271.09	3.11	-48.38
C=CCS(=O)(=O)[N-]C(=O)C1(C(=O)OC)CC1C	REAL250004806668	0	31	-1.0	-48.37	280.15	1.90	-46.47
C=CCS(=O)(=O)[N-]C(=O)C1=CSC2=CN=CN21	REAL250004806669	0	25	-1.0	-45.29	254.04	2.32	-42.97
C=CCS(=O)(=O)[N-]C(=O)C1CCCC2=C1N(C)N=N2	REAL250004806670	0	34	-1.0	-47.68	294.37	0.33	-47.35
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)C)=C1F	REAL250004806671	0	34	-1.0	-58.86	302.13	3.95	-54.91
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C(C)C)=CC=C1F	REAL250004806672	0	34	-1.0	-56.81	303.49	3.98	-52.83
C=CCS(=O)(=O)[N-]C(=O)C1=C(F)C2=CC=CC=C2C=C1	REAL250004806673	0	31	-1.0	-59.45	288.52	4.32	-55.13
C=CCS(=O)(=O)[N-]C(=O)C1=CON=C1C1=CC=CC=C1	REAL250004806674	0	31	-1.0	-50.45	290.15	2.85	-47.60
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)N=C1C	REAL250004806675	0	28	-1.0	-43.46	270.96	1.13	-42.33
C=CCS(=O)(=O)[N-]C(=O)CN1N=C(C)N(CC)C1=O	REAL250004806676	0	34	-1.0	-63.80	311.93	1.83	-61.97
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C(C(C)(C)C)O1	REAL250004806677	0	33	-1.0	-52.14	299.63	-0.32	-52.46
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C1	REAL250004806678	0	30	-1.0	-52.51	278.06	3.68	-48.83
C=CCS(=O)(=O)[N-]C(=O)C1(COC)CC=CCC1	REAL250004806679	0	36	-1.0	-52.77	304.19	1.52	-51.25
C=CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CCOC1	REAL250004806680	0	36	-1.0	-49.97	307.04	2.46	-47.51
C=CCS(=O)(=O)[N-]C(=O)C1(C2CC2)CCCO1	REAL250004806681	0	33	-1.0	-50.90	284.02	1.67	-49.23
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)CC)NC1=O	REAL250004806682	0	37	-1.0	-63.10	320.58	1.93	-61.17
C=CCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=C(C)C=C1C	REAL250004806683	0	38	-1.0	-52.71	329.18	4.38	-48.33
C=CCS(=O)(=O)[N-]C(=O)C1=CN=CN(C)C1=O	REAL250004806684	0	27	-1.0	-64.43	256.93	0.85	-63.58
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)OC)=C1C	REAL250004806685	0	34	-1.0	-54.11	303.66	3.16	-50.95
C=CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)CC=C	REAL250004806686	0	40	-1.0	-49.25	330.04	4.23	-45.02
C=CCC(CC(C)C)C(=O)[N-]S(=O)(=O)CC=C	REAL250004806687	0	37	-1.0	-48.43	309.40	3.82	-44.61
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2CCOC(=O)C2=C1	REAL250004806688	0	32	-1.0	-62.38	294.53	2.97	-59.41
C=CCS(=O)(=O)[N-]C(=O)C(OCC(C)C)C(C)C	REAL250004806689	0	40	-1.0	-51.26	331.20	3.82	-47.44
C=CCS(=O)(=O)[N-]C(=O)C1CCN(C(=O)NC)CC1	REAL250004806690	0	37	-1.0	-53.38	312.74	-0.13	-53.51
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC2=CC=CN=C21	REAL250004806691	0	33	-1.0	-65.81	299.20	3.46	-62.35
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C2N=CC=CN12	REAL250004806692	0	27	-1.0	-55.97	258.88	3.18	-52.79
C=CCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2C	REAL250004806693	0	33	-1.0	-47.49	283.10	1.08	-46.41
C=CCS(=O)(=O)[N-]C(=O)C12COC(C=CC1)C2	REAL250004806694	0	31	-1.0	-48.31	268.20	0.49	-47.82
C=CCS(=O)(=O)[N-]C(=O)C1=C(C2CCC2)ON=C1	REAL250004806695	0	31	-1.0	-46.84	282.25	2.27	-44.57
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)C=CC2=NC=CC=C21	REAL250004806696	0	33	-1.0	-55.21	299.36	2.58	-52.63
C=CCS(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=C(F)C=C1	REAL250004806697	0	31	-1.0	-46.82	284.48	3.18	-43.64
C=CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C2=CC=CC=C2)C1	REAL250004806698	0	35	-1.0	-51.97	304.76	4.39	-47.58
C=CCS(=O)(=O)[N-]C(=O)CC(CC)CC(F)(F)F	REAL250004806699	0	33	-1.0	-47.79	286.42	2.41	-45.38
C=CCS(=O)(=O)[N-]C(=O)C12COC(C1)CCC2	REAL250004806700	0	33	-1.0	-48.90	272.44	0.56	-48.34
C=CCS(=O)(=O)[N-]C(=O)C12CCC(C)(C1)OC2	REAL250004806701	0	33	-1.0	-48.90	282.83	0.65	-48.25
C=CCS(=O)(=O)[N-]C(=O)C1=NN2CC(F)CC2=C1	REAL250004806702	0	29	-1.0	-62.93	272.95	0.60	-62.33
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)C2=CC=CC=C2C=C1	REAL250004806704	0	34	-1.0	-53.27	296.92	4.80	-48.47
C=CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC(OC)=N1	REAL250004806705	0	34	-1.0	-50.16	308.95	0.16	-50.00
C=CCS(=O)(=O)[N-]C(=O)C1=NN(C)C2=C1COCC2	REAL250004806706	0	33	-1.0	-60.66	294.19	-0.38	-61.04
C=CCS(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=CC(C)=C1	REAL250004806707	0	34	-1.0	-50.23	299.48	3.78	-46.45
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C(OC)C=C1C	REAL250004806708	0	31	-1.0	-46.81	282.12	-0.62	-47.43
C=CCS(=O)(=O)[N-]C(=O)C1(C#N)CC2C=CC1C2	REAL250004806709	0	31	-1.0	-46.82	277.43	2.34	-44.48
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=C(C=CS2)N1C	REAL250004806710	0	29	-1.0	-52.41	279.60	3.08	-49.33
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)N(CC(F)F)N=C1	REAL250004806711	0	31	-1.0	-50.49	293.12	1.27	-49.22
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)N(C2CCC2)N=C1	REAL250004806712	0	35	-1.0	-52.22	306.77	2.38	-49.84
C=CCS(=O)(=O)[N-]C(=O)C=CCOCCOC	REAL250004806713	0	33	-1.0	-54.07	303.56	-0.50	-54.57
C=CCS(=O)(=O)[N-]C(=O)CC1=C(C)C=CS1	REAL250004806714	0	28	-1.0	-48.60	270.55	2.29	-46.31
C=CCS(=O)(=O)[N-]C(=O)C(CC)N1C=NC=N1	REAL250004806715	0	30	-1.0	-43.75	273.06	2.40	-41.35
C=CCS(=O)(=O)[N-]C(=O)CN1N=C(C)C(C)=C1C	REAL250004806716	0	34	-1.0	-54.38	302.76	1.65	-52.73
C#CCC1(C(=O)[N-]S(=O)(=O)CC=C)CCOC1	REAL250004806717	0	31	-1.0	-47.84	276.16	1.00	-46.84
C=CCS(=O)(=O)[N-]C(=O)C1=CSC(C(C)=O)=N1	REAL250004806718	0	26	-1.0	-60.22	270.32	-0.54	-60.76
C=CCS(=O)(=O)[N-]C(=O)CC1=CC(C(F)(F)F)=CO1	REAL250004806719	0	28	-1.0	-47.35	282.79	1.81	-45.54
C=CCS(=O)(=O)[N-]C(=O)C1=CN2N=CC=C2C=C1	REAL250004806720	0	28	-1.0	-51.01	265.92	1.80	-49.21
C=CCS(=O)(=O)[N-]C(=O)C1CCCC2=NN=CN21	REAL250004806721	0	31	-1.0	-47.88	273.10	2.88	-45.00
C=CCS(=O)(=O)[N-]C(=O)CC1CCCC(C)(C)O1	REAL250004806722	0	38	-1.0	-53.11	310.00	2.62	-50.49
C=CCS(=O)(=O)[N-]C(=O)C1CCC(=O)N1CC	REAL250004806723	0	32	-1.0	-49.38	283.49	0.56	-48.82
C=CCS(=O)(=O)[N-]C(=O)CN1C=CC2=CC(F)=CC=C21	REAL250004806724	0	32	-1.0	-48.29	300.82	4.16	-44.13
C=CCS(=O)(=O)[N-]C(=O)C1=CC=NC2=C1CCC2	REAL250004806725	0	31	-1.0	-51.12	276.61	2.06	-49.06
C=CCS(=O)(=O)[N-]C(=O)C(OC)C1=CC=CN=C1	REAL250004806726	0	31	-1.0	-53.61	288.15	0.86	-52.75
C=CCS(=O)(=O)[N-]C(=O)C1CCC(SCC)CC1	REAL250004806727	0	38	-1.0	-47.31	326.29	4.09	-43.22
C=CCS(=O)(=O)[N-]C(=O)CCC1=CC(C)=NC(C)=C1	REAL250004806728	0	36	-1.0	-47.66	320.66	2.86	-44.80
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=C(C)C=C2C=C1	REAL250004806729	0	34	-1.0	-54.31	306.21	4.94	-49.37
C=CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC(=O)N1	REAL250004806730	0	31	-1.0	-49.25	287.19	0.19	-49.06
C=CCS(=O)(=O)[N-]C(=O)C1=CN(C2CCC2)N=C1C	REAL250004806731	0	35	-1.0	-53.11	304.48	2.15	-50.96
C=CCS(=O)(=O)[N-]C(=O)C1=CSC(C)=C1CC	REAL250004806732	0	31	-1.0	-52.33	286.97	2.97	-49.36
C=CCS(=O)(=O)[N-]C(=O)C1CC(OC(F)(F)F)C1	REAL250004806733	0	29	-1.0	-44.69	280.04	0.46	-44.23
C=CCS(=O)(=O)[N-]C(=O)C1=CC(S(C)(=O)=O)=CO1	REAL250004806734	0	28	-1.0	-58.64	284.24	-2.62	-61.26
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C2COCCC2=C1	REAL250004806735	0	36	-1.0	-49.94	314.80	2.69	-47.25
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C2CCOCC2=C1	REAL250004806736	0	36	-1.0	-50.90	314.86	2.69	-48.21
C=CCS(=O)(=O)[N-]C(=O)C1CCOC(=O)CC1	REAL250004806737	0	31	-1.0	-50.70	271.29	1.38	-49.32
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)N(CC)N=N1	REAL250004806738	0	30	-1.0	-53.89	276.54	-0.43	-54.32
C=CCS(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)C(C)=C1	REAL250004806739	0	31	-1.0	-47.17	284.58	1.46	-45.71
C=CCS(=O)(=O)[N-]C(=O)CC1CCCC(F)(F)C1	REAL250004806740	0	34	-1.0	-47.95	292.11	2.97	-44.98
C=CCS(=O)(=O)[N-]C(=O)CC1CC(C(F)F)C1	REAL250004806741	0	31	-1.0	-48.06	282.88	2.58	-45.48
C=CCS(=O)(=O)[N-]C(=O)C1=C(Cl)C=C(C)S1	REAL250004806742	0	25	-1.0	-51.26	265.50	2.22	-49.04
C=CCS(=O)(=O)[N-]C(=O)C1CCC(=O)N(C2CC2)C1	REAL250004806743	0	36	-1.0	-45.79	307.76	1.61	-44.18
C=CCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=NC=C1C#N	REAL250004806744	0	25	-1.0	-47.56	268.36	0.88	-46.68
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1C(=O)NC2	REAL250004806745	0	30	-1.0	-72.83	275.35	0.80	-72.03
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(CC)C(Cl)=C1	REAL250004806746	0	31	-1.0	-49.54	295.35	3.85	-45.69
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(CC2CC2)C=C1	REAL250004806747	0	35	-1.0	-52.57	313.26	5.02	-47.55
C=CCS(=O)(=O)[N-]C(=O)CCC1=CC=C(C#N)C=C1F	REAL250004806748	0	32	-1.0	-48.52	308.84	3.82	-44.70
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCCC2=C1	REAL250004806749	0	34	-1.0	-51.05	296.74	2.69	-48.36
C=CCS(=O)(=O)[N-]C(=O)C1=CC([N+](=O)[O-])=CC=C1CC	REAL250004806750	0	33	-1.0	-48.04	300.94	3.98	-44.06
C=CCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC1CC1	REAL250004806751	0	32	-1.0	-48.34	282.98	2.78	-45.56
C=CCS(=O)(=O)[N-]C(=O)C1CCOCC1(C)C	REAL250004806752	0	35	-1.0	-47.02	281.97	0.69	-46.33
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=NN=CN21	REAL250004806753	0	27	-1.0	-48.38	256.13	3.31	-45.07
C=CCOCC(C(=O)[N-]S(=O)(=O)CC=C)C(C)(C)C	REAL250004806754	0	41	-1.0	-45.93	334.70	3.42	-42.51
C=CCS(=O)(=O)[N-]C(=O)C1=C(C(F)F)C=NN1C	REAL250004806755	0	28	-1.0	-53.64	267.99	1.08	-52.56
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C)=NN1C1CCC1	REAL250004806756	0	35	-1.0	-50.46	307.13	2.99	-47.47
C=CCS(=O)(=O)[N-]C(=O)C1CCC(F)(F)CO1	REAL250004806757	0	29	-1.0	-51.08	267.51	1.06	-50.02
C=CCS(=O)(=O)[N-]C(=O)CC1OCCCC1(C)C	REAL250004806758	0	38	-1.0	-52.32	304.85	2.28	-50.04
C=CCS(=O)(=O)[N-]C(=O)C(COC(C)C)NC(C)=O	REAL250004806759	0	38	-1.0	-56.65	328.98	-0.24	-56.89
C=CCS(=O)(=O)[N-]C(=O)CCC1COC(C)(C)O1	REAL250004806760	0	36	-1.0	-48.06	312.95	0.78	-47.28
C=CCS(=O)(=O)[N-]C(=O)C12CCC(C)(CC1)CO2	REAL250004806761	0	36	-1.0	-52.98	295.94	1.37	-51.61
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2C=COC2=C1	REAL250004806762	0	28	-1.0	-54.66	265.96	2.37	-52.29
C=CCS(=O)(=O)[N-]C(=O)C1=NC=C(F)C2=CC=CC=C21	REAL250004806763	0	30	-1.0	-50.80	281.23	2.37	-48.43
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)NC1=O	REAL250004806764	0	31	-1.0	-66.35	280.85	0.41	-65.94
C=CCS(=O)(=O)[N-]C(=O)C1=NN(CC)C(C)=C1	REAL250004806765	0	31	-1.0	-60.14	283.77	1.03	-59.11
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CN1CCC	REAL250004806766	0	32	-1.0	-54.21	285.29	3.60	-50.61
C=CCS(=O)(=O)[N-]C(=O)CC1=CN(C(C)(C)C)N=C1	REAL250004806767	0	37	-1.0	-51.91	323.94	2.41	-49.50
C=CCS(=O)(=O)[N-]C(=O)C1(C2=CC=C(C)C=C2F)CC1	REAL250004806768	0	35	-1.0	-56.78	316.63	4.57	-52.21
C=CCS(=O)(=O)[N-]C(=O)C1=C(CCC)N(CC)N=N1	REAL250004806769	0	36	-1.0	-55.06	319.49	1.06	-54.00
C=CCS(=O)(=O)[N-]C(=O)C1=C2C=C(C#N)C=CN2N=C1	REAL250004806770	0	29	-1.0	-55.25	286.63	2.08	-53.17
C=CCS(=O)(=O)[N-]C(=O)C1=CN2N=NC=C2C=C1	REAL250004806771	0	27	-1.0	-49.46	260.61	0.51	-48.95
C=CCS(=O)(=O)[N-]C(=O)CCNC1=CN=CN=C1	REAL250004806772	0	31	-1.0	-46.97	286.06	-0.41	-47.38
C=CCS(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C1	REAL250004806773	0	35	-1.0	-49.15	297.82	3.54	-45.61
C=CCS(=O)(=O)[N-]C(=O)C1CCCC(F)(F)CC1	REAL250004806774	0	34	-1.0	-47.00	286.82	2.81	-44.19
C=CCS(=O)(=O)[N-]C(=O)C1CCC2=CC=NN2C1	REAL250004806775	0	32	-1.0	-47.75	282.62	1.17	-46.58
C=CCS(=O)(=O)[N-]C(=O)C1=C2C=NSC2=CC=C1	REAL250004806776	0	27	-1.0	-50.89	266.41	2.04	-48.85
C=CCS(=O)(=O)[N-]C(=O)COC1=CN(C)N=C1	REAL250004806777	0	29	-1.0	-52.78	274.87	0.17	-52.61
C#CC1=CC=C(C2CC2C(=O)[N-]S(=O)(=O)CC=C)C=C1	REAL250004806778	0	34	-1.0	-51.18	316.31	5.16	-46.02
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)N=CC2=CC=CC=C21	REAL250004806779	0	33	-1.0	-59.36	300.36	2.74	-56.62
C=CCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1(F)F	REAL250004806780	0	32	-1.0	-49.54	283.60	3.18	-46.36
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C(C)C	REAL250004806781	0	37	-1.0	-50.46	299.72	3.19	-47.27
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1	REAL250004806782	0	28	-1.0	-49.18	266.12	1.38	-47.80
C=CCS(=O)(=O)[N-]C(=O)C1=C2C(=O)NCCN2N=C1	REAL250004806783	0	30	-1.0	-65.69	277.15	-1.48	-67.17
C=CCS(=O)(=O)[N-]C(=O)C1CC(=O)CC12CCC2	REAL250004806784	0	34	-1.0	-46.45	288.82	2.25	-44.20
C=CCS(=O)(=O)[N-]C(=O)C1CC2=CC=CN=C2C1	REAL250004806785	0	31	-1.0	-52.38	278.12	1.90	-50.48
C=CCS(=O)(=O)[N-]C(=O)C1=COC(C2=CN(C)N=C2)=N1	REAL250004806786	0	31	-1.0	-56.33	300.89	-2.00	-58.33
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C2SC(C)=CN12	REAL250004806787	0	28	-1.0	-53.31	277.27	2.46	-50.85
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C(C)(C)C)=CC=N1	REAL250004806788	0	36	-1.0	-56.10	311.42	2.46	-53.64
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=CC(C)=CC=C2N=C1	REAL250004806789	0	33	-1.0	-51.23	301.45	3.05	-48.18
C=CCS(=O)(=O)[N-]C(=O)C1COC2COCC21	REAL250004806790	0	31	-1.0	-44.82	268.55	-1.75	-46.57
C=CCS(=O)(=O)[N-]C(=O)C1CCC2(CC(=O)C2)CC1	REAL250004806791	0	37	-1.0	-51.68	310.66	2.93	-48.75
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2OCCC(=O)C2=C1	REAL250004806792	0	32	-1.0	-58.94	294.71	1.78	-57.16
C=CCS(=O)(=O)[N-]C(=O)C(CC)CCC1=CC=CC=C1	REAL250004806793	0	40	-1.0	-49.32	337.07	5.98	-43.34
C=CCS(=O)(=O)[N-]C(=O)C1CC12CCC(F)(F)CC2	REAL250004806794	0	35	-1.0	-48.64	302.86	3.53	-45.11
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C(=O)OC)=CS1	REAL250004806795	0	28	-1.0	-54.85	285.90	1.60	-53.25
C=CCS(=O)(=O)[N-]C(=O)C1=CN=CC(C(C)(C)C)=C1	REAL250004806796	0	36	-1.0	-50.38	310.25	2.52	-47.86
C=CCS(=O)(=O)[N-]C(=O)CC1CC(OC)C1(C)C	REAL250004806797	0	38	-1.0	-48.23	318.34	1.75	-46.48
C=CCS(=O)(=O)[N-]C(=O)C1CCC2(CC2(F)F)C1	REAL250004806798	0	32	-1.0	-50.93	289.85	2.99	-47.94
C=CCS(=O)(=O)[N-]C(=O)C1CCCC2C1C2(F)F	REAL250004806799	0	32	-1.0	-54.21	279.76	2.81	-51.40
C=CCS(=O)(=O)[N-]C(=O)C1CC2(CC(=C)C2)C1	REAL250004806800	0	33	-1.0	-49.01	290.29	3.29	-45.72
C=CCS(=O)(=O)[N-]C(=O)C[C@@H]1OC2=CC=CC=C2[C@@H]1C	REAL250004806801	0	36	-1.0	-55.78	312.41	3.33	-52.45
C=CCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C(C)(C)C	REAL250004806802	0	43	-1.0	-45.12	314.22	3.82	-41.30
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C2CCCC2)=NN1	REAL250004806803	0	35	-1.0	-47.30	304.46	1.41	-45.89
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCC(=O)N2	REAL250004806804	0	33	-1.0	-50.33	292.79	1.12	-49.21
C=CCS(=O)(=O)[N-]C(=O)C1=CN=CC2=C1CCNC2=O	REAL250004806805	0	32	-1.0	-44.69	288.00	-1.39	-46.08
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C(F)F)C=N1	REAL250004806806	0	30	-1.0	-53.60	284.61	1.53	-52.07
C=CCS(=O)(=O)[N-]C(=O)C1=CN=CC(C(=O)N(C)C)=C1	REAL250004806807	0	34	-1.0	-58.26	303.22	-0.15	-58.41
C=CCS(=O)(=O)[N-]C(=O)C1CCC2C1C2(F)F	REAL250004806808	0	29	-1.0	-53.20	259.99	2.09	-51.11
C=CCS(=O)(=O)[N-]C(=O)CN1N=NC2=CC=CC=C21	REAL250004806809	0	30	-1.0	-55.30	284.48	0.70	-54.60
C=CCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=CC=C1OC	REAL250004806810	0	36	-1.0	-58.23	316.95	2.74	-55.49
C=CCS(=O)(=O)[N-]C(=O)CN1N=CC(Cl)=C1C	REAL250004806811	0	28	-1.0	-48.88	279.48	1.00	-47.88
C=CCS(=O)(=O)[N-]C(=O)C1CCC(C2CCCO2)O1	REAL250004806812	0	37	-1.0	-51.86	315.13	1.13	-50.73
C=CCS(=O)(=O)[N-]C(=O)C1=C2N=NN(C)C2=CC=C1	REAL250004806813	0	30	-1.0	-69.77	281.55	0.65	-69.12
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C2OCCCC2=C1	REAL250004806814	0	32	-1.0	-51.32	287.51	-0.46	-51.78
C=CCS(=O)(=O)[N-]C(=O)CC12CCC(CC1)C2	REAL250004806815	0	35	-1.0	-49.58	284.70	3.12	-46.46
C=CCS(=O)(=O)[N-]C(=O)C1CC=CC2=CC=CC=C21	REAL250004806816	0	33	-1.0	-50.58	293.13	4.14	-46.44
C=CCS(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=N1	REAL250004806817	0	26	-1.0	-47.66	255.54	1.39	-46.27
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=NC=CC=C12	REAL250004806818	0	30	-1.0	-52.44	274.53	2.32	-50.12
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC2=C1OCC2	REAL250004806819	0	33	-1.0	-61.82	295.12	3.38	-58.44
C=CCS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=CN=C1	REAL250004806820	0	27	-1.0	-53.42	268.46	1.59	-51.83
C=CCS(=O)(=O)[N-]C(=O)CC(C)C(C)C(C)C	REAL250004806821	0	39	-1.0	-47.75	306.38	3.07	-44.68
C=CCS(=O)(=O)[N-]C(=O)C1CC2(CC(OC)C2)C1	REAL250004806822	0	36	-1.0	-48.88	310.18	1.73	-47.15
C=CCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)OC1	REAL250004806823	0	35	-1.0	-47.69	289.07	0.93	-46.76
C=CCS(=O)(=O)[N-]C(=O)CC1CCCNC(=O)C1	REAL250004806824	0	35	-1.0	-62.50	293.40	-0.56	-63.06
C=CCS(=O)(=O)[N-]C(=O)C1(C)CC1C(F)(F)F	REAL250004806825	0	28	-1.0	-45.20	263.92	1.94	-43.26
C=CCS(=O)(=O)[N-]C(=O)C1CCCCC12CCC2	REAL250004806826	0	38	-1.0	-49.08	295.15	3.68	-45.40
C=CCS(=O)(=O)[N-]C(=O)C12COC(C)(C1)CCC2	REAL250004806827	0	36	-1.0	-49.27	293.84	1.20	-48.07
C=CCS(=O)(=O)[N-]C(=O)C12CCCC1C2(F)F	REAL250004806828	0	29	-1.0	-50.38	267.91	2.31	-48.07
C=CCS(=O)(=O)[N-]C(=O)C1=C2N=CN(C)C2=CC=C1	REAL250004806829	0	31	-1.0	-69.27	286.65	3.50	-65.77
C=CCS(=O)(=O)[N-]C(=O)C12CCCCC1C2(F)F	REAL250004806830	0	32	-1.0	-49.88	279.10	2.75	-47.13
C=CCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CO1	REAL250004806831	0	29	-1.0	-55.17	268.87	2.03	-53.14
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C2=CC=CC=N2)=NN1	REAL250004806832	0	31	-1.0	-51.82	296.23	0.18	-51.64
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(CC[NH+](C)C)=C1	REAL250004806833	0	40	0.0	-71.61	339.62	4.75	-66.86
C=CCS(=O)(=O)[N-]C(=O)C1CC2(C1)CS(=O)(=O)C2	REAL250004806834	0	32	-1.0	-54.62	295.99	-1.38	-56.00
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=CC(OC)=N1	REAL250004806835	0	31	-1.0	-54.94	286.79	-0.42	-55.36
C=CCS(=O)(=O)[N-]C(=O)C1C2C3CC1C(=O)C32	REAL250004806836	0	29	-1.0	-58.77	262.70	1.70	-57.07
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CN2N=NC=C12	REAL250004806837	0	27	-1.0	-50.95	258.75	0.75	-50.20
C=CCS(=O)(=O)[N-]C(=O)C1CCCC2=C1N=CN2C	REAL250004806838	0	35	-1.0	-61.64	301.71	3.59	-58.05
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)N(C(C)C(C)C)N=C1	REAL250004806839	0	40	-1.0	-52.31	338.62	3.14	-49.17
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(SCCC)=C1	REAL250004806840	0	35	-1.0	-54.74	321.92	4.67	-50.07
C=CCS(=O)(=O)[N-]C(=O)C1=NC(OC)=CC=C1Cl	REAL250004806841	0	28	-1.0	-51.66	279.33	-0.88	-52.54
C=CCS(=O)(=O)[N-]C(=O)CC1=CC(C)=NN1C	REAL250004806842	0	31	-1.0	-50.26	284.08	0.71	-49.55
C=CCS(=O)(=O)[N-]C(=O)C1CCC2=NC=NC(C)=C2C1	REAL250004806843	0	36	-1.0	-46.38	308.28	2.79	-43.59
C=CCS(=O)(=O)[N-]C(=O)CCC(=O)N(C)C(C)C	REAL250004806844	0	37	-1.0	-49.03	316.52	1.40	-47.63
C=CCS(=O)(=O)[N-]C(=O)CN1C(=O)C(C)C(C)C1=O	REAL250004806845	0	34	-1.0	-58.17	308.15	0.82	-57.35
C=CCS(=O)(=O)[N-]C(=O)CC1=CSC(Cl)=C1	REAL250004806846	0	25	-1.0	-45.34	268.18	2.16	-43.18
C=CCS(=O)(=O)[N-]C(=O)C12CCC(F)(CC1)C2	REAL250004806847	0	32	-1.0	-48.89	276.33	2.47	-46.42
C=CCS(=O)(=O)[N-]C(=O)CC(C)CC(F)(F)F	REAL250004806848	0	30	-1.0	-47.59	273.82	1.94	-45.65
C=CCS(=O)(=O)[N-]C(=O)C1CC12CC(C)(C)C2	REAL250004806849	0	35	-1.0	-51.00	299.56	3.43	-47.57
C=CCS(=O)(=O)[N-]C(=O)CC1CCC2(CCCC2)CC1	REAL250004806850	0	44	-1.0	-48.60	338.92	4.99	-43.61
C=CCS(=O)(=O)[N-]C(=O)C1CCCC12CCC2	REAL250004806851	0	35	-1.0	-51.56	288.77	3.13	-48.43
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC2C	REAL250004806852	0	33	-1.0	-61.70	294.53	3.35	-58.35
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C2CCOCC2=C1	REAL250004806853	0	32	-1.0	-49.84	287.70	0.28	-49.56
C=CCS(=O)(=O)[N-]C(=O)CC1COCC2=CC=CC=C21	REAL250004806854	0	36	-1.0	-49.85	306.48	2.44	-47.41
C=CCS(=O)(=O)[N-]C(=O)C1CC2=NN=C(C)N2C1	REAL250004806855	0	31	-1.0	-54.29	279.92	2.05	-52.24
C=CCS(=O)(=O)[N-]C(=O)CC1CCCCCC1(F)F	REAL250004806856	0	37	-1.0	-46.58	299.06	3.26	-43.32
C=CCS(=O)(=O)[N-]C(=O)CC12CC(C)(C1)OC2	REAL250004806857	0	33	-1.0	-50.29	283.84	0.77	-49.52
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C2C=CC=CN12	REAL250004806858	0	28	-1.0	-56.56	263.16	2.61	-53.95
C=CCS(=O)(=O)[N-]C(=O)C1CCS(=O)(=O)C(C)C1	REAL250004806859	0	34	-1.0	-51.66	302.26	-1.07	-52.73
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCCC[C@H]12	REAL250004806860	0	38	-1.0	-51.29	297.41	3.55	-47.74
C=CCS(=O)(=O)[N-]C(=O)C1=NC=C2C=CSC2=C1	REAL250004806861	0	27	-1.0	-56.17	271.56	1.51	-54.66
C=CCS(=O)(=O)[N-]C(=O)C1CCC2=NC(CC)=CN2C1	REAL250004806862	0	38	-1.0	-45.65	325.23	3.37	-42.28
C=CCS(=O)(=O)[N-]C(=O)CCC12CCC(CC1)C2	REAL250004806863	0	38	-1.0	-48.19	306.83	3.82	-44.37
C=CCS(=O)(=O)[N-]C(=O)CC12CC(C1)C(=O)NC2	REAL250004806864	0	33	-1.0	-48.22	284.45	-0.93	-49.15
C=CCS(=O)(=O)[N-]C(=O)C1=CN=CC(N2C=CN=C2)=N1	REAL250004806865	0	30	-1.0	-50.23	287.61	1.70	-48.53
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C(C)C(C#N)=C1	REAL250004806866	0	28	-1.0	-44.88	273.95	1.10	-43.78
C=CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(C#N)C=C1	REAL250004806867	0	32	-1.0	-46.32	298.87	3.50	-42.82
C=CCS(=O)(=O)[N-]C(=O)C(F)C1CCOC1	REAL250004806868	0	29	-1.0	-45.17	258.09	-0.34	-45.51
C=CCS(=O)(=O)[N-]C(=O)C1CCC(C)(CC)O1	REAL250004806869	0	35	-1.0	-53.99	295.75	2.18	-51.81
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2SN=CC2=C1	REAL250004806870	0	27	-1.0	-46.91	270.39	2.21	-44.70
C=CCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)CO1	REAL250004806871	0	33	-1.0	-53.56	283.91	1.85	-51.71
C=CCS(=O)(=O)[N-]C(=O)CC1CCCCC1(F)F	REAL250004806872	0	34	-1.0	-46.73	290.52	2.91	-43.82
C=CCS(=O)(=O)[N-]C(=O)C1CC2(CC(F)C2)C1	REAL250004806873	0	32	-1.0	-51.06	283.35	2.85	-48.21
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=CN=NN2C=C1	REAL250004806874	0	27	-1.0	-46.46	260.19	0.59	-45.87
C=CCS(=O)(=O)[N-]C(=O)C1CCCC2=NC=CC=C21	REAL250004806875	0	34	-1.0	-48.95	290.29	3.02	-45.93
C=CCS(=O)(=O)[N-]C(=O)CSC1=CN(C)N=C1	REAL250004806876	0	29	-1.0	-50.49	284.86	0.90	-49.59
C=CCS(=O)(=O)[N-]C(=O)CC1CC2(CCC2)CO1	REAL250004806877	0	36	-1.0	-52.96	304.58	2.26	-50.70
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(CCF)C=C1	REAL250004806878	0	31	-1.0	-52.06	288.25	3.60	-48.46
C=CCS(=O)(=O)[N-]C(=O)C1CC2=CSC=C2C1	REAL250004806879	0	29	-1.0	-47.49	273.58	2.61	-44.88
C=CCS(=O)(=O)[N-]C(=O)C1=CN2C=C(C)N=C2C=C1	REAL250004806880	0	31	-1.0	-47.59	287.04	3.19	-44.40
C=CCS(=O)(=O)[N-]C(=O)C1=C2C=CNC2=NC(C)=N1	REAL250004806881	0	30	-1.0	-57.64	280.76	0.92	-56.72
C=CCS(=O)(=O)[N-]C(=O)CC1=C(CC)C=CC=C1CC	REAL250004806882	0	40	-1.0	-49.34	329.51	4.85	-44.49
C=CCS(=O)(=O)[N-]C(=O)C1CCCC(C)(C)CC1	REAL250004806883	0	40	-1.0	-49.12	301.44	3.35	-45.77
C=CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(C)C)CC1	REAL250004806884	0	40	-1.0	-50.22	312.68	3.69	-46.53
C=CCS(=O)(=O)[N-]C(=O)C1CC1C1=CN(C(C)C)N=C1	REAL250004806885	0	38	-1.0	-55.61	326.05	2.91	-52.70
C=CCS(=O)(=O)[N-]C(=O)C1=CC(OC)=CN=N1	REAL250004806886	0	27	-1.0	-52.31	259.42	-1.70	-54.01
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)(F)F	REAL250004806887	0	28	-1.0	-48.06	265.13	1.95	-46.11
C=CCS(=O)(=O)[N-]C(=O)C1CNC(=O)CC1C	REAL250004806888	0	32	-1.0	-45.59	278.50	-1.35	-46.94
C=CCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC(C(N)=O)=C1	REAL250004806889	0	29	-1.0	-56.11	279.68	-1.12	-57.23
C=CCS(=O)(=O)[N-]C(=O)C1(F)C(C)(C)C1(C)C	REAL250004806890	0	34	-1.0	-49.96	287.40	2.67	-47.29
C=CCS(=O)(=O)[N-]C(=O)CC1COC(C)(C)C1	REAL250004806891	0	35	-1.0	-48.75	296.91	1.15	-47.60
C=CCS(=O)(=O)[N-]C(=O)C1=CC(F)=C(F)C(OC)=C1	REAL250004806892	0	29	-1.0	-43.57	280.75	1.45	-42.12
C=CCS(=O)(=O)[N-]C(=O)CC1CCC(=O)NC1=O	REAL250004806893	0	31	-1.0	-58.26	277.85	-0.62	-58.88
C=CCS(=O)(=O)[N-]C(=O)C1CCCCC(=O)C1	REAL250004806894	0	33	-1.0	-48.15	277.60	1.73	-46.42
C=CCS(=O)(=O)[N-]C(=O)C1CC(C#N)(OC)C1	REAL250004806895	0	30	-1.0	-45.23	278.98	-0.05	-45.28
C=CCS(=O)(=O)[N-]C(=O)C1CCC2(CCOCC2)O1	REAL250004806896	0	37	-1.0	-53.52	309.64	1.00	-52.52
C=CCS(=O)(=O)[N-]C(=O)C1CCC2(CCC2)O1	REAL250004806897	0	33	-1.0	-54.69	285.37	2.05	-52.64
C=CCS(=O)(=O)[N-]C(=O)C1CCCC(C)CC1	REAL250004806898	0	37	-1.0	-48.95	294.31	3.23	-45.72
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2CCC2=C1	REAL250004806899	0	29	-1.0	-55.28	266.30	3.37	-51.91
C=CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1Cl	REAL250004806900	0	31	-1.0	-48.84	291.75	3.54	-45.30
C=CCS(=O)(=O)[N-]C(=O)C(C)N1C=CC(C2CC2)=N1	REAL250004806901	0	35	-1.0	-46.86	310.51	2.43	-44.43
C=CCS(=O)(=O)[N-]C(=O)C1=NC2=NC=CN2C=C1	REAL250004806902	0	27	-1.0	-58.39	261.17	3.02	-55.37
C=CCS(=O)(=O)[N-]C(=O)C1=NN(CCC)C=C1Cl	REAL250004806903	0	31	-1.0	-57.39	300.55	1.78	-55.61
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)N=C1Cl	REAL250004806904	0	30	-1.0	-52.68	285.05	1.79	-50.89
C=CCS(=O)(=O)[N-]C(=O)C1CCC(C(=O)OC)C1	REAL250004806905	0	34	-1.0	-50.29	297.97	2.10	-48.19
C=CCS(=O)(=O)[N-]C(=O)C1=C(Cl)C(C)=NN1	REAL250004806906	0	25	-1.0	-45.58	256.74	-0.60	-46.18
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C(N)=O)=CC=C1F	REAL250004806907	0	29	-1.0	-62.43	277.79	-1.13	-63.56
C=CCS(=O)(=O)[N-]C(=O)C1(C2=NC=CC=C2F)CC1	REAL250004806908	0	31	-1.0	-56.79	293.98	2.09	-54.70
C=CCS(=O)(=O)[N-]C(=O)C(C1=CC=C(F)C=C1)C1CC1	REAL250004806909	0	35	-1.0	-46.83	312.48	5.10	-41.73
C=CCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)OCC2	REAL250004806910	0	33	-1.0	-49.07	279.68	0.75	-48.32
C=CCS(=O)(=O)[N-]C(=O)C1=CN(CC(F)F)N=C1	REAL250004806911	0	28	-1.0	-50.63	276.52	0.91	-49.72
C=CCS(=O)(=O)[N-]C(=O)C1(C)CCCCNC1=O	REAL250004806912	0	35	-1.0	-42.97	281.66	-0.54	-43.51
C=CCS(=O)(=O)[N-]C(=O)C1CC(C2CCC2)C1	REAL250004806913	0	35	-1.0	-50.90	296.15	3.56	-47.34
C#CC1=CC=CC(OCC(=O)[N-]S(=O)(=O)CC=C)=C1	REAL250004806914	0	31	-1.0	-53.66	297.33	3.59	-50.07
C=CCS(=O)(=O)[N-]C(=O)C1CCCC2(CCC2)C1	REAL250004806915	0	38	-1.0	-50.36	307.17	3.81	-46.55
C=CCS(=O)(=O)[N-]C(=O)C1CC2CCCCCCC21	REAL250004806916	0	41	-1.0	-52.71	313.28	4.14	-48.57
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1COC2	REAL250004806917	0	30	-1.0	-53.71	272.25	1.29	-52.42
C=CCS(=O)(=O)[N-]C(=O)C1CCSC(C)C1	REAL250004806918	0	32	-1.0	-46.62	283.61	2.59	-44.03
C=CCS(=O)(=O)[N-]C(=O)C1=NN2CC3(CC3)CC2=C1	REAL250004806919	0	33	-1.0	-59.73	298.37	1.84	-57.89
C=CCS(=O)(=O)[N-]C(=O)CC1CCS(=O)(=O)CC1	REAL250004806920	0	34	-1.0	-51.60	299.65	-1.13	-52.73
C=CCS(=O)(=O)[N-]C(=O)C1(C2=CC=NC=C2)CC1	REAL250004806921	0	31	-1.0	-49.43	277.48	2.65	-46.78
C=CCS(=O)(=O)[N-]C(=O)C12CCC(OC)(CC1)C2	REAL250004806922	0	36	-1.0	-51.30	300.95	1.23	-50.07
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C2OC=NC2=C1	REAL250004806923	0	30	-1.0	-53.33	282.89	-0.50	-53.83
C=CCS(=O)(=O)[N-]C(=O)CCC1CC(OC)C1	REAL250004806924	0	35	-1.0	-50.01	304.34	1.42	-48.59
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)N=C2C=CC=CN21	REAL250004806925	0	31	-1.0	-56.67	281.07	3.19	-53.48
C=CCS(=O)(=O)[N-]C(=O)C1=CC=NC(CC(C)C)=N1	REAL250004806926	0	35	-1.0	-50.86	312.17	1.87	-48.99
C=CCS(=O)(=O)[N-]C(=O)C12CC3CC(CC(C3)O1)C2	REAL250004806927	0	37	-1.0	-55.39	295.75	1.82	-53.57
C=CCS(=O)(=O)[N-]C(=O)C(C1=CC=C(C)C=C1)C1CC1	REAL250004806928	0	38	-1.0	-50.43	327.49	5.70	-44.73
C=CCS(=O)(=O)[N-]C(=O)C1=C(CC)N=C2C=CC=CN21	REAL250004806929	0	34	-1.0	-56.86	302.55	3.92	-52.94
C=CCS(=O)(=O)[N-]C(=O)C1(C2=CC=C(F)C=C2C)CC1	REAL250004806930	0	35	-1.0	-48.35	314.38	4.36	-43.99
C=CCS(=O)(=O)[N-]C(=O)C1(C2=CC(F)=CC=C2C)CC1	REAL250004806931	0	35	-1.0	-49.13	314.94	4.34	-44.79
C=CCS(=O)(=O)[N-]C(=O)C1=NOC(CC)=C1C	REAL250004806932	0	30	-1.0	-53.79	276.27	1.38	-52.41
C=CCS(=O)(=O)[N-]C(=O)[C@@]1(C(C)C)C[C@H]1C(=O)OC	REAL250004806933	0	37	-1.0	-60.23	323.81	2.94	-57.29
C=CCS(=O)(=O)[N-]C(=O)C1(F)CC2(CCC2)C1	REAL250004806934	0	32	-1.0	-48.13	283.09	2.80	-45.33
C=CCS(=O)(=O)[N-]C(=O)C1=NNC=C1C1CCC1	REAL250004806935	0	32	-1.0	-48.79	284.53	0.95	-47.84
C=CCS(=O)(=O)[N-]C(=O)C1=C(C2CCC2)C=NN1	REAL250004806935	1	32	-1.0	-48.79	284.53	0.95	-47.84
C=CCS(=O)(=O)[N-]C(=O)C1(C)CC(C)OC(C)C1	REAL250004806936	0	38	-1.0	-49.89	310.55	1.64	-48.25
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1NC(=O)CC2	REAL250004806937	0	33	-1.0	-59.96	293.61	1.57	-58.39
C=CCS(=O)(=O)[N-]C(=O)[C@]12COC[C@H]1C2(F)F	REAL250004806938	0	27	-1.0	-48.19	259.38	-0.27	-48.46
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CN(C2CCC2)C1=O	REAL250004806939	0	35	-1.0	-68.14	305.54	3.03	-65.11
C=CCS(=O)(=O)[N-]C(=O)CC1=C2NC=CC=C2N=C1	REAL250004806940	0	31	-1.0	-65.42	287.52	0.78	-64.64
C=CCS(=O)(=O)[N-]C(=O)CC(C)(O)COC	REAL250004806941	0	32	-1.0	-44.98	278.26	-1.64	-46.62
C=CCS(=O)(=O)[N-]C(=O)C1=C(CC)SC=C1	REAL250004806942	0	28	-1.0	-51.16	268.35	2.37	-48.79
C=CCS(=O)(=O)[N-]C(=O)C1=CN(CCCC)N=N1	REAL250004806943	0	33	-1.0	-52.33	302.70	0.62	-51.71
C=CCS(=O)(=O)[N-]C(=O)CN1C(=O)[C@H](C)[C@H](C)C1=O	REAL250004806944	0	34	-1.0	-57.79	302.46	0.69	-57.10
C=CCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C(=O)OC)C1(C)C	REAL250004806945	0	34	-1.0	-51.78	298.14	2.12	-49.66
C=CCS(=O)(=O)[N-]C(=O)C1=NN(C)C(CCC)=C1	REAL250004806946	0	34	-1.0	-59.10	304.78	1.66	-57.44
C=CCS(=O)(=O)[N-]C(=O)C1=CC(CCC)=NN1C	REAL250004806947	0	34	-1.0	-48.50	302.58	2.29	-46.21
C=CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH+](C)C)CC1	REAL250004806948	0	40	0.0	-52.33	310.02	2.98	-49.35
C=CCS(=O)(=O)[N-]C(=O)C1=NOC(CC(C)C)=C1	REAL250004806949	0	33	-1.0	-52.50	297.97	2.04	-50.46
C=CCS(=O)(=O)[N-]C(=O)C1=NOC(C2CC2)=C1C	REAL250004806950	0	31	-1.0	-53.63	286.86	2.18	-51.45
C=CCS(=O)(=O)[N-]C(=O)C12CC(C(F)(F)F)(C1)CO2	REAL250004806951	0	30	-1.0	-46.33	286.42	0.47	-45.86
C=CCS(=O)(=O)[N-]C(=O)C1=CN2C(=C[NH+]=C2C)C=C1	REAL250004806952	0	31	-1.0	-48.51	287.21	3.24	-45.27
C=CCS(=O)(=O)[N-]C(=O)C1=CN2C(=CN=C2C)C=C1	REAL250004806952	1	31	-1.0	-48.51	287.21	3.24	-45.27
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C2COCCC2=C1	REAL250004806953	0	32	-1.0	-49.82	287.71	0.28	-49.54
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])C=C1CC	REAL250004806954	0	33	-1.0	-42.42	301.18	4.01	-38.41
C=CCS(=O)(=O)[N-]C(=O)C(F)C1CCOCC1	REAL250004806955	0	32	-1.0	-46.65	276.11	0.46	-46.19
C=CCS(=O)(=O)[N-]C(=O)C1=CN=CC(N2C=CC=N2)=N1	REAL250004806956	0	30	-1.0	-48.72	290.18	0.50	-48.22
C=CCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC2=CN=CC=C21	REAL250004806957	0	30	-1.0	-50.44	280.95	2.51	-47.93
C=CCS(=O)(=O)[N-]C(=O)C(C)(F)C(C)(C)F	REAL250004806958	0	30	-1.0	-49.34	265.39	1.39	-47.95
C=CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC(F)=C2C)CC1	REAL250004806959	0	35	-1.0	-51.99	310.75	4.23	-47.76
C=CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CS2)CCCC1	REAL250004806960	0	35	-1.0	-49.94	307.55	4.17	-45.77
C=CCS(=O)(=O)[N-]C(=O)C1(C#N)CC2CC2C1	REAL250004806961	0	30	-1.0	-44.91	274.26	2.31	-42.60
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1CCCO[C@H]1C(=C)C	REAL250004806962	0	36	-1.0	-47.01	303.27	1.56	-45.45
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(N2C=CC=C2)=N1	REAL250004806963	0	32	-1.0	-56.18	297.80	3.98	-52.20
C=CCS(=O)(=O)[N-]C(=O)CCC1=CC=C2OC=NC2=C1	REAL250004806964	0	33	-1.0	-51.75	304.28	0.31	-51.44
C=CCS(=O)(=O)[N-]C(=O)C1CC(=O)NC1(C)C	REAL250004806965	0	32	-1.0	-43.70	277.72	-1.28	-44.98
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004806966	0	30	-1.0	-49.87	268.72	-1.39	-51.26
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(N)=O)=C1C	REAL250004806967	0	32	-1.0	-60.04	283.39	-0.57	-60.61
C=CCS(=O)(=O)[N-]C(=O)CC1CC(C)OC1C	REAL250004806968	0	35	-1.0	-47.02	292.03	1.02	-46.00
C=CCS(=O)(=O)[N-]C(=O)C1CCN2C=C(CC)N=C2C1	REAL250004806969	0	38	-1.0	-49.83	325.24	3.40	-46.43
C=CCS(=O)(=O)[N-]C(=O)CC1CCCC2CCCCC12	REAL250004806970	0	44	-1.0	-48.79	338.92	5.01	-43.78
C=CCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CC2=NS1	REAL250004806971	0	27	-1.0	-52.00	268.54	1.84	-50.16
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(F)S1	REAL250004806972	0	25	-1.0	-45.37	253.25	1.70	-43.67
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H](C(F)F)C1(C)C	REAL250004806973	0	31	-1.0	-50.94	271.37	2.45	-48.49
C=CCS(=O)(=O)[N-]C(=O)C1=C2N=NN(C)C2=CC=C1	REAL250004806974	0	30	-1.0	-69.77	281.55	0.65	-69.12
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=CC=N1	REAL250004806975	0	31	-1.0	-55.91	284.07	2.22	-53.69
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C(OC)N=C1C	REAL250004806976	0	30	-1.0	-44.30	277.25	-2.69	-46.99
C=CCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=NC=C1	REAL250004806977	0	33	-1.0	-47.39	293.92	2.11	-45.28
C=CCS(=O)(=O)[N-]C(=O)C1CC(N2C=CN=C2)C1	REAL250004806978	0	32	-1.0	-47.42	286.08	2.90	-44.52
C=CCS(=O)(=O)[N-]C(=O)C1CCCN2C=NN=C12	REAL250004806979	0	31	-1.0	-59.53	275.61	2.73	-56.80
C=CCS(=O)(=O)[N-]C(=O)C1=COC(CN2C=CC=N2)=C1	REAL250004806980	0	32	-1.0	-59.80	305.79	1.76	-58.04
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(CC)C=C1F	REAL250004806981	0	31	-1.0	-56.51	286.21	3.52	-52.99
C=CCS(=O)(=O)[N-]C(=O)[C@]12CCO[C@H]1CC(=O)NC2	REAL250004806982	0	34	-1.0	-48.66	290.53	-2.71	-51.37
C=CCS(=O)(=O)[N-]C(=O)C1=C(OCC)SC=C1	REAL250004806983	0	29	-1.0	-58.91	281.70	2.18	-56.73
C=CCS(=O)(=O)[N-]C(=O)CSCC[NH+](C)C	REAL250004806984	0	34	0.0	-64.79	303.62	2.28	-62.51
C=CCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](CC(C)C)C1	REAL250004806985	0	43	0.0	-41.81	332.62	4.18	-37.63
C=CCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](CC(C)C)C1	REAL250004806985	1	43	0.0	-41.81	332.62	4.18	-37.63
C=CCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](CC)C1	REAL250004806986	0	37	0.0	-50.63	299.92	2.59	-48.04
C=CCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](CC)C1	REAL250004806986	1	37	0.0	-50.63	299.92	2.59	-48.04
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004806987	0	32	-1.0	-51.17	289.06	3.97	-47.20
C=CCS(=O)(=O)[N-]C(=O)C(=CC1=CC=CC=C1)CC	REAL250004806988	0	35	-1.0	-52.27	303.89	4.36	-47.91
C=CCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](CCC)C1	REAL250004806989	0	40	0.0	-50.55	321.41	3.35	-47.20
C=CCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](CCC)C1	REAL250004806989	1	40	0.0	-50.55	321.41	3.35	-47.20
C=CCS(=O)(=O)[N-]C(=O)C1CCC2CC(C)C[N@H+]2C1	REAL250004806990	0	41	0.0	-39.59	319.99	3.83	-35.76
C=CCS(=O)(=O)[N-]C(=O)C1CCC2CC(C)C[N@@H+]2C1	REAL250004806990	1	41	0.0	-39.59	319.99	3.83	-35.76
C=CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H](N2C=NN=C2)C1	REAL250004806991	0	31	-1.0	-50.05	278.16	3.51	-46.54
CCOC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2)N=C1	REAL250004806992	0	33	-1.0	-49.04	308.07	1.33	-47.71
CCOC(=O)C1=CC=C(S(=O)(=O)[N-]C(C)=O)N=C1	REAL250004806993	0	29	-1.0	-46.87	277.27	-0.27	-47.14
CCOC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)CC)N=C1	REAL250004806994	0	32	-1.0	-47.19	297.56	0.55	-46.64
O=C([N-]S(=O)(=O)C1=CC=C(C(F)(F)F)C=N1)C1CC1	REAL250004806995	0	27	-1.0	-47.71	270.40	0.74	-46.97
CC(=O)[N-]S(=O)(=O)C1=CC=C(C(F)(F)F)C=N1	REAL250004806996	0	23	-1.0	-45.53	239.33	-0.89	-46.42
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C(F)(F)F)C=N1	REAL250004806997	0	29	-1.0	-46.35	280.19	0.59	-45.76
CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C(F)(F)F)C=N1	REAL250004806998	0	29	-1.0	-46.08	281.14	0.69	-45.39
CCC(=O)[N-]S(=O)(=O)C1=CC=C(C(F)(F)F)C=N1	REAL250004806999	0	26	-1.0	-45.85	259.64	-0.08	-45.93
O=C([N-]S(=O)(=O)C1=CC=CC(C2=NN=CO2)=C1)C1CC1	REAL250004807000	0	30	-1.0	-58.31	286.36	-2.45	-60.76
CC(=O)[N-]S(=O)(=O)C1=CC=CC(C2=NN=CO2)=C1	REAL250004807001	0	26	-1.0	-55.95	255.55	-4.05	-60.00
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C2=NN=CO2)=C1	REAL250004807002	0	32	-1.0	-56.87	296.38	-2.57	-59.44
CCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C2=NN=CO2)=C1	REAL250004807003	0	32	-1.0	-56.55	297.34	-2.47	-59.02
CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C2=NN=CO2)=C1	REAL250004807004	0	29	-1.0	-56.15	275.84	-3.24	-59.39
COC(=O)C1=CC=C(S(=O)(=O)[N-]C(C)=O)C=C1Cl	REAL250004807005	0	27	-1.0	-44.03	271.90	1.09	-42.94
CC(C)(C)C1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2)S1	REAL250004807006	0	34	-1.0	-51.12	308.41	3.30	-47.82
CC(=O)[N-]S(=O)(=O)C1=CC=C(C(C)(C)C)S1	REAL250004807007	0	30	-1.0	-48.77	277.60	1.70	-47.07
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C(C)(C)C)S1	REAL250004807008	0	36	-1.0	-49.70	318.44	3.18	-46.52
CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C(C)(C)C)S1	REAL250004807009	0	36	-1.0	-49.36	319.39	3.28	-46.08
CCC(=O)[N-]S(=O)(=O)C1=CC=C(C(C)(C)C)S1	REAL250004807010	0	33	-1.0	-49.02	297.89	2.51	-46.51
O=C([N-]S(=O)(=O)CC1=C(F)C=CC=C1F)C1CC1	REAL250004807011	0	28	-1.0	-56.02	269.39	2.94	-53.08
CC(C)CC(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004807012	0	33	-1.0	-54.03	297.10	3.48	-50.55
O=C([N-]S(=O)(=O)CC1=C(F)C=CC=C1F)C1CCC1	REAL250004807013	0	31	-1.0	-56.01	285.60	3.43	-52.58
CCOCC(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004807014	0	31	-1.0	-56.90	293.45	2.37	-54.53
CC(C)=CC(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004807015	0	31	-1.0	-56.76	288.37	3.41	-53.35
CC1CC1C(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004807016	0	31	-1.0	-56.63	290.76	3.61	-53.02
CSCC(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004807017	0	28	-1.0	-55.41	281.94	2.58	-52.83
CCC(C)C(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004807018	0	33	-1.0	-55.08	297.55	3.45	-51.63
CC(C)(C)C(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004807019	0	33	-1.0	-55.39	299.31	3.35	-52.04
CC(C)C(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004807020	0	30	-1.0	-54.51	279.43	2.81	-51.70
CCCCC(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004807021	0	33	-1.0	-54.49	301.87	3.69	-50.80
CCCC(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004807022	0	30	-1.0	-54.24	280.38	2.91	-51.33
O=C(CC1CC1)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004807023	0	31	-1.0	-54.89	289.81	3.68	-51.21
COC(C)C(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004807024	0	31	-1.0	-57.11	291.58	2.16	-54.95
COC(C)C(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004807025	0	31	-1.0	-57.11	291.58	2.16	-54.95
C=CCCC(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004807026	0	31	-1.0	-54.05	293.19	3.48	-50.57
CCC=CC(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004807027	0	31	-1.0	-56.97	293.55	3.52	-53.45
CC=C(C)C(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004807028	0	31	-1.0	-58.05	289.31	3.52	-54.53
CC1(C(=O)[N-]S(=O)(=O)CC2=C(F)C=CC=C2F)CC1	REAL250004807029	0	31	-1.0	-56.58	289.08	3.62	-52.96
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004807030	0	31	-1.0	-56.62	290.76	3.61	-53.01
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004807031	0	31	-1.0	-56.65	290.76	3.61	-53.04
CCC(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004807032	0	27	-1.0	-53.86	258.88	2.15	-51.71
O=C([N-]S(=O)(=O)CC1=C(F)C=CC=C1F)C1(F)CC1	REAL250004807033	0	28	-1.0	-54.31	276.05	2.99	-51.32
CC(CF)C(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004807034	0	30	-1.0	-49.62	285.22	2.93	-46.69
CCC(F)C(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004807035	0	30	-1.0	-53.22	286.85	2.96	-50.26
O=C([N-]S(=O)(=O)CC1=C(F)C=CC=C1F)C1CC1F	REAL250004807036	0	28	-1.0	-60.13	275.60	2.99	-57.14
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004807037	0	31	-1.0	-56.62	290.76	3.61	-53.01
CO[C@H](C)C(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004807038	0	31	-1.0	-57.14	291.81	2.12	-55.02
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004807039	0	30	-1.0	-57.61	292.24	4.05	-53.56
CC1=C(S(=O)(=O)[N-]C(=O)C2CC2)C2=NC=CC=C2C=C1	REAL250004807040	0	33	-1.0	-65.43	289.23	3.45	-61.98
CC(=O)[N-]S(=O)(=O)C1=C(C)C=CC2=CC=CN=C21	REAL250004807041	0	29	-1.0	-63.54	258.23	1.87	-61.67
CC1=C(S(=O)(=O)[N-]C(=O)C(C)C)C2=NC=CC=C2C=C1	REAL250004807042	0	35	-1.0	-64.14	299.09	3.35	-60.79
CCCC(=O)[N-]S(=O)(=O)C1=C(C)C=CC2=CC=CN=C21	REAL250004807043	0	35	-1.0	-64.03	300.04	3.45	-60.58
CCC(=O)[N-]S(=O)(=O)C1=C(C)C=CC2=CC=CN=C21	REAL250004807044	0	32	-1.0	-63.59	278.54	2.69	-60.90
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=C(Cl)O2)CC1	REAL250004807045	0	26	-1.0	-56.38	274.01	1.66	-54.72
CN1C=C(C=CC(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C=N1	REAL250004807046	0	33	-1.0	-63.91	310.54	2.09	-61.82
N#CC1(CS(=O)(=O)[N-]C(=O)CCC2=CSC=C2)CC1	REAL250004807047	0	32	-1.0	-56.94	308.29	3.47	-53.47
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCOCC2)CC1	REAL250004807048	0	33	-1.0	-59.15	290.12	0.88	-58.27
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=C1	REAL250004807049	0	32	-1.0	-63.19	307.19	3.49	-59.70
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)CC2(C#N)CC2)O1	REAL250004807050	0	33	-1.0	-62.05	311.45	3.25	-58.80
CC(C(=O)[N-]S(=O)(=O)CC1(C#N)CC1)C1=CC=CC=C1	REAL250004807461	0	35	-1.0	-59.59	313.80	4.25	-55.34
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=NC=N2)CC1	REAL250004807462	0	27	-1.0	-59.00	265.38	1.06	-57.94
CC1=CC(C)=NC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=C1	REAL250004807463	0	34	-1.0	-66.40	313.44	2.53	-63.87
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCC(F)C2)CC1	REAL250004807464	0	32	-1.0	-58.75	287.10	2.74	-56.01
N#CC1(CS(=O)(=O)[N-]C(=O)C2(F)CCC2)CC1	REAL250004807465	0	29	-1.0	-57.03	270.10	2.07	-54.96
CCOCC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CC1	REAL250004807466	0	36	-1.0	-62.80	319.83	2.96	-59.84
CC1CC(C)C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)O1	REAL250004807467	0	36	-1.0	-64.41	314.56	2.55	-61.86
CCC1CCCCC1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807468	0	41	-1.0	-58.09	327.03	4.26	-53.83
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807469	0	40	-1.0	-60.72	328.99	3.68	-57.04
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C(F)F)CC1	REAL250004807470	0	29	-1.0	-61.56	281.91	2.49	-59.07
CCCCC(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807471	0	37	-1.0	-58.69	318.58	3.59	-55.10
CN1N=NC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807472	0	28	-1.0	-55.11	268.48	-0.09	-55.20
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCCOCC2)CC1	REAL250004807473	0	36	-1.0	-58.01	301.65	1.43	-56.58
COC(C)(C)CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807474	0	35	-1.0	-60.70	299.45	1.85	-58.85
N#CC1(CS(=O)(=O)[N-]C(=O)C2=NC=CS2)CC1	REAL250004807475	0	25	-1.0	-60.30	260.97	0.11	-60.19
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=N1	REAL250004807476	0	31	-1.0	-66.36	301.34	1.43	-64.93
CC1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C=C(C#N)O1	REAL250004807477	0	30	-1.0	-52.91	295.98	2.35	-50.56
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807478	0	32	-1.0	-49.01	289.37	2.17	-46.84
CCC(C)(OC)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807479	0	35	-1.0	-57.53	299.92	1.01	-56.52
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCC(F)(F)C2)CC1	REAL250004807480	0	32	-1.0	-59.96	292.82	2.80	-57.16
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)CC1(C#N)CC1)[NH+](C)C	REAL250004807481	0	40	0.0	-50.58	322.48	3.52	-47.06
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)CC1(C#N)CC1)N(C)C	REAL250004807481	1	39	-1.0	-56.28	318.17	1.12	-55.16
CCC1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C=CO1	REAL250004807482	0	32	-1.0	-61.72	296.75	2.59	-59.13
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CCCOC2)CC1	REAL250004807483	0	36	-1.0	-59.90	307.73	1.61	-58.29
N#CC1(CS(=O)(=O)[N-]C(=O)CCC2=CN=CC=N2)CC1	REAL250004807484	0	33	-1.0	-59.11	307.27	0.91	-58.20
CC1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C=CN1C	REAL250004807485	0	33	-1.0	-67.60	298.90	3.11	-64.49
CC1COCCC1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807486	0	36	-1.0	-58.89	306.70	1.41	-57.48
CC1=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=NS1	REAL250004807487	0	28	-1.0	-62.81	281.46	1.31	-61.50
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C=CO1	REAL250004807488	0	35	-1.0	-62.58	316.75	3.22	-59.36
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=C1	REAL250004807489	0	34	-1.0	-60.21	312.45	2.78	-57.43
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=C(Cl)N=C2)CC1	REAL250004807490	0	28	-1.0	-54.36	286.36	1.79	-52.57
N#CC1(CS(=O)(=O)[N-]C(=O)C2=COC(C3CC3)=N2)CC1	REAL250004807491	0	32	-1.0	-62.57	305.24	-0.11	-62.68
CSC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CCC1	REAL250004807492	0	33	-1.0	-57.62	306.09	3.11	-54.51
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)O1	REAL250004807493	0	31	-1.0	-57.00	302.67	1.73	-55.27
N#CC1(CS(=O)(=O)[N-]C(=O)CCOCC(F)F)CC1	REAL250004807494	0	32	-1.0	-57.84	305.44	1.11	-56.73
CC1C(=O)CCC1CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807495	0	37	-1.0	-55.18	323.75	3.05	-52.13
N#CC1(CS(=O)(=O)[N-]C(=O)CCC(F)F)CC1	REAL250004807496	0	28	-1.0	-57.00	271.06	1.79	-55.21
CC=C(CC)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807497	0	32	-1.0	-61.74	288.30	2.82	-58.92
N#CC1(CS(=O)(=O)[N-]C(=O)CC2OCCCO2)CC1	REAL250004807498	0	34	-1.0	-60.03	302.22	1.10	-58.93
N#CC1(CS(=O)(=O)[N-]C(=O)CC2OCCO2)CC1	REAL250004807499	0	31	-1.0	-60.63	284.02	0.19	-60.44
COC(C(=O)[N-]S(=O)(=O)CC1(C#N)CC1)C1CC1	REAL250004807500	0	33	-1.0	-61.34	302.01	2.27	-59.07
CC1=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=CC=N1	REAL250004807501	0	31	-1.0	-59.63	291.29	1.99	-57.64
CC(C)(C(=O)[N-]S(=O)(=O)CC1(C#N)CC1)C(F)F	REAL250004807502	0	31	-1.0	-55.04	286.94	2.15	-52.89
CN1N=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=C1C#N	REAL250004807503	0	30	-1.0	-61.09	297.30	0.94	-60.15
COC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CCCC1	REAL250004807504	0	36	-1.0	-58.97	306.46	1.58	-57.39
CN1C=CC(C=CC(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=C1	REAL250004807505	0	34	-1.0	-66.47	315.61	3.97	-62.50
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807506	0	38	-1.0	-60.49	327.09	2.76	-57.73
COC1=CN=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=N1	REAL250004807507	0	31	-1.0	-57.86	297.42	-2.13	-59.99
N#CC1(CS(=O)(=O)[N-]C(=O)C[C@H]2CCOC2)CC1	REAL250004807508	0	33	-1.0	-58.33	291.39	0.85	-57.48
N#CC1(CS(=O)(=O)[N-]C(=O)C2=C(Cl)OC=C2)CC1	REAL250004807509	0	26	-1.0	-60.86	271.94	1.61	-59.25
CSC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CC1	REAL250004807510	0	30	-1.0	-57.59	291.31	2.72	-54.87
CCC(C)CCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807511	0	37	-1.0	-57.90	315.68	3.47	-54.43
N#CC1(CS(=O)(=O)[N-]C(=O)C2=C3CCCC3=CO2)CC1	REAL250004807512	0	33	-1.0	-65.36	302.35	2.98	-62.38
CCC1OCCC1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807513	0	36	-1.0	-59.48	308.44	1.52	-57.96
CN1C(=O)CCC1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807514	0	33	-1.0	-60.34	301.27	1.11	-59.23
CC1(C)CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250004807515	0	35	-1.0	-59.66	303.92	3.14	-56.52
CC1=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=CS1	REAL250004807516	0	29	-1.0	-62.93	287.56	2.84	-60.09
CC1=COC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=C1C	REAL250004807517	0	32	-1.0	-62.59	296.22	2.37	-60.22
N#CC1(CS(=O)(=O)[N-]C(=O)COC(F)F)CC1	REAL250004807518	0	26	-1.0	-58.54	261.22	0.37	-58.17
COCC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CCC1	REAL250004807519	0	36	-1.0	-62.55	313.34	2.20	-60.35
CCCC1=NC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=CO1	REAL250004807520	0	34	-1.0	-61.52	316.71	-0.15	-61.67
CN1N=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=N1	REAL250004807521	0	28	-1.0	-60.41	273.28	-0.81	-61.22
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807522	0	32	-1.0	-63.96	300.81	2.49	-61.47
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)OC=C1	REAL250004807523	0	35	-1.0	-63.69	315.74	3.03	-60.66
CSCC(C)(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807524	0	35	-1.0	-56.69	317.09	3.01	-53.68
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CC=CCC1	REAL250004807525	0	36	-1.0	-58.75	307.27	3.53	-55.22
CC1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C=CS1	REAL250004807526	0	29	-1.0	-61.15	283.83	2.77	-58.38
CN1N=CC(CCC(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=N1	REAL250004807527	0	34	-1.0	-59.01	315.16	0.71	-58.30
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CCC3CC32)CC1	REAL250004807528	0	36	-1.0	-58.40	310.31	4.10	-54.30
N#CC1(CS(=O)(=O)[N-]C(=O)CCC2=CN=CN=C2)CC1	REAL250004807529	0	33	-1.0	-55.60	307.94	2.55	-53.05
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807530	0	32	-1.0	-60.17	290.20	2.98	-57.19
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC2(F)F)CC1	REAL250004807531	0	26	-1.0	-57.42	260.42	1.69	-55.73
N#CC1(CS(=O)(=O)[N-]C(=O)CCCC(=O)C2CC2)CC1	REAL250004807532	0	37	-1.0	-66.96	334.21	3.81	-63.15
CC(C)(C(=O)[N-]S(=O)(=O)CC1(C#N)CC1)C1CCC1	REAL250004807533	0	38	-1.0	-60.73	316.07	3.64	-57.09
N#CC1(CS(=O)(=O)[N-]C(=O)CSC(F)F)CC1	REAL250004807534	0	26	-1.0	-56.73	273.11	1.59	-55.14
CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807535	0	38	-1.0	-60.23	330.95	4.30	-55.93
N#CC1(CS(=O)(=O)[N-]C(=O)CCC2CCC(=O)N2)CC1	REAL250004807536	0	36	-1.0	-61.57	320.63	0.21	-61.36
CC1CCC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CC1C	REAL250004807537	0	41	-1.0	-59.95	330.09	4.15	-55.80
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807538	0	34	-1.0	-56.83	305.94	1.42	-55.41
CC(C)CCCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807539	0	37	-1.0	-57.90	318.96	3.59	-54.31
CCCC1CCCC1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807540	0	41	-1.0	-61.01	343.55	4.70	-56.31
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2)=C1	REAL250004812461	0	29	-1.0	-46.90	286.10	1.68	-45.22
CC#CCCCC(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004812462	0	35	-1.0	-52.44	328.47	4.28	-48.16
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2C=CCCC2)=C1	REAL250004812463	0	35	-1.0	-51.98	312.17	3.73	-48.25
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004812464	0	31	-1.0	-48.15	296.54	-1.06	-49.21
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004812465	0	32	-1.0	-51.60	306.64	3.32	-48.28
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)CC2(C)CC2)=C1	REAL250004812466	0	34	-1.0	-50.45	309.55	3.31	-47.14
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004812467	0	36	-1.0	-50.09	314.32	3.29	-46.80
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=C1	REAL250004812468	0	31	-1.0	-52.36	290.45	2.74	-49.62
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC(C)=C(C)S2)=CO1	REAL250004812469	0	31	-1.0	-54.97	300.83	2.39	-52.58
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)CC2=NNC=C2)=C1	REAL250004812470	0	31	-1.0	-58.03	296.96	0.69	-57.34
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C(F)C(C)C)=C1	REAL250004812471	0	33	-1.0	-50.40	305.12	2.56	-47.84
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)CC2=COC=C2)=C1	REAL250004812472	0	31	-1.0	-51.75	298.61	2.20	-49.55
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)=C1	REAL250004812473	0	31	-1.0	-52.35	290.45	2.73	-49.62
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2=CC=NC=N2)=C1	REAL250004812474	0	29	-1.0	-52.38	286.33	1.56	-50.82
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2(F)CCC2)=C1	REAL250004812475	0	31	-1.0	-50.35	291.05	2.58	-47.77
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)CCC(F)F)=C1	REAL250004812476	0	30	-1.0	-49.07	292.02	2.29	-46.78
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004812477	0	34	-1.0	-54.01	309.28	3.31	-50.70
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)COC(F)F)=C1	REAL250004812478	0	28	-1.0	-50.58	282.18	1.00	-49.58
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004812479	0	34	-1.0	-52.59	311.85	3.49	-49.10
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2CC2(F)F)=C1	REAL250004812480	0	28	-1.0	-49.83	281.38	2.19	-47.64
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004812481	0	34	-1.0	-52.24	309.03	3.33	-48.91
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004812482	0	34	-1.0	-50.86	307.05	2.85	-48.01
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)=C1	REAL250004812483	0	35	-1.0	-52.79	321.30	4.26	-48.53
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004812484	0	34	-1.0	-51.88	305.69	3.48	-48.40
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)CCCC#N)=C1	REAL250004812485	0	31	-1.0	-53.67	300.23	2.54	-51.13
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)CC2(C#N)CC2)=C1	REAL250004812486	0	32	-1.0	-58.33	305.86	2.88	-55.45
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2)=C1	REAL250004812487	0	31	-1.0	-62.00	299.35	1.30	-60.70
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)CC2CC2C)=C1	REAL250004812488	0	34	-1.0	-50.92	310.18	3.47	-47.45
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2=CN=CN2C)=C1	REAL250004812489	0	31	-1.0	-52.98	294.63	3.16	-49.82
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004812490	0	35	-1.0	-50.14	321.75	3.54	-46.60
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2CC23CC3)=C1	REAL250004812491	0	32	-1.0	-52.85	300.08	3.48	-49.37
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2(C)CC2F)=C1	REAL250004812492	0	31	-1.0	-47.69	294.29	2.78	-44.91
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2(F)CC2)=C1	REAL250004812493	0	28	-1.0	-50.32	274.29	2.06	-48.26
COC1(C(=O)[N-]S(=O)(=O)C2=CC(C)=C(C)S2)CC1	REAL250004812494	0	32	-1.0	-50.71	299.39	1.24	-49.47
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2(CF)CC2)=C1	REAL250004812495	0	31	-1.0	-47.94	292.06	2.77	-45.17
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2CC3CC3C2)=C1	REAL250004812496	0	35	-1.0	-52.44	310.39	3.83	-48.61
CCCC=CC(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004812497	0	34	-1.0	-52.37	314.04	3.40	-48.97
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004812498	0	31	-1.0	-54.68	297.09	2.23	-52.45
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C(C)CF)=C1	REAL250004812499	0	30	-1.0	-45.39	284.20	2.03	-43.36
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)=C1	REAL250004812500	0	35	-1.0	-51.86	312.98	3.89	-47.97
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)=C1	REAL250004812501	0	35	-1.0	-51.63	316.95	3.93	-47.70
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2=CC=CN=N2)=C1	REAL250004812502	0	29	-1.0	-56.67	286.37	0.65	-56.02
COCC=CC(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004812503	0	32	-1.0	-53.31	304.80	0.90	-52.41
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CC(C)=C(C)S2)=C1	REAL250004812504	0	31	-1.0	-55.08	299.06	2.21	-52.87
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2=C(C)N=CN2)=C1	REAL250004812505	0	31	-1.0	-51.95	294.62	1.60	-50.35
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)COC2CC2)=C1	REAL250004812506	0	32	-1.0	-53.34	302.81	2.39	-50.95
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)=C1	REAL250004812507	0	35	-1.0	-52.62	312.54	4.25	-48.37
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2=NC=CC=N2)=C1	REAL250004812508	0	29	-1.0	-61.62	286.97	0.94	-60.68
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)=C1	REAL250004812509	0	35	-1.0	-54.52	313.08	3.79	-50.73
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2(C)C=CCC2)=C1	REAL250004812510	0	35	-1.0	-51.62	314.01	3.58	-48.04
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2(C)CC=CC2)=C1	REAL250004812511	0	35	-1.0	-51.62	313.55	3.58	-48.04
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2CCC2F)=C1	REAL250004812512	0	31	-1.0	-55.71	291.05	2.61	-53.10
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)=C1	REAL250004812513	0	31	-1.0	-52.49	297.04	2.86	-49.63
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C(C)(C)CF)=C1	REAL250004812514	0	33	-1.0	-45.86	303.29	2.54	-43.32
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)=C1	REAL250004812515	0	29	-1.0	-46.67	289.99	2.50	-44.17
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)=C1	REAL250004812516	0	29	-1.0	-59.20	286.02	2.36	-56.84
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004812517	0	34	-1.0	-49.89	313.78	3.25	-46.64
CC(C(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1)=C1CC1	REAL250004812518	0	32	-1.0	-54.16	302.76	3.58	-50.58
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2CC(F)C2)=C1	REAL250004812519	0	31	-1.0	-48.82	291.89	2.65	-46.17
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004812520	0	30	-1.0	-48.82	285.83	2.06	-46.76
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)CCC(N)=O)=C1	REAL250004812521	0	31	-1.0	-51.18	295.54	-1.91	-53.09
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2CC2F)=C1	REAL250004812522	0	28	-1.0	-47.29	275.18	2.13	-45.16
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C=CC2CC2)=C1	REAL250004812523	0	32	-1.0	-52.85	303.43	3.44	-49.41
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004812524	0	35	-1.0	-53.88	319.22	4.15	-49.73
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=C1	REAL250004812525	0	31	-1.0	-52.36	290.45	2.74	-49.62
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)=C1	REAL250004812526	0	35	-1.0	-51.16	311.11	3.66	-47.50
CCSCC(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004812527	0	31	-1.0	-51.36	302.39	2.58	-48.78
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)CC23CC(C2)C3)=C1	REAL250004812528	0	35	-1.0	-51.95	310.89	3.93	-48.02
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004812529	0	35	-1.0	-52.87	327.71	4.07	-48.80
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)CC2CC=CC2)=C1	REAL250004812530	0	35	-1.0	-51.16	313.91	3.78	-47.38
C=CC1(C(=O)[N-]S(=O)(=O)C2=CC(C)=C(C)S2)CCC1	REAL250004812531	0	35	-1.0	-53.95	313.67	3.85	-50.10
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H](C)C3)=C1	REAL250004812532	0	35	-1.0	-54.08	317.18	3.87	-50.21
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004812533	0	31	-1.0	-52.65	290.81	1.34	-51.31
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)=C1	REAL250004812534	0	35	-1.0	-53.16	307.51	3.73	-49.43
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)=C1	REAL250004812535	0	28	-1.0	-50.35	279.12	2.21	-48.14
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)=C1	REAL250004812536	0	28	-1.0	-50.31	280.56	2.26	-48.05
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](C)C3)=C1	REAL250004812537	0	35	-1.0	-54.64	318.50	3.90	-50.74
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)=C1	REAL250004812538	0	34	-1.0	-53.34	309.94	3.38	-49.96
C#CCOCC(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004812539	0	30	-1.0	-54.46	298.22	2.14	-52.32
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004812540	0	30	-1.0	-53.55	290.50	3.17	-50.38
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)=C1	REAL250004812541	0	29	-1.0	-49.59	283.01	-2.36	-51.95
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C=CC2CCC2)=C1	REAL250004812542	0	35	-1.0	-52.88	320.55	3.98	-48.90
O=C([N-]S(=O)(=O)C1=CC=C2OCOC2=C1)C1=CC=CO1	REAL250004812543	0	28	-1.0	-51.50	271.01	-0.20	-51.70
O=C([N-]S(=O)(=O)C1=CC=C2OCOC2=C1)C1CC1	REAL250004812544	0	28	-1.0	-48.58	261.47	0.30	-48.28
CC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004812545	0	33	-1.0	-46.71	289.18	0.88	-45.83
CCCCCC(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004812546	0	36	-1.0	-46.93	315.45	1.84	-45.09
O=C([N-]S(=O)(=O)C1=CC=C2OCOC2=C1)C1=COC=C1	REAL250004812547	0	28	-1.0	-51.54	271.32	-0.21	-51.75
O=C([N-]S(=O)(=O)C1=CC=C2OCOC2=C1)C1CCC1	REAL250004812548	0	31	-1.0	-48.45	277.69	0.80	-47.65
O=C([N-]S(=O)(=O)C1=CC=C2OCOC2=C1)C1CCCC1	REAL250004812549	0	34	-1.0	-48.44	294.02	1.39	-47.05
CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004812550	0	36	-1.0	-45.63	304.15	1.40	-44.23
CCOCC(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004812551	0	31	-1.0	-49.47	285.53	-0.14	-49.61
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004812552	0	31	-1.0	-49.22	280.45	0.82	-48.40
CC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004812553	0	36	-1.0	-47.13	311.52	1.57	-45.56
CC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004812554	0	31	-1.0	-49.01	282.85	0.97	-48.04
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004812555	0	36	-1.0	-47.09	305.76	2.04	-45.05
CSCC(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004812556	0	28	-1.0	-47.99	274.02	-0.06	-48.05
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004812557	0	33	-1.0	-47.68	289.63	0.81	-46.87
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004812558	0	33	-1.0	-47.94	291.39	0.70	-47.24
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004812559	0	30	-1.0	-47.15	271.50	0.17	-46.98
CCCCC(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004812560	0	33	-1.0	-47.05	293.95	1.06	-45.99
CCCC(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004812561	0	30	-1.0	-46.84	272.45	0.27	-46.57
O=C(CC1CC1)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004812562	0	31	-1.0	-47.41	281.89	1.05	-46.36
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004812563	0	31	-1.0	-49.65	283.90	-0.40	-50.05
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004812564	0	31	-1.0	-49.65	283.90	-0.40	-50.05
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004812565	0	36	-1.0	-48.73	305.61	1.19	-47.54
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004812566	0	34	-1.0	-50.16	301.97	1.69	-48.47
O=C([N-]S(=O)(=O)C1=CC=C2OCOC2=C1)C1=COC=N1	REAL250004812567	0	27	-1.0	-52.78	265.83	-3.69	-56.47
C=CCOCC(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004812568	0	32	-1.0	-49.56	298.43	0.43	-49.13
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004812569	0	31	-1.0	-46.59	285.26	0.84	-45.75
O=C(CCC1CC1)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004812570	0	34	-1.0	-47.02	304.07	1.84	-45.18
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004812571	0	36	-1.0	-47.11	305.53	1.37	-45.74
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004812572	0	36	-1.0	-47.81	311.12	1.56	-46.25
O=C([N-]S(=O)(=O)C1=CC=C2OCOC2=C1)C1CC=CC1	REAL250004812573	0	32	-1.0	-47.78	286.49	1.29	-46.49
O=C(CC1CCC1)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004812574	0	34	-1.0	-47.79	298.85	1.57	-46.22
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004812575	0	31	-1.0	-49.27	285.63	0.88	-48.39
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C3OCOC3=C2)CC1	REAL250004812576	0	34	-1.0	-50.26	304.00	1.49	-48.77
O=C([N-]S(=O)(=O)C1=CC=C2OCOC2=C1)C1=COCC1	REAL250004812577	0	30	-1.0	-49.47	278.71	-0.62	-50.09
CC(C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1)C1CC1	REAL250004812578	0	34	-1.0	-47.37	301.44	1.63	-45.74
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C3OCOC3=C2)CCC1	REAL250004812579	0	34	-1.0	-49.47	296.20	1.34	-48.13
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004812580	0	34	-1.0	-46.94	306.76	1.62	-45.32
O=C([N-]S(=O)(=O)C1=CC=C2OCOC2=C1)C1=CCCC1	REAL250004812581	0	32	-1.0	-50.96	289.00	1.39	-49.57
O=C(C=C1CCC1)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004812582	0	32	-1.0	-50.75	290.11	1.51	-49.24
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004812583	0	31	-1.0	-50.25	281.39	0.88	-49.37
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=C3OCOC3=C2)C1	REAL250004812584	0	34	-1.0	-48.42	297.41	1.39	-47.03
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C3OCOC3=C2)CC1	REAL250004812585	0	31	-1.0	-49.11	281.17	0.96	-48.15
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004812586	0	34	-1.0	-48.52	298.07	1.50	-47.02
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004812587	0	34	-1.0	-48.52	298.07	1.50	-47.02
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C3OCOC3=C2)COC1	REAL250004812588	0	32	-1.0	-45.00	288.10	-1.37	-46.37
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004812589	0	32	-1.0	-48.48	299.73	1.57	-46.91
CC1(CC(=O)[N-]S(=O)(=O)C2=CC=C3OCOC3=C2)CC1	REAL250004812590	0	34	-1.0	-47.28	301.88	1.54	-45.74
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004812591	0	36	-1.0	-46.86	307.41	1.54	-45.32
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004812592	0	31	-1.0	-49.05	282.85	0.96	-48.09
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004812593	0	31	-1.0	-49.02	282.84	0.96	-48.06
CCC(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004812594	0	27	-1.0	-46.71	250.95	-0.49	-47.20
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004812595	0	34	-1.0	-50.66	302.36	1.58	-49.08
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004812596	0	34	-1.0	-49.14	304.24	1.74	-47.40
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004812597	0	34	-1.0	-48.92	302.12	1.58	-47.34
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004812598	0	34	-1.0	-47.61	300.14	1.10	-46.51
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004812599	0	34	-1.0	-48.50	298.78	1.73	-46.77
N#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004812600	0	31	-1.0	-50.60	293.31	0.79	-49.81
CC1CC1CC(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004812601	0	34	-1.0	-47.66	303.27	1.72	-45.94
O=C([N-]S(=O)(=O)C1=CC=C2OCOC2=C1)C1CC12CC2	REAL250004812602	0	32	-1.0	-49.53	293.92	1.76	-47.77
O=C([N-]S(=O)(=O)C1=CC=C2OCOC2=C1)C1(F)CC1	REAL250004812603	0	28	-1.0	-47.11	268.12	0.34	-46.77
COC1(C(=O)[N-]S(=O)(=O)C2=CC=C3OCOC3=C2)CC1	REAL250004812604	0	32	-1.0	-47.44	291.79	-0.53	-47.97
CCCC=CC(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004812605	0	34	-1.0	-49.04	307.13	1.66	-47.38
CC(CF)C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004812606	0	30	-1.0	-42.67	277.30	0.29	-42.38
COCC=CC(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004812607	0	32	-1.0	-50.05	297.90	-0.84	-50.89
O=C(COC1CC1)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004812608	0	32	-1.0	-50.27	295.88	0.64	-49.63
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004812609	0	29	-1.0	-43.47	282.46	0.72	-42.75
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004812610	0	29	-1.0	-55.74	278.43	0.59	-55.15
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004812611	0	34	-1.0	-46.71	306.88	1.50	-45.21
CC(C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1)=C1CC1	REAL250004812612	0	32	-1.0	-50.81	295.84	1.83	-48.98
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004812613	0	30	-1.0	-46.15	278.92	0.32	-45.83
O=C([N-]S(=O)(=O)C1=CC=C2OCOC2=C1)C1CC1F	REAL250004812614	0	28	-1.0	-52.72	267.68	0.35	-52.37
O=C(C=CC1CC1)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004812615	0	32	-1.0	-49.51	296.51	1.70	-47.81
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004812616	0	31	-1.0	-49.05	282.85	0.96	-48.09
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004812617	0	31	-1.0	-49.60	283.90	-0.41	-50.01
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2=CC=C3OCOC3=C2)[C@H]1C	REAL250004812618	0	34	-1.0	-49.90	302.34	1.61	-48.29
C#CCOCC(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004812619	0	30	-1.0	-51.36	291.31	0.39	-50.97
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004812620	0	30	-1.0	-50.40	284.33	1.45	-48.95
O=C([N-]S(=O)(=O)C1=CC=C2OCOC2=C1)[C@H]1CC(=O)N1	REAL250004812621	0	29	-1.0	-46.49	275.90	-3.78	-50.27
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC=CO2)=C1Cl	REAL250004812622	0	28	-1.0	-56.32	276.82	2.32	-54.00
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC2)=C1Cl	REAL250004812623	0	28	-1.0	-53.07	267.28	2.79	-50.28
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC(C)C)=C1Cl	REAL250004812624	0	33	-1.0	-51.13	294.99	3.39	-47.74
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=COC=C2)=C1Cl	REAL250004812625	0	28	-1.0	-56.16	277.14	2.31	-53.85
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC2)=C1Cl	REAL250004812626	0	31	-1.0	-53.00	283.50	3.29	-49.71
CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1Cl	REAL250004812627	0	31	-1.0	-54.04	291.34	2.36	-51.68
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1Cl	REAL250004812628	0	31	-1.0	-53.80	285.93	3.32	-50.48
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC2C)=C1Cl	REAL250004812629	0	31	-1.0	-53.68	288.66	3.47	-50.21
CSCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1Cl	REAL250004812630	0	28	-1.0	-52.51	279.83	2.45	-50.06
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1Cl	REAL250004812631	0	33	-1.0	-52.11	295.43	3.33	-48.78
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)(C)C)=C1Cl	REAL250004812632	0	33	-1.0	-52.37	297.20	3.22	-49.15
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)C)=C1Cl	REAL250004812633	0	30	-1.0	-51.59	277.31	2.69	-48.90
CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1Cl	REAL250004812634	0	33	-1.0	-51.55	299.76	3.56	-47.99
CCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1Cl	REAL250004812635	0	30	-1.0	-51.33	278.26	2.78	-48.55
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CC2)=C1Cl	REAL250004812636	0	31	-1.0	-51.89	287.70	3.56	-48.33
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1Cl	REAL250004812637	0	31	-1.0	-54.09	289.71	2.11	-51.98
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1Cl	REAL250004812638	0	31	-1.0	-54.09	289.71	2.11	-51.98
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1Cl	REAL250004812639	0	31	-1.0	-51.22	291.08	3.34	-47.88
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC=CC2)=C1Cl	REAL250004812640	0	32	-1.0	-52.42	292.32	3.78	-48.64
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1Cl	REAL250004812641	0	31	-1.0	-54.01	291.44	3.40	-50.61
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CCCC2)=C1Cl	REAL250004812642	0	32	-1.0	-55.66	294.81	3.91	-51.75
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C=C2CCC2)=C1Cl	REAL250004812643	0	32	-1.0	-55.58	295.96	4.02	-51.56
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1Cl	REAL250004812644	0	31	-1.0	-54.88	287.20	3.40	-51.48
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)CC2)=C1Cl	REAL250004812645	0	31	-1.0	-53.56	286.98	3.47	-50.09
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1Cl	REAL250004812646	0	32	-1.0	-52.96	305.55	4.08	-48.88
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=C1Cl	REAL250004812647	0	31	-1.0	-53.69	288.66	3.47	-50.22
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)=C1Cl	REAL250004812648	0	31	-1.0	-53.68	288.66	3.46	-50.22
CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1Cl	REAL250004812649	0	27	-1.0	-51.04	256.77	2.02	-49.02
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC23CC3)=C1Cl	REAL250004812650	0	32	-1.0	-54.09	299.73	4.27	-49.82
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(F)CC2)=C1Cl	REAL250004812651	0	28	-1.0	-51.64	273.94	2.85	-48.79
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)CF)=C1Cl	REAL250004812652	0	30	-1.0	-46.83	283.29	2.81	-44.02
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)=C1Cl	REAL250004812653	0	29	-1.0	-47.73	288.29	3.21	-44.52
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)=C1Cl	REAL250004812654	0	29	-1.0	-60.04	284.27	3.09	-56.95
CC(C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1Cl)=C1CC1	REAL250004812655	0	32	-1.0	-55.41	301.66	4.34	-51.07
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1Cl	REAL250004812656	0	30	-1.0	-50.28	284.74	2.83	-47.45
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC2F)=C1Cl	REAL250004812657	0	28	-1.0	-57.08	273.49	2.86	-54.22
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C=CC2CC2)=C1Cl	REAL250004812658	0	32	-1.0	-54.27	302.33	4.22	-50.05
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=C1Cl	REAL250004812659	0	31	-1.0	-53.69	288.66	3.47	-50.22
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1Cl	REAL250004812660	0	31	-1.0	-54.10	289.71	2.10	-52.00
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1Cl	REAL250004812661	0	30	-1.0	-54.74	290.15	3.95	-50.79
O=C([N-]S(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-])C1CC1	REAL250004812662	0	27	-1.0	-57.76	268.81	3.05	-54.71
CC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-]	REAL250004812663	0	23	-1.0	-55.60	237.95	1.44	-54.16
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-]	REAL250004812664	0	29	-1.0	-56.22	278.78	2.93	-53.29
CCCC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-]	REAL250004812665	0	29	-1.0	-56.15	279.74	3.02	-53.13
CCC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-]	REAL250004812666	0	26	-1.0	-55.64	258.24	2.25	-53.39
CCCCCCOCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812667	0	40	-1.0	-55.35	351.25	3.73	-51.62
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)O1	REAL250004812668	0	25	-1.0	-51.31	267.79	1.27	-50.04
CN1C=C(C=CC(=O)[N-]S(=O)(=O)CCCC#N)C=N1	REAL250004812669	0	32	-1.0	-58.69	304.32	1.70	-56.99
N#CCCCS(=O)(=O)[N-]C(=O)CCC1=CSC=C1	REAL250004812670	0	31	-1.0	-51.58	302.08	3.08	-48.50
N#CCCCS(=O)(=O)[N-]C(=O)C1CCOCC1	REAL250004812671	0	32	-1.0	-53.85	283.91	0.49	-53.36
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(F)=C1	REAL250004812672	0	28	-1.0	-51.59	281.01	2.89	-48.70
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)CCCC#N)=C1	REAL250004812673	0	31	-1.0	-57.55	299.59	3.03	-54.52
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)CCCC#N)O1	REAL250004812674	0	32	-1.0	-56.53	305.17	2.86	-53.67
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1	REAL250004812675	0	29	-1.0	-56.34	289.15	3.16	-53.18
N#CCCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(F)=C1	REAL250004812676	0	31	-1.0	-52.46	297.11	3.42	-49.04
N#CCCCS(=O)(=O)[N-]C(=O)CC1CCCCC1	REAL250004812677	0	37	-1.0	-53.06	310.54	3.59	-49.47
CC1=CC=C(OCC(=O)[N-]S(=O)(=O)CCCC#N)C=C1	REAL250004812678	0	35	-1.0	-56.70	321.02	3.82	-52.88
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC(F)=C1	REAL250004812679	0	28	-1.0	-50.01	281.14	2.90	-47.11
COC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004812680	0	35	-1.0	-57.44	319.01	2.70	-54.74
N#CCCCS(=O)(=O)[N-]C(=O)CN1CCSC1=O	REAL250004812681	0	30	-1.0	-60.21	294.58	0.71	-59.50
CC1=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=C(C)S1	REAL250004812682	0	31	-1.0	-56.11	299.48	3.17	-52.94
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CCCC#N)C=C1	REAL250004812683	0	34	-1.0	-53.87	312.10	4.02	-49.85
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCCC#N)N=N1	REAL250004813461	0	29	-1.0	-57.27	280.84	0.37	-56.90
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004813462	0	33	-1.0	-58.34	288.78	0.81	-57.53
CC(CC1=CN(C)N=C1)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813463	0	37	-1.0	-55.12	331.84	2.35	-52.77
CC(C)CCCCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813464	0	39	-1.0	-52.21	334.24	3.98	-48.23
CC1(C(=O)[N-]S(=O)(=O)CCCC#N)CCCCO1	REAL250004813465	0	35	-1.0	-52.78	298.34	1.28	-51.50
COCC1(C(=O)[N-]S(=O)(=O)CCCC#N)CCCC1	REAL250004813466	0	38	-1.0	-56.63	324.74	2.32	-54.31
N#CCCCS(=O)(=O)[N-]C(=O)C1C[C@H]2CC(=O)[C@@H]1C2	REAL250004813467	0	34	-1.0	-56.69	299.49	2.30	-54.39
CC(C(=O)[N-]S(=O)(=O)CCCC#N)C1CCC1	REAL250004813468	0	34	-1.0	-53.27	297.54	3.00	-50.27
CC1=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=NC=C1C#N	REAL250004813469	0	31	-1.0	-52.01	304.40	1.77	-50.24
CCC(CC(F)F)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813470	0	33	-1.0	-51.15	295.74	3.15	-48.00
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813471	0	37	-1.0	-56.72	316.37	2.37	-54.35
CC(C)(C)C1CC(C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004813472	0	40	-1.0	-55.15	330.69	3.87	-51.28
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813473	0	31	-1.0	-63.01	290.60	1.07	-61.94
CC(CC(=O)[N-]S(=O)(=O)CCCC#N)C1=CN(C)N=C1	REAL250004813474	0	37	-1.0	-53.69	331.04	2.42	-51.27
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1=CC=CC=C1	REAL250004813475	0	35	-1.0	-55.61	318.61	4.71	-50.90
N#CCCCS(=O)(=O)[N-]C(=O)C1=CN=CC(Cl)=C1	REAL250004813476	0	27	-1.0	-50.42	280.05	1.48	-48.94
CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813477	0	42	-1.0	-53.01	345.74	4.97	-48.04
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813478	0	39	-1.0	-53.45	325.43	3.64	-49.81
CC1(C(=O)[N-]S(=O)(=O)CCCC#N)CCC(=O)CC1	REAL250004813479	0	36	-1.0	-54.43	308.34	2.30	-52.13
N#CCCCS(=O)(=O)[N-]C(=O)C1=NN2CCCCC2=C1	REAL250004813480	0	35	-1.0	-63.73	313.98	2.06	-61.67
CC1=C(C(=O)[N-]S(=O)(=O)CCCC#N)N(C)N=C1	REAL250004813481	0	31	-1.0	-53.40	285.62	1.58	-51.82
COCC(C)(C)CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813482	0	37	-1.0	-51.28	315.48	1.37	-49.91
N#CCCCS(=O)(=O)[N-]C(=O)C1CCC(F)CC1	REAL250004813483	0	34	-1.0	-57.06	297.62	2.93	-54.13
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=N1	REAL250004813484	0	33	-1.0	-59.87	306.43	2.28	-57.59
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCCC#N)N=C1C	REAL250004813485	0	33	-1.0	-60.71	302.81	2.03	-58.68
N#CCCCS(=O)(=O)[N-]C(=O)CC1CC(F)(F)C1	REAL250004813486	0	31	-1.0	-51.72	291.75	2.60	-49.12
CC(OC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813487	0	34	-1.0	-59.62	316.95	1.48	-58.14
C=CCC1(C(=O)[N-]S(=O)(=O)CCCC#N)CCCC1	REAL250004813488	0	38	-1.0	-53.56	320.49	4.54	-49.02
COC1=C(C(=O)[N-]S(=O)(=O)CCCC#N)C=NN1C	REAL250004813489	0	32	-1.0	-58.51	305.14	-0.23	-58.74
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004813490	0	27	-1.0	-49.01	270.16	1.51	-47.50
N#CCCCS(=O)(=O)[N-]C(=O)C1CC2C=CC1C2	REAL250004813491	0	33	-1.0	-54.35	289.11	3.11	-51.24
CCCC1=C(C(=O)[N-]S(=O)(=O)CCCC#N)C=CN1	REAL250004813492	0	35	-1.0	-61.21	315.78	2.60	-58.61
COC(CC(C)C)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813493	0	37	-1.0	-54.90	323.48	2.45	-52.45
N#CCCCS(=O)(=O)[N-]C(=O)C1SCCCS1	REAL250004813494	0	30	-1.0	-56.34	292.98	2.70	-53.64
N#CCCCS(=O)(=O)[N-]C(=O)C1CCC2CC2C1	REAL250004813495	0	35	-1.0	-53.81	299.99	3.55	-50.26
CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813496	0	31	-1.0	-54.24	289.50	3.42	-50.82
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2NC=NC2=C1	REAL250004813497	0	31	-1.0	-65.89	293.94	2.40	-63.49
CC1(C(=O)[N-]S(=O)(=O)CCCC#N)CC1(F)F	REAL250004813498	0	28	-1.0	-53.91	271.81	2.01	-51.90
CN1CC(C(=O)[N-]S(=O)(=O)CCCC#N)CCC1=O	REAL250004813499	0	35	-1.0	-50.53	309.14	0.89	-49.64
CC(CC(=O)[N-]S(=O)(=O)CCCC#N)N1C=CC=N1	REAL250004813500	0	34	-1.0	-51.94	307.63	1.76	-50.18
N#CCCCS(=O)(=O)[N-]C(=O)C(F)=C1CCC1	REAL250004813501	0	29	-1.0	-53.56	276.16	2.42	-51.14
CC1CCCCC1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813502	0	37	-1.0	-52.05	302.53	3.24	-48.81
C=CCCN1C=C(C(=O)[N-]S(=O)(=O)CCCC#N)N=N1	REAL250004813503	0	34	-1.0	-55.52	323.55	1.14	-54.38
N#CCCCS(=O)(=O)[N-]C(=O)C1CCCC(F)C1	REAL250004813504	0	34	-1.0	-54.32	299.22	2.99	-51.33
CC1(C(=O)[N-]S(=O)(=O)CCCC#N)CC1(F)Cl	REAL250004813505	0	28	-1.0	-52.62	281.25	2.34	-50.28
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813506	0	34	-1.0	-52.33	295.95	2.48	-49.85
COCC1=NOC=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813507	0	31	-1.0	-55.01	298.43	-0.27	-55.28
CC1=C(C)CC(C(=O)[N-]S(=O)(=O)CCCC#N)CC1	REAL250004813508	0	38	-1.0	-54.02	322.32	3.97	-50.05
N#CCCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)C1	REAL250004813509	0	35	-1.0	-54.12	306.27	3.50	-50.62
COC1=CC=NC(C(=O)[N-]S(=O)(=O)CCCC#N)=C1	REAL250004813510	0	31	-1.0	-60.60	293.89	0.20	-60.40
CCN1C=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=N1	REAL250004813511	0	31	-1.0	-63.17	293.48	1.29	-61.88
N#CCCCS(=O)(=O)[N-]C(=O)C=CC1CCCC1	REAL250004813512	0	35	-1.0	-55.10	309.59	3.64	-51.46
N#CCCCS(=O)(=O)[N-]C(=O)C1CCC(=O)C1	REAL250004813513	0	30	-1.0	-51.99	277.46	1.32	-50.67
N#CCCCS(=O)(=O)[N-]C(=O)C1=CN2CCCCC2=C1	REAL250004813514	0	36	-1.0	-64.93	319.28	3.94	-60.99
COCC1(CC(=O)[N-]S(=O)(=O)CCCC#N)CC1	REAL250004813515	0	35	-1.0	-52.71	314.40	1.43	-51.28
CC1(CC(=O)[N-]S(=O)(=O)CCCC#N)CC1(F)Cl	REAL250004813516	0	31	-1.0	-46.89	301.21	2.89	-44.00
CC(C)CN1N=CC=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813517	0	37	-1.0	-54.01	319.22	3.55	-50.46
CC1=NC=CC(CCC(=O)[N-]S(=O)(=O)CCCC#N)=N1	REAL250004813518	0	35	-1.0	-53.46	323.12	2.14	-51.32
N#CCCCS(=O)(=O)[N-]C(=O)C1CCCCC1C1CC1	REAL250004813519	0	41	-1.0	-53.55	332.84	4.68	-48.87
N#CCCCS(=O)(=O)[N-]C(=O)C1=NN2CCOCC2=C1	REAL250004813520	0	33	-1.0	-62.30	304.91	-0.34	-62.64
CN1C=CC(CC(=O)[N-]S(=O)(=O)CCCC#N)=N1	REAL250004813521	0	31	-1.0	-62.27	292.73	1.11	-61.16
N#CCCCS(=O)(=O)[N-]C(=O)C1(CF)CCC1	REAL250004813522	0	31	-1.0	-55.96	281.27	2.56	-53.40
C=CCN1C=C(C(=O)[N-]S(=O)(=O)CCCC#N)N=N1	REAL250004813523	0	31	-1.0	-56.24	302.04	0.38	-55.86
N#CCCCS(=O)(=O)[N-]C(=O)C1=CN(C2CCC2)N=N1	REAL250004813524	0	34	-1.0	-56.15	313.16	0.95	-55.20
CC(C)(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813525	0	40	-1.0	-54.73	340.59	4.31	-50.42
CC1=NN(C(C)C)C=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813526	0	37	-1.0	-57.86	331.02	2.41	-55.45
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2CC2)=C1	REAL250004813527	0	35	-1.0	-58.76	317.51	4.86	-53.90
COC1=CC=C(C(=O)[N-]S(=O)(=O)CCCC#N)O1	REAL250004813528	0	29	-1.0	-54.01	283.72	1.14	-52.87
CN(C)C1=CN=C(C(=O)[N-]S(=O)(=O)CCCC#N)C=N1	REAL250004813529	0	34	-1.0	-58.91	313.97	0.60	-58.31
N#CCCCCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813530	0	31	-1.0	-52.90	294.54	2.43	-50.47
CC(=CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813531	0	34	-1.0	-54.59	310.47	2.79	-51.80
CC(=CC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813532	0	34	-1.0	-57.85	312.09	3.85	-54.00
CC(=CC1=CC=CN=C1)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813533	0	34	-1.0	-55.91	310.43	2.79	-53.12
CC(=CC1=CC=CO1)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813534	0	32	-1.0	-56.52	297.78	2.95	-53.57
C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CCCC#N)CC1	REAL250004813535	0	37	-1.0	-53.80	313.70	3.52	-50.28
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CCCC#N)C=CN1	REAL250004813536	0	35	-1.0	-61.47	314.39	2.41	-59.06
N#CCCCS(=O)(=O)[N-]C(=O)C=CC1CCCCCC1	REAL250004813537	0	41	-1.0	-54.54	339.42	4.68	-49.86
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCC1	REAL250004813538	0	35	-1.0	-55.18	311.47	3.92	-51.26
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004813539	0	36	-1.0	-54.53	303.98	3.63	-50.90
CC(CC(=O)[N-]S(=O)(=O)CCCC#N)N1C=CN=C1	REAL250004813540	0	34	-1.0	-48.28	308.25	3.26	-45.02
CCN1C=CC(CC(=O)[N-]S(=O)(=O)CCCC#N)=N1	REAL250004813541	0	34	-1.0	-62.52	314.26	1.98	-60.54
CSC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813542	0	31	-1.0	-61.67	299.02	1.79	-59.88
N#CCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2	REAL250004813543	0	30	-1.0	-55.92	277.47	0.35	-55.57
CSC1=CC=CC(C(=O)[N-]S(=O)(=O)CCCC#N)=N1	REAL250004813544	0	31	-1.0	-56.75	307.64	2.04	-54.71
CC(=O)NCC(C)(C)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813545	0	37	-1.0	-62.74	326.78	0.13	-62.61
N#CCCCS(=O)(=O)[N-]C(=O)C1CC1C1CCCC1	REAL250004813546	0	38	-1.0	-55.51	327.03	4.41	-51.10
CSCC1(CC(=O)[N-]S(=O)(=O)CCCC#N)CC1	REAL250004813547	0	35	-1.0	-51.94	323.72	3.50	-48.44
CCCC(C)(C)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813548	0	36	-1.0	-54.45	306.83	2.82	-51.63
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=C1	REAL250004814461	0	37	-1.0	-43.68	320.44	4.49	-39.19
CCC(C)(C)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814462	0	36	-1.0	-43.34	293.67	2.53	-40.81
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CCCCCC1	REAL250004814463	0	40	-1.0	-42.92	311.97	3.79	-39.13
COC(C)CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814464	0	34	-1.0	-43.58	291.83	1.38	-42.20
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C)CCOCC1	REAL250004814465	0	38	-1.0	-41.76	306.04	1.34	-40.42
CCCC(C)CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814466	0	39	-1.0	-41.33	316.97	3.59	-37.74
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814467	0	42	-1.0	-41.54	334.26	4.10	-37.44
CC1=CC=C(F)C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=C1	REAL250004814468	0	34	-1.0	-50.53	302.60	3.96	-46.57
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CCCOC1	REAL250004814469	0	35	-1.0	-41.22	292.20	1.00	-40.22
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CSC=N1	REAL250004814470	0	27	-1.0	-48.44	262.36	0.05	-48.39
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1CC2CCC1C2	REAL250004814471	0	41	-1.0	-43.45	323.86	4.36	-39.09
CCC=C(C)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814472	0	34	-1.0	-44.87	290.02	3.03	-41.84
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CCCN1C=CC=N1	REAL250004814473	0	37	-1.0	-48.80	322.92	2.60	-46.20
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)N=CO1	REAL250004814474	0	30	-1.0	-47.14	273.47	-1.52	-48.66
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C)CCCC1	REAL250004814475	0	37	-1.0	-43.95	301.41	3.22	-40.73
CN1C=CC=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C1=O	REAL250004814476	0	34	-1.0	-61.85	299.61	2.36	-59.49
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004814477	0	27	-1.0	-47.35	253.90	-2.34	-49.69
COC(=O)NCCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814478	0	35	-1.0	-44.95	310.64	-1.44	-46.39
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1=CCCCC1	REAL250004814479	0	38	-1.0	-42.88	314.91	4.04	-38.84
CC(C)(C)CCCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814480	0	42	-1.0	-42.02	337.24	4.07	-37.95
CCC(CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C(C)C	REAL250004814481	0	42	-1.0	-42.01	327.22	3.79	-38.22
COCC(C)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814482	0	34	-1.0	-40.38	292.40	0.60	-39.78
C=CCOCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814483	0	32	-1.0	-44.82	286.49	1.63	-43.19
CC1=CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=CC=C1F	REAL250004814484	0	34	-1.0	-41.81	303.33	3.93	-37.88
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814485	0	34	-1.0	-46.68	299.18	1.50	-45.18
CCN1C=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C=N1	REAL250004814486	0	34	-1.0	-45.77	302.58	1.79	-43.98
COC1=NC=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C=N1	REAL250004814487	0	33	-1.0	-39.67	298.65	-2.08	-41.75
CCCCOCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814488	0	37	-1.0	-44.41	316.58	2.64	-41.77
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1CCOCC1	REAL250004814489	0	38	-1.0	-41.18	309.93	1.67	-39.51
CSCC(C)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814490	0	34	-1.0	-40.20	302.16	2.63	-37.57
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C21	REAL250004814491	0	35	-1.0	-44.72	304.08	4.37	-40.35
CC1CCCC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C1	REAL250004814492	0	40	-1.0	-43.34	322.07	3.98	-39.36
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004814493	0	34	-1.0	-41.80	292.13	3.17	-38.63
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)N=CO1	REAL250004814494	0	36	-1.0	-48.17	313.38	-0.17	-48.34
CC(C)C(C)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814495	0	36	-1.0	-41.61	293.58	2.66	-38.95
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CCSCC1	REAL250004814496	0	35	-1.0	-40.51	300.58	3.12	-37.39
CC(C)N1C=CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=N1	REAL250004814497	0	37	-1.0	-52.46	320.50	2.26	-50.20
CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C(C)(C)C	REAL250004814498	0	39	-1.0	-40.62	305.48	2.98	-37.64
COC(C)(C)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814499	0	34	-1.0	-45.99	285.46	1.25	-44.74
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC2CCC1O2	REAL250004814500	0	36	-1.0	-40.17	292.43	1.13	-39.04
CCCC(C)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814501	0	36	-1.0	-42.50	299.19	2.89	-39.61
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)N=NN1C	REAL250004814502	0	33	-1.0	-48.45	291.67	-0.11	-48.56
CC(C)(C)CCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814503	0	39	-1.0	-42.11	315.74	3.29	-38.82
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004814504	0	32	-1.0	-42.58	274.55	2.60	-39.98
CCC1=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)N=CO1	REAL250004814505	0	33	-1.0	-47.59	293.37	-0.78	-48.37
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C=CC1CCCCC1	REAL250004814506	0	41	-1.0	-43.94	336.13	4.74	-39.20
CSCCCCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814507	0	37	-1.0	-41.16	326.74	3.62	-37.54
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1CCOC1	REAL250004814508	0	35	-1.0	-41.86	293.23	0.87	-40.99
CC1CCC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)CC1	REAL250004814509	0	40	-1.0	-43.05	315.54	3.79	-39.26
CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C1=CC=CO1	REAL250004814510	0	34	-1.0	-45.42	299.87	3.03	-42.39
CC1=CC(F)=CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=C1	REAL250004814511	0	34	-1.0	-43.43	304.46	3.97	-39.46
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004814512	0	34	-1.0	-42.37	286.92	2.90	-39.47
CCC(C)(C)CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814513	0	39	-1.0	-40.14	306.43	3.12	-37.02
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)O1	REAL250004814514	0	37	-1.0	-46.65	321.75	3.84	-42.81
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814515	0	33	-1.0	-43.19	287.85	2.08	-41.11
CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C1CCCC1	REAL250004814516	0	40	-1.0	-43.10	320.91	3.97	-39.13
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C(F)=C1	REAL250004814517	0	34	-1.0	-50.32	302.60	3.97	-46.35
CCC1(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)CC1	REAL250004814518	0	34	-1.0	-44.56	291.86	2.81	-41.75
CC1=CSC=C1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814519	0	31	-1.0	-44.69	284.70	2.73	-41.96
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)S1	REAL250004814520	0	29	-1.0	-39.30	289.45	2.74	-36.56
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)O1	REAL250004814521	0	34	-1.0	-47.25	298.87	2.61	-44.64
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CCC1CCC1	REAL250004814522	0	37	-1.0	-42.07	308.74	3.67	-38.40
C=CCOCCCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814523	0	38	-1.0	-43.53	328.94	2.21	-41.32
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004814524	0	30	-1.0	-44.17	266.77	0.70	-43.47
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CCC(F)(F)F	REAL250004814525	0	30	-1.0	-37.16	278.64	2.00	-35.16
CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C1CC1	REAL250004814526	0	34	-1.0	-41.93	289.51	2.94	-38.99
CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C1=CN(C)N=C1	REAL250004814527	0	37	-1.0	-46.89	320.79	2.16	-44.73
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CCC1=COC=C1	REAL250004814528	0	34	-1.0	-43.01	301.16	2.58	-40.43
CC(C)CC(C)(C)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814529	0	42	-1.0	-41.59	327.05	3.80	-37.79
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814530	0	33	-1.0	-48.52	288.52	1.95	-46.57
CCC1(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)CCC1	REAL250004814531	0	37	-1.0	-44.50	302.75	3.13	-41.37
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1C(C)(C)C1(C)C	REAL250004814532	0	40	-1.0	-43.13	321.23	4.43	-38.70
CCOCCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814533	0	34	-1.0	-40.26	294.54	0.87	-39.39
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CCC1CCOC1	REAL250004814534	0	38	-1.0	-41.59	315.71	1.65	-39.94
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CC(C#N)=CS1	REAL250004814535	0	29	-1.0	-42.57	288.77	2.55	-40.02
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C)CCC1	REAL250004814536	0	34	-1.0	-43.86	284.38	2.63	-41.23
C=CCCCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814537	0	34	-1.0	-41.73	294.82	2.95	-38.78
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N)O1	REAL250004814538	0	37	-1.0	-42.61	323.08	3.56	-39.05
COC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=N1	REAL250004814539	0	34	-1.0	-46.88	304.67	-0.15	-47.03
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)COC1CCOC1	REAL250004814540	0	36	-1.0	-47.67	309.05	0.51	-47.16
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC12CCCC2	REAL250004814541	0	38	-1.0	-44.89	314.81	4.05	-40.84
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC(F)(F)C1	REAL250004814542	0	31	-1.0	-38.10	278.98	2.29	-35.81
CCCC1(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)CC1	REAL250004814543	0	37	-1.0	-44.89	313.41	3.58	-41.31
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814544	0	42	-1.0	-44.34	325.54	3.48	-40.86
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004814545	0	32	-1.0	-45.58	277.06	2.75	-42.83
CN1C=CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=C1	REAL250004814546	0	32	-1.0	-51.10	285.82	2.76	-48.34
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004814547	0	32	-1.0	-45.40	278.19	2.82	-42.58
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1CCCCO1	REAL250004814548	0	38	-1.0	-45.67	313.14	2.68	-42.99
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C)CCCO1	REAL250004814549	0	35	-1.0	-45.22	293.74	1.00	-44.22
CCC1(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)COC1	REAL250004814550	0	35	-1.0	-43.74	294.22	0.74	-43.00
COCC(C)CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814551	0	37	-1.0	-42.62	310.18	1.28	-41.34
CC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814552	0	37	-1.0	-42.88	317.30	3.01	-39.87
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1=CC=CN=C1	REAL250004814553	0	33	-1.0	-43.11	293.86	2.04	-41.07
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814554	0	37	-1.0	-44.88	311.21	4.56	-40.32
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CCNC(=O)C1	REAL250004814555	0	35	-1.0	-42.84	298.10	-0.61	-43.45
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814556	0	33	-1.0	-43.27	287.89	2.04	-41.23
CCC1(C)CC1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814557	0	37	-1.0	-43.11	303.21	3.42	-39.69
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004814558	0	35	-1.0	-44.21	296.85	3.54	-40.67
CCC(CC)CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814559	0	39	-1.0	-41.92	309.60	3.34	-38.58
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CN=CC(F)=C1	REAL250004814560	0	30	-1.0	-39.96	278.04	1.52	-38.44
CCCC1(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)CCC1	REAL250004814561	0	40	-1.0	-44.95	323.63	3.93	-41.02
CCC(=CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N)CC	REAL250004814562	0	37	-1.0	-42.95	308.78	3.56	-39.39
CC1=CN=CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=C1	REAL250004814563	0	33	-1.0	-44.35	293.07	2.10	-42.25
CC1CCC(CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C1	REAL250004814564	0	40	-1.0	-42.17	322.34	4.06	-38.11
CC1CCC(=CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C1	REAL250004814565	0	38	-1.0	-44.57	314.32	4.04	-40.53
CC(C)C1(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)CC1	REAL250004814566	0	37	-1.0	-44.96	304.87	3.19	-41.77
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004814567	0	32	-1.0	-38.89	283.80	2.41	-36.48
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CCC1=NN=CN1	REAL250004814568	0	33	-1.0	-46.10	294.42	2.02	-44.08
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CCC1=NNC=N1	REAL250004814568	1	33	-1.0	-47.71	295.03	1.63	-46.08
CC1CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C1	REAL250004814569	0	34	-1.0	-43.28	286.74	2.77	-40.51
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=C1	REAL250004814570	0	34	-1.0	-47.83	302.08	2.63	-45.20
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814571	0	36	-1.0	-40.16	310.82	2.15	-38.01
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814572	0	38	-1.0	-41.41	323.21	4.35	-37.06
CSC=CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814573	0	29	-1.0	-43.09	274.67	1.75	-41.34
CCC1CCC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)O1	REAL250004814574	0	38	-1.0	-47.25	317.25	2.86	-44.39
CCC1(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)CCCC1	REAL250004814575	0	40	-1.0	-42.69	314.68	4.52	-38.17
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=C1F	REAL250004814576	0	34	-1.0	-51.32	301.50	3.92	-47.40
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814577	0	36	-1.0	-48.33	306.49	2.65	-45.68
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C(C1CC1)C1CC1	REAL250004814578	0	38	-1.0	-41.64	317.17	4.84	-36.80
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004814579	0	34	-1.0	-42.99	286.15	2.77	-40.22
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)N=C1	REAL250004814580	0	33	-1.0	-49.25	293.93	1.99	-47.26
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N)O1	REAL250004814581	0	34	-1.0	-45.30	301.71	2.76	-42.54
CCCC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C(C)C	REAL250004814582	0	42	-1.0	-42.04	330.34	4.51	-37.53
CC(C)N1C=CC=C1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814583	0	38	-1.0	-47.30	321.25	4.58	-42.72
COC1=NC=CC=C1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814584	0	34	-1.0	-49.98	301.66	1.03	-48.95
CCCC(CCC)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814585	0	42	-1.0	-41.91	336.76	4.92	-36.99
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1SCCS1	REAL250004814586	0	30	-1.0	-44.83	283.92	2.55	-42.28
COCC(C)(C)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814587	0	37	-1.0	-40.85	311.05	1.24	-39.61
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004814588	0	31	-1.0	-44.28	279.77	1.95	-42.33
CSC(C)CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814589	0	34	-1.0	-43.73	299.57	2.61	-41.12
COCCC1(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)CC1	REAL250004814590	0	38	-1.0	-43.91	325.58	1.87	-42.04
CCCN1C=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)N=N1	REAL250004814591	0	36	-1.0	-46.95	319.09	1.05	-45.90
CC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814592	0	34	-1.0	-40.27	299.07	3.92	-36.35
CCC(SC)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814593	0	34	-1.0	-40.70	300.90	2.71	-37.99
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)COC1(C)CCC1	REAL250004814594	0	38	-1.0	-45.95	316.20	2.85	-43.10
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CCCCO1	REAL250004814595	0	35	-1.0	-46.18	293.26	2.09	-44.09
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)CCC1	REAL250004814596	0	35	-1.0	-45.59	295.29	3.42	-42.17
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)O1	REAL250004814597	0	32	-1.0	-41.94	297.70	-2.00	-43.94
CCC(C)OCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814598	0	37	-1.0	-45.11	314.63	2.60	-42.51
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004814599	0	34	-1.0	-42.97	286.13	2.78	-40.19
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C12CCC(CC1)C2	REAL250004814600	0	38	-1.0	-45.24	307.54	3.62	-41.62
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CCCCS1	REAL250004814601	0	35	-1.0	-45.34	302.03	3.12	-42.22
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004814602	0	32	-1.0	-44.83	275.98	-0.05	-44.88
CC1CCCC1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814603	0	37	-1.0	-43.80	302.82	3.32	-40.48
COCCCOCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814604	0	38	-1.0	-46.06	328.76	0.93	-45.13
CC(C)(C)OCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814605	0	37	-1.0	-45.36	307.89	2.19	-43.17
COCCCC(C)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814606	0	40	-1.0	-41.86	332.86	1.96	-39.90
CC1=CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=CC(=O)N1	REAL250004814607	0	34	-1.0	-50.41	302.80	0.73	-49.68
CSC(C)CCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814608	0	37	-1.0	-43.13	321.49	3.38	-39.75
C#CCCCCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814609	0	35	-1.0	-41.81	309.29	3.68	-38.13
COCC1(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)CC1	REAL250004814610	0	35	-1.0	-46.32	300.09	2.05	-44.27
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C(C)=N1	REAL250004814611	0	35	-1.0	-39.65	304.86	1.79	-37.86
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)OC=N1	REAL250004814612	0	30	-1.0	-43.74	271.74	-1.59	-45.33
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)O1	REAL250004814613	0	33	-1.0	-44.49	293.73	-0.84	-45.33
CCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814614	0	37	-1.0	-46.85	320.67	2.22	-44.63
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C(C)(Cl)Cl	REAL250004814615	0	27	-1.0	-36.44	270.84	2.00	-34.44
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CCC1=CC=CN=C1	REAL250004814616	0	36	-1.0	-42.27	315.26	2.83	-39.44
COC(=O)N[C@@H](C)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814617	0	35	-1.0	-39.75	309.05	-1.17	-40.92
CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=C1CCCC1	REAL250004814618	0	38	-1.0	-45.55	311.86	4.18	-41.37
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CCC1=CC=NC=C1	REAL250004814619	0	36	-1.0	-41.39	315.30	2.86	-38.53
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004814620	0	36	-1.0	-45.12	314.60	2.84	-42.28
C#CCOCCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814621	0	33	-1.0	-41.09	300.33	1.42	-39.67
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814622	0	42	-1.0	-40.66	324.49	3.89	-36.77
CC1CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)CCO1	REAL250004814623	0	38	-1.0	-43.03	313.42	1.74	-41.29
CC1CCC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C1	REAL250004814624	0	37	-1.0	-43.19	303.70	3.34	-39.85
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CC=[N+]([O-])C=C1	REAL250004814625	0	31	-1.0	-43.10	284.06	1.84	-41.26
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004814626	0	29	-1.0	-39.57	266.56	1.26	-38.31
CCC(C)(CC)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814627	0	39	-1.0	-43.85	309.60	3.00	-40.85
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC12CCOC2	REAL250004814628	0	36	-1.0	-45.81	305.50	1.44	-44.37
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CCOCC1	REAL250004814629	0	33	-1.0	-44.59	283.72	1.01	-43.58
COC(=O)C1(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)CC1	REAL250004814630	0	34	-1.0	-42.12	302.08	2.55	-39.57
CC#CCCCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814631	0	35	-1.0	-44.31	309.63	3.86	-40.45
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C)CCOC1	REAL250004814632	0	35	-1.0	-40.60	292.48	0.63	-39.97
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004814633	0	35	-1.0	-43.17	292.67	3.26	-39.91
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CN1CCOCC1	REAL250004814634	0	37	-1.0	-41.88	305.50	-1.21	-43.09
COC1(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)CCC1	REAL250004814635	0	35	-1.0	-42.67	293.62	1.05	-41.62
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=COC(C(N)=O)=C1	REAL250004814636	0	32	-1.0	-48.77	297.54	-2.02	-50.79
CC(=O)NCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814637	0	31	-1.0	-40.70	277.39	-1.47	-42.17
CC1=NSC=C1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814638	0	30	-1.0	-39.20	278.74	1.37	-37.83
CCC1=CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=NN1C	REAL250004814639	0	37	-1.0	-53.11	321.87	2.11	-51.00
CN1CCOCC1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814640	0	37	-1.0	-42.34	305.69	-1.48	-43.82
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C)CCCOC1	REAL250004814641	0	38	-1.0	-45.42	307.24	1.49	-43.93
C#CCCCCCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814642	0	38	-1.0	-43.31	330.79	4.46	-38.85
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CCC(C)(C)C1	REAL250004814643	0	40	-1.0	-43.24	323.25	3.86	-39.38
CCCN1C=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C=N1	REAL250004814644	0	37	-1.0	-45.19	324.06	2.56	-42.63
COC(C)CCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814645	0	37	-1.0	-43.07	313.72	1.45	-41.62
C[C@H](C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C1=CC=CC=C1	REAL250004814646	0	37	-1.0	-43.61	315.97	4.33	-39.28
C[C@@H](C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C1=CC=CC=C1	REAL250004814647	0	37	-1.0	-43.62	315.94	4.33	-39.29
CCC(C)C(C)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814648	0	39	-1.0	-42.07	311.76	3.29	-38.78
CC(C)OCCCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814649	0	40	-1.0	-43.51	336.31	2.38	-41.13
CN1C(=O)CC[C@H]1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814650	0	35	-1.0	-44.58	303.37	1.19	-43.39
C=CCC1(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)CCC1	REAL250004814651	0	38	-1.0	-43.08	314.51	4.38	-38.70
COC1(CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N)CCC1	REAL250004814652	0	38	-1.0	-45.07	312.23	1.81	-43.26
CC1OCCCC1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814653	0	38	-1.0	-40.43	309.06	1.66	-38.77
C#CCCCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814654	0	32	-1.0	-43.36	287.79	2.90	-40.46
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004814655	0	36	-1.0	-45.12	314.60	2.84	-42.28
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1(C)CC1	REAL250004814656	0	34	-1.0	-41.71	289.95	2.84	-38.87
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CCC1=CC=NC=N1	REAL250004814657	0	35	-1.0	-42.98	309.58	2.65	-40.33
CCC(C)CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814658	0	36	-1.0	-41.38	295.47	2.83	-38.55
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C)CCCCC1	REAL250004814659	0	40	-1.0	-43.23	314.54	3.68	-39.55
CCN1C=C(CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C=N1	REAL250004814660	0	37	-1.0	-45.61	323.38	2.46	-43.15
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C=N1	REAL250004814661	0	37	-1.0	-45.76	321.21	2.32	-43.44
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C=CC1=CC=CN1	REAL250004814662	0	33	-1.0	-46.45	294.07	2.22	-44.23
CC(=O)N1CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C1	REAL250004814663	0	35	-1.0	-43.49	306.40	0.59	-42.90
CC1=CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=CO1	REAL250004814664	0	31	-1.0	-47.01	281.29	1.97	-45.04
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004814665	0	31	-1.0	-49.48	278.11	0.26	-49.22
CC(C)C1(C)CC1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814666	0	40	-1.0	-43.27	317.91	3.86	-39.41
CC1CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)CO1	REAL250004814667	0	35	-1.0	-40.14	294.38	0.95	-39.19
CC(C)C(F)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814668	0	33	-1.0	-40.16	281.49	2.20	-37.96
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814669	0	34	-1.0	-42.35	297.39	2.25	-40.10
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CCCCCC1	REAL250004814670	0	38	-1.0	-45.91	307.61	4.03	-41.88
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004814671	0	31	-1.0	-43.53	279.76	1.78	-41.75
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CCN1C=CN=N1	REAL250004814672	0	33	-1.0	-41.77	295.22	0.57	-41.20
COC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C(C)C	REAL250004814673	0	37	-1.0	-43.39	308.32	2.79	-40.60
CN1CCC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C1=O	REAL250004814674	0	35	-1.0	-49.70	301.01	0.79	-48.91
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CCCC1(C)C	REAL250004814675	0	40	-1.0	-43.77	317.71	3.69	-40.08
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C)CNC(=O)C1	REAL250004814676	0	35	-1.0	-39.51	299.43	-1.12	-40.63
CN1N=CC=C1CCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814677	0	37	-1.0	-41.17	320.68	2.16	-39.01
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(F)CCCC1	REAL250004814678	0	34	-1.0	-42.18	288.99	2.74	-39.44
CCC1=NC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=CO1	REAL250004814679	0	33	-1.0	-47.07	297.37	-0.85	-47.92
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1C=CCCC1	REAL250004814680	0	38	-1.0	-43.75	311.17	3.95	-39.80
CC(=O)CCCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814681	0	35	-1.0	-50.55	305.10	2.30	-48.25
CC1CCCC1CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814682	0	40	-1.0	-42.59	316.60	3.85	-38.74
CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C1=CC=CC=C1	REAL250004814683	0	37	-1.0	-43.62	315.95	4.32	-39.30
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004814684	0	29	-1.0	-43.80	267.49	1.13	-42.67
CC1=CC(C)=NC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=C1	REAL250004814685	0	36	-1.0	-50.37	315.59	2.61	-47.76
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CCC(F)C1	REAL250004814686	0	34	-1.0	-44.82	289.07	2.82	-42.00
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004814687	0	31	-1.0	-41.70	272.17	2.15	-39.55
CCOCC1(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)CC1	REAL250004814688	0	38	-1.0	-46.30	321.93	3.04	-43.26
CC1CC(C)C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)O1	REAL250004814689	0	38	-1.0	-47.18	310.56	3.00	-44.18
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814690	0	42	-1.0	-44.02	331.10	3.76	-40.26
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004814691	0	31	-1.0	-42.85	282.15	2.52	-40.33
CCCCC(C)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814692	0	39	-1.0	-42.49	320.68	3.67	-38.82
CN1N=NC=C1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814693	0	30	-1.0	-38.90	270.60	-0.01	-38.91
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CCCOCC1	REAL250004814694	0	38	-1.0	-43.30	304.79	1.62	-41.68
COC(C)(C)CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814695	0	37	-1.0	-44.54	301.55	1.94	-42.60
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=NC=CS1	REAL250004814696	0	27	-1.0	-45.00	263.09	0.19	-44.81
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C=C(C#N)O1	REAL250004814697	0	32	-1.0	-37.89	298.09	2.43	-35.46
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814698	0	34	-1.0	-34.65	291.49	2.25	-32.40
CCC(C)(OC)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814699	0	37	-1.0	-46.30	304.00	1.90	-44.40
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CCC(F)(F)C1	REAL250004814700	0	34	-1.0	-40.09	295.88	2.89	-37.20
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)[NH+](C)C	REAL250004814701	0	42	0.0	-34.84	321.09	3.19	-31.65
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)N(C)C	REAL250004814701	1	41	-1.0	-40.16	320.74	1.17	-38.99
CCC1=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C=CO1	REAL250004814702	0	34	-1.0	-45.72	298.87	2.67	-43.05
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1CCCOC1	REAL250004814703	0	38	-1.0	-43.45	309.85	1.68	-41.77
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CCC1=CN=CC=N1	REAL250004814704	0	35	-1.0	-43.73	309.39	0.98	-42.75
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C=CN1C	REAL250004814705	0	35	-1.0	-51.31	301.01	3.18	-48.13
CC1COCCC1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814706	0	38	-1.0	-42.53	308.85	1.49	-41.04
CC1=CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=NS1	REAL250004814707	0	30	-1.0	-47.36	283.58	1.40	-45.96
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C=CO1	REAL250004814708	0	37	-1.0	-46.42	318.87	3.30	-43.12
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=C1	REAL250004814709	0	36	-1.0	-44.14	314.55	2.85	-41.29
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=COC(C2CC2)=N1	REAL250004814710	0	34	-1.0	-47.46	307.35	-0.03	-47.49
CSC1(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)CCC1	REAL250004814711	0	35	-1.0	-42.04	307.51	3.26	-38.78
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)O1	REAL250004814712	0	33	-1.0	-41.36	304.78	1.80	-39.56
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CCOCC(F)F	REAL250004814713	0	34	-1.0	-42.88	307.55	1.19	-41.69
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004814714	0	30	-1.0	-41.01	273.17	1.87	-39.14
CC=C(CC)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814715	0	34	-1.0	-45.16	290.42	2.91	-42.25
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1OCCCO1	REAL250004814716	0	36	-1.0	-44.15	304.34	1.17	-42.98
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004814717	0	33	-1.0	-44.73	286.14	0.27	-44.46
COC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C1CC1	REAL250004814718	0	35	-1.0	-45.50	299.26	2.38	-43.12
CC1=CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=CC=N1	REAL250004814719	0	33	-1.0	-43.23	293.42	2.06	-41.17
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C(C)(C)C(F)F	REAL250004814720	0	33	-1.0	-39.34	289.06	2.22	-37.12
CN1N=CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=C1C#N	REAL250004814721	0	32	-1.0	-44.55	299.41	1.02	-43.53
COC1(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)CCCC1	REAL250004814722	0	38	-1.0	-43.17	308.64	1.65	-41.52
CN1C=CC(C=CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=C1	REAL250004814723	0	36	-1.0	-50.54	317.71	4.05	-46.49
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814724	0	40	-1.0	-45.45	324.75	2.71	-42.74
COC1=CN=CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=N1	REAL250004814725	0	33	-1.0	-42.37	299.51	-2.05	-44.42
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C[C@H]1CCOC1	REAL250004814726	0	35	-1.0	-42.06	293.72	0.94	-41.12
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=C(Cl)OC=C1	REAL250004814727	0	28	-1.0	-44.58	274.06	1.70	-42.88
CSC1(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)CC1	REAL250004814728	0	32	-1.0	-42.22	294.02	2.70	-39.52
CCC(C)CCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814729	0	39	-1.0	-41.89	317.81	3.55	-38.34
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=C2CCCC2=CO1	REAL250004814730	0	35	-1.0	-49.20	304.47	3.06	-46.14
CCC1OCCC1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814731	0	38	-1.0	-43.08	310.55	1.61	-41.47
CN1C(=O)CCC1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814732	0	35	-1.0	-43.26	298.57	0.81	-42.45
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC(C)(C)C1	REAL250004814733	0	37	-1.0	-42.96	300.82	3.11	-39.85
CC1=CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=CS1	REAL250004814734	0	31	-1.0	-46.31	289.67	2.92	-43.39
CC1=COC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=C1C	REAL250004814735	0	34	-1.0	-46.76	298.30	2.45	-44.31
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)COC(F)F	REAL250004814736	0	28	-1.0	-42.88	263.33	0.45	-42.43
COCC1(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)CCC1	REAL250004814737	0	38	-1.0	-46.02	315.55	2.26	-43.76
CCCC1=NC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=CO1	REAL250004814738	0	36	-1.0	-46.59	318.84	-0.07	-46.66
CN1N=CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=N1	REAL250004814739	0	30	-1.0	-45.15	275.39	-0.73	-45.88
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814740	0	34	-1.0	-47.52	303.23	2.57	-44.95
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)OC=C1	REAL250004814741	0	37	-1.0	-47.73	317.87	3.11	-44.62
CSCC(C)(C)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814742	0	37	-1.0	-40.66	319.22	3.09	-37.57
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C)CC=CCC1	REAL250004814743	0	38	-1.0	-42.52	309.39	3.62	-38.90
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C=CS1	REAL250004814744	0	31	-1.0	-44.77	285.95	2.85	-41.92
CN1N=CC(CCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=N1	REAL250004814745	0	36	-1.0	-43.79	317.29	0.79	-43.00
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1CCC2CC21	REAL250004814746	0	38	-1.0	-42.10	310.63	4.11	-37.99
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CCC1=CN=CN=C1	REAL250004814747	0	35	-1.0	-40.45	310.06	2.63	-37.82
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814748	0	34	-1.0	-43.86	292.31	3.06	-40.80
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004814749	0	28	-1.0	-41.62	262.53	1.78	-39.84
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C(C)(C)C1CCC1	REAL250004814750	0	40	-1.0	-44.07	318.07	3.73	-40.34
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CSC(F)F	REAL250004814751	0	28	-1.0	-41.26	275.23	1.67	-39.59
CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814752	0	40	-1.0	-43.90	333.06	4.38	-39.52
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814753	0	36	-1.0	-40.75	307.99	1.46	-39.29
CC(C)CCCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814754	0	39	-1.0	-41.91	321.08	3.67	-38.24
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CSC(C#N)=C1	REAL250004814755	0	29	-1.0	-42.04	288.44	2.63	-39.41
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=NSC=C1	REAL250004814756	0	27	-1.0	-46.91	261.63	0.58	-46.33
CCC1CCCC1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814757	0	40	-1.0	-44.24	322.92	4.03	-40.21
C#CCOC(C)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814758	0	33	-1.0	-47.07	299.57	2.31	-44.76
CCC(C)=CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814759	0	34	-1.0	-43.31	290.18	2.85	-40.46
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C=CC1CCOC1	REAL250004814760	0	36	-1.0	-43.24	308.73	1.51	-41.73
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=NN2CCCC2=C1	REAL250004814761	0	35	-1.0	-55.25	304.34	1.73	-53.52
CC1CCCC1(C)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814762	0	40	-1.0	-43.79	315.82	4.08	-39.71
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C=C(C#N)N1	REAL250004814763	0	33	-1.0	-42.49	302.13	1.84	-40.65
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=C2CCCN2N=C1	REAL250004814764	0	35	-1.0	-49.12	304.78	1.73	-47.39
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814765	0	34	-1.0	-42.31	288.20	2.44	-39.87
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C(C)(C)C(C)(F)F	REAL250004814766	0	36	-1.0	-48.83	302.48	2.62	-46.21
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004814767	0	32	-1.0	-43.26	294.13	2.97	-40.29
CN1C=CC(CCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=N1	REAL250004814768	0	37	-1.0	-47.29	323.24	2.32	-44.97
CC1=C(CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C=NN1C	REAL250004814769	0	37	-1.0	-45.95	320.34	2.06	-43.89
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004814770	0	35	-1.0	-44.10	303.21	3.87	-40.23
CCN1N=CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=N1	REAL250004814771	0	33	-1.0	-45.22	297.21	0.11	-45.11
CNC(=O)NCCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814772	0	36	-1.0	-49.51	314.67	-2.19	-51.70
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814773	0	37	-1.0	-42.99	308.60	3.14	-39.85
CCC1CC1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814774	0	34	-1.0	-42.93	286.85	3.01	-39.92
CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C(C)(F)F	REAL250004814775	0	33	-1.0	-47.34	287.12	2.26	-45.08
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814776	0	33	-1.0	-39.17	292.42	0.85	-38.32
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CCCC#N	REAL250004814777	0	31	-1.0	-45.47	281.36	2.12	-43.35
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=N1	REAL250004814778	0	36	-1.0	-45.58	315.81	0.65	-44.93
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C(F)=C1CCCC1	REAL250004814779	0	35	-1.0	-43.19	300.47	3.48	-39.71
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC2CCC1CC2	REAL250004814780	0	41	-1.0	-43.55	317.34	4.18	-39.37
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1(C#N)CC1	REAL250004814781	0	32	-1.0	-49.53	287.00	2.42	-47.11
CC1=CSC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=C1	REAL250004814782	0	31	-1.0	-45.25	289.46	2.83	-42.42
CCCC(OC)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814783	0	37	-1.0	-43.60	314.78	2.39	-41.21
CN1C=CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=N1	REAL250004814784	0	31	-1.0	-52.83	280.50	0.90	-51.93
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=C(C2CC2)OC=N1	REAL250004814785	0	34	-1.0	-49.17	303.67	0.01	-49.16
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=C(F)C=CS1	REAL250004814786	0	28	-1.0	-48.97	272.93	2.21	-46.76
COCC(C)C(C)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814787	0	40	-1.0	-42.83	326.31	1.75	-41.08
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814788	0	37	-1.0	-43.77	313.81	3.84	-39.93
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CN=CS1	REAL250004814789	0	27	-1.0	-43.63	262.79	0.29	-43.34
COC(C)(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C1CC1	REAL250004814790	0	38	-1.0	-41.79	308.22	1.66	-40.13
CC1=NC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=C(C)O1	REAL250004814791	0	33	-1.0	-47.64	293.87	-0.82	-48.46
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CCCC1CC1	REAL250004814792	0	37	-1.0	-41.89	313.62	3.95	-37.94
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CCC1=NC=CC=N1	REAL250004814793	0	35	-1.0	-46.99	310.39	1.82	-45.17
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)N=N1	REAL250004814794	0	36	-1.0	-47.21	316.36	0.82	-46.39
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC(C)(C)C1CC1	REAL250004814795	0	40	-1.0	-39.91	315.91	3.89	-36.02
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)O1	REAL250004814796	0	36	-1.0	-44.17	315.22	-0.08	-44.25
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=C(C2CC2)N=CO1	REAL250004814797	0	34	-1.0	-45.59	303.33	0.06	-45.53
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(F)CCCCC1	REAL250004814798	0	37	-1.0	-42.44	305.92	3.32	-39.12
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=N1	REAL250004814799	0	31	-1.0	-46.82	293.45	1.64	-45.18
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CCCSC1	REAL250004814800	0	35	-1.0	-40.60	300.98	3.12	-37.48
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=NN2CCOC2=C1	REAL250004814801	0	33	-1.0	-50.62	295.31	-1.15	-51.77
CC1CC1CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814802	0	34	-1.0	-42.40	291.33	3.05	-39.35
CN1C=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)N=N1	REAL250004814803	0	30	-1.0	-47.66	276.01	-0.57	-48.23
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CON=C1C1CC1	REAL250004814804	0	34	-1.0	-42.70	304.87	2.74	-39.96
CN1C=NC=C1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814805	0	31	-1.0	-45.74	275.76	2.75	-42.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2C)C=N1	REAL250004834461	0	33	-1.0	-51.67	295.20	2.75	-48.92
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CCCC2)C=N1	REAL250004834462	0	39	-1.0	-47.98	327.22	3.05	-44.93
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(F)=C2)C=N1	REAL250004834463	0	30	-1.0	-50.30	285.55	2.15	-48.15
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CS2)C=N1	REAL250004834464	0	27	-1.0	-50.77	270.34	1.00	-49.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C)C=N1	REAL250004834465	0	35	-1.0	-46.28	294.71	1.56	-44.72
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)C=NN1C	REAL250004834466	0	33	-1.0	-51.96	299.09	0.23	-51.73
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(C)=N2)C=N1	REAL250004834467	0	32	-1.0	-56.48	296.58	0.79	-55.69
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)=C1	REAL250004834468	0	33	-1.0	-53.20	300.54	2.75	-50.45
CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834469	0	30	-1.0	-50.06	276.09	0.02	-50.04
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834470	0	30	-1.0	-49.80	270.95	0.99	-48.81
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)C)C=N1	REAL250004834471	0	35	-1.0	-47.76	302.08	1.74	-46.02
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2)C=N1	REAL250004834472	0	30	-1.0	-51.39	283.54	-0.25	-51.64
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC=CCC2)C=N1	REAL250004834473	0	34	-1.0	-48.56	295.55	2.11	-46.45
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)=C(C)O1	REAL250004834474	0	33	-1.0	-51.72	301.80	1.59	-50.13
CC1=CC=C(S(=O)(=O)[N-]C(=O)CSCC#N)C=N1	REAL250004834475	0	28	-1.0	-50.64	285.43	0.74	-49.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CN2C)C=N1	REAL250004834476	0	31	-1.0	-52.56	283.23	1.91	-50.65
COC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834477	0	31	-1.0	-44.31	291.02	-3.23	-47.54
CSC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834478	0	30	-1.0	-49.67	283.13	0.69	-48.98
CCSCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834479	0	33	-1.0	-45.78	307.72	1.80	-43.98
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)O1	REAL250004834480	0	33	-1.0	-52.70	304.97	1.57	-51.13
CCC1=NNC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)=C1	REAL250004834481	0	33	-1.0	-46.27	303.67	-0.33	-46.60
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CCCO2)C=N1	REAL250004834482	0	37	-1.0	-49.63	319.43	0.77	-48.86
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COCCO2)C=N1	REAL250004834483	0	32	-1.0	-49.27	286.62	-0.93	-50.20
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)(F)F)C=N1	REAL250004834484	0	32	-1.0	-46.09	295.63	1.36	-44.73
COCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834485	0	33	-1.0	-49.17	296.69	-0.49	-49.66
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834486	0	33	-1.0	-50.72	296.32	0.71	-50.01
CCOCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834487	0	36	-1.0	-49.19	318.54	0.48	-48.71
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCOC(C)C)C=N1	REAL250004834488	0	36	-1.0	-46.16	317.32	0.46	-45.70
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834489	0	31	-1.0	-56.96	284.50	0.53	-56.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)COCC2CC2)C=N1	REAL250004834490	0	34	-1.0	-50.48	307.76	1.60	-48.88
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)C=C1	REAL250004834491	0	33	-1.0	-52.68	300.53	2.76	-49.92
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCCC2)C=N1	REAL250004834492	0	36	-1.0	-48.53	305.36	2.34	-46.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CSC=C2)C=N1	REAL250004834493	0	30	-1.0	-47.43	291.49	1.61	-45.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2C)C=N1	REAL250004834494	0	30	-1.0	-49.66	273.41	1.13	-48.53
CCCCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834495	0	41	-1.0	-47.52	339.04	3.78	-43.74
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834496	0	35	-1.0	-47.43	296.04	2.24	-45.19
CCCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834497	0	38	-1.0	-47.46	327.51	2.78	-44.68
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834498	0	33	-1.0	-54.79	302.31	-2.00	-56.79
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCCO2)C=N1	REAL250004834499	0	34	-1.0	-53.56	297.62	0.74	-52.82
CCOC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834500	0	34	-1.0	-47.61	307.59	0.37	-47.24
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2C)C=N1	REAL250004834501	0	31	-1.0	-43.93	285.53	0.73	-43.20
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834502	0	33	-1.0	-46.46	300.45	-1.81	-48.27
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)O1	REAL250004834503	0	30	-1.0	-52.91	283.49	0.79	-52.12
C=CCSCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834504	0	31	-1.0	-48.80	298.86	1.56	-47.24
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)OC=C1	REAL250004834505	0	30	-1.0	-52.58	279.44	0.66	-51.92
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)N1C	REAL250004834506	0	34	-1.0	-53.14	303.39	2.41	-50.73
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2=CC=CO2)C=N1	REAL250004834507	0	33	-1.0	-47.81	303.68	1.58	-46.23
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834508	0	32	-1.0	-47.05	300.23	0.82	-46.23
CC1=CC=C(S(=O)(=O)[N-]C(=O)COC2CCCC2)C=N1	REAL250004834509	0	37	-1.0	-50.67	321.02	2.08	-48.59
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834510	0	36	-1.0	-46.14	321.05	-1.00	-47.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCN2C=CC=N2)C=N1	REAL250004834511	0	33	-1.0	-47.50	303.92	0.64	-46.86
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834512	0	33	-1.0	-56.11	299.10	-0.26	-56.37
CC1=CC=C(S(=O)(=O)[N-]C(=O)CSC(C)C)C=N1	REAL250004834513	0	33	-1.0	-49.09	304.32	1.63	-47.46
CSCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834514	0	27	-1.0	-48.70	264.58	0.11	-48.59
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834515	0	32	-1.0	-48.33	280.19	0.98	-47.35
CSCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834516	0	30	-1.0	-45.66	286.25	0.91	-44.75
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C)C=N1	REAL250004834517	0	32	-1.0	-48.57	281.95	0.87	-47.70
CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834518	0	32	-1.0	-47.67	284.51	1.22	-46.45
CCCCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834519	0	41	-1.0	-47.44	349.01	3.56	-43.88
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC2)C=N1	REAL250004834520	0	30	-1.0	-48.02	272.46	1.22	-46.80
CCCSCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834521	0	33	-1.0	-48.55	307.54	1.80	-46.75
CC(=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1)C1CC1	REAL250004834522	0	34	-1.0	-49.90	299.09	2.43	-47.47
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=C2CCCC2)C=N1	REAL250004834523	0	34	-1.0	-51.47	296.95	2.28	-49.19
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834524	0	30	-1.0	-50.27	274.46	-0.24	-50.51
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)=C1	REAL250004834525	0	33	-1.0	-47.59	300.03	0.80	-46.79
CCOC(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834526	0	36	-1.0	-51.13	312.79	1.38	-49.75
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834527	0	36	-1.0	-49.54	314.03	2.53	-47.01
CC1=CC=C(S(=O)(=O)[N-]C(=O)CS(C)(=O)=O)C=N1	REAL250004834528	0	29	-1.0	-62.78	283.05	-3.28	-66.06
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)OCC2CC2)C=N1	REAL250004834529	0	37	-1.0	-50.99	327.75	2.32	-48.67
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834530	0	30	-1.0	-50.27	274.46	-0.24	-50.51
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C2CC2)C=N1	REAL250004834531	0	36	-1.0	-47.52	309.39	2.51	-45.01
CC1=CC=C(S(=O)(=O)[N-]C(=O)COC(C)C)C=N1	REAL250004834532	0	33	-1.0	-50.34	296.36	0.76	-49.58
C=CCCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834533	0	34	-1.0	-49.66	310.40	1.39	-48.27
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CNC(=O)C2)C=N1	REAL250004834534	0	31	-1.0	-45.12	282.04	-2.74	-47.86
CCCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834535	0	33	-1.0	-49.94	297.59	0.82	-49.12
COCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834536	0	36	-1.0	-47.27	318.19	0.29	-46.98
C=CCCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834537	0	37	-1.0	-50.19	330.63	2.07	-48.12
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)S1	REAL250004834538	0	29	-1.0	-49.83	287.25	-0.16	-49.99
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834539	0	33	-1.0	-50.55	291.13	0.44	-50.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=NN2C)C=N1	REAL250004834540	0	30	-1.0	-46.73	278.09	0.22	-46.51
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CN(C)N=C2)C=N1	REAL250004834541	0	33	-1.0	-51.06	304.34	0.45	-50.61
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834542	0	35	-1.0	-49.38	296.17	1.36	-48.02
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCCCC2)C=N1	REAL250004834543	0	39	-1.0	-48.98	314.45	2.63	-46.35
COC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834544	0	33	-1.0	-49.46	294.33	0.30	-49.16
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCOCC2)C=N1	REAL250004834545	0	37	-1.0	-48.00	308.51	0.22	-47.78
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834546	0	38	-1.0	-47.38	319.47	2.47	-44.91
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)CC(C)C)C=N1	REAL250004834547	0	41	-1.0	-47.52	336.62	2.97	-44.55
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCOC2)C=N1	REAL250004834548	0	34	-1.0	-46.86	294.67	-0.17	-47.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CSC=N2)C=N1	REAL250004834549	0	26	-1.0	-54.87	264.86	-1.13	-56.00
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834550	0	33	-1.0	-50.81	292.53	1.87	-48.94
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)N=CO1	REAL250004834551	0	29	-1.0	-53.61	274.39	-2.70	-56.31
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCCC2)C=N1	REAL250004834552	0	36	-1.0	-50.16	303.89	2.08	-48.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC=N2)C=N1	REAL250004834553	0	26	-1.0	-53.48	256.40	-3.52	-57.00
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CCCCC2)C=N1	REAL250004834554	0	37	-1.0	-48.99	317.41	2.88	-46.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC(C)(C)C)C=N1	REAL250004834555	0	41	-1.0	-47.90	339.75	2.91	-44.99
CCC(CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1)C(C)C	REAL250004834556	0	41	-1.0	-48.16	329.72	2.68	-45.48
COCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834557	0	33	-1.0	-45.91	294.90	-0.57	-46.48
C=CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834558	0	31	-1.0	-50.23	289.00	0.60	-49.63
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834559	0	33	-1.0	-52.06	301.69	0.35	-51.71
CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)C=N1	REAL250004834560	0	33	-1.0	-51.35	305.08	0.62	-50.73
CCCCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834561	0	36	-1.0	-49.81	319.09	1.60	-48.21
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCOCC2)C=N1	REAL250004834562	0	37	-1.0	-47.30	312.43	0.55	-46.75
CSCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834563	0	33	-1.0	-45.92	304.66	1.47	-44.45
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834564	0	30	-1.0	-47.29	275.83	1.00	-46.29
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC(C)C2)C=N1	REAL250004834565	0	39	-1.0	-49.70	318.00	2.65	-47.05
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CC2)C=N1	REAL250004834566	0	33	-1.0	-47.66	294.63	2.01	-45.65
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)C)C=N1	REAL250004834567	0	35	-1.0	-47.78	296.09	1.53	-46.25
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)(C)C)C=N1	REAL250004834568	0	38	-1.0	-47.06	307.98	1.90	-45.16
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834569	0	33	-1.0	-51.52	287.97	0.20	-51.32
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3CCC2O3)C=N1	REAL250004834570	0	35	-1.0	-46.42	295.15	0.01	-46.41
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834571	0	35	-1.0	-48.50	301.69	1.73	-46.77
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)N=NN1C	REAL250004834572	0	32	-1.0	-54.68	294.18	-1.26	-55.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)C)C=N1	REAL250004834573	0	38	-1.0	-48.01	318.25	2.13	-45.88
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC=CC2)C=N1	REAL250004834574	0	31	-1.0	-48.42	277.03	1.46	-46.96
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)N=CO1	REAL250004834575	0	32	-1.0	-53.96	295.88	-1.92	-55.88
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCOC2)C=N1	REAL250004834576	0	34	-1.0	-47.79	295.73	-0.28	-48.07
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(C)CC2)C=N1	REAL250004834577	0	39	-1.0	-49.72	318.00	2.67	-47.05
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C2=CC=CO2)C=N1	REAL250004834578	0	33	-1.0	-51.09	302.35	1.86	-49.23
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC2)C=N1	REAL250004834579	0	33	-1.0	-48.42	289.41	1.75	-46.67
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834580	0	38	-1.0	-46.51	308.94	2.05	-44.46
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834581	0	30	-1.0	-49.93	276.19	1.04	-48.89
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=CC=C2C)C=N1	REAL250004834582	0	32	-1.0	-49.17	290.37	0.97	-48.20
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C2CCCC2)C=N1	REAL250004834583	0	39	-1.0	-49.18	322.93	2.85	-46.33
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)CC1	REAL250004834584	0	33	-1.0	-50.89	294.36	1.65	-49.24
CC1=CSC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834585	0	30	-1.0	-50.74	287.19	1.62	-49.12
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)O1	REAL250004834586	0	33	-1.0	-53.57	301.38	1.47	-52.10
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CCC2)C=N1	REAL250004834587	0	36	-1.0	-47.88	311.25	2.52	-45.36
C=CCOCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834588	0	37	-1.0	-49.35	331.45	1.05	-48.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COCC2)C=N1	REAL250004834589	0	29	-1.0	-50.30	269.27	-0.46	-50.76
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(F)(F)F)C=N1	REAL250004834590	0	29	-1.0	-42.82	281.15	0.83	-41.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C2CC2)C=N1	REAL250004834591	0	33	-1.0	-48.84	291.37	1.77	-47.07
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2=COC=C2)C=N1	REAL250004834592	0	33	-1.0	-48.82	303.64	1.42	-47.40
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)CC(C)C)C=N1	REAL250004834593	0	41	-1.0	-49.73	328.45	2.59	-47.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2C)C=N1	REAL250004834594	0	32	-1.0	-55.19	291.01	0.86	-54.33
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)CCC1	REAL250004834595	0	36	-1.0	-51.05	305.25	1.97	-49.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C(C)(C)C2(C)C)C=N1	REAL250004834596	0	39	-1.0	-49.43	323.71	3.26	-46.17
CCOCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834597	0	33	-1.0	-45.82	297.04	-0.29	-46.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CCOC2)C=N1	REAL250004834598	0	37	-1.0	-49.06	316.95	0.47	-48.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC2)C=N1	REAL250004834599	0	33	-1.0	-50.04	286.75	1.51	-48.53
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834600	0	33	-1.0	-47.56	297.33	1.78	-45.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CCCC3)C=N1	REAL250004834601	0	37	-1.0	-50.54	314.53	2.98	-47.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(F)(F)C2)C=N1	REAL250004834602	0	30	-1.0	-43.64	281.50	1.13	-42.51
CCCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)CC1	REAL250004834603	0	36	-1.0	-51.24	315.90	2.42	-48.82
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834604	0	41	-1.0	-51.02	328.05	2.31	-48.71
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCCC2)C=N1	REAL250004834605	0	31	-1.0	-51.63	279.54	1.57	-50.06
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN(C)C=C2)C=N1	REAL250004834606	0	31	-1.0	-57.42	288.32	1.58	-55.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=C2CCC2)C=N1	REAL250004834607	0	31	-1.0	-51.50	280.69	1.68	-49.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCCCO2)C=N1	REAL250004834608	0	37	-1.0	-51.86	315.62	1.61	-50.25
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCCO2)C=N1	REAL250004834609	0	34	-1.0	-51.64	296.22	-0.16	-51.80
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)COC1	REAL250004834610	0	34	-1.0	-50.25	295.79	-0.40	-50.65
COCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834611	0	36	-1.0	-48.54	312.68	0.16	-48.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CC=CN=C2)C=N1	REAL250004834612	0	32	-1.0	-48.81	296.36	0.87	-47.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCNC(=O)C2)C=N1	REAL250004834613	0	34	-1.0	-48.80	300.51	-1.76	-50.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2C)C=N1	REAL250004834614	0	32	-1.0	-48.90	290.43	0.94	-47.96
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834615	0	36	-1.0	-49.41	305.68	2.33	-47.08
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834616	0	30	-1.0	-51.00	271.95	1.04	-49.96
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CCC3)C=N1	REAL250004834617	0	34	-1.0	-50.37	299.35	2.39	-47.98
CCC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834618	0	38	-1.0	-48.16	312.11	2.22	-45.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=CC(F)=C2)C=N1	REAL250004834619	0	29	-1.0	-44.96	280.52	0.35	-44.61
CCCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)CCC1	REAL250004834620	0	39	-1.0	-51.70	326.95	2.73	-48.97
CCC(=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1)CC	REAL250004834621	0	36	-1.0	-49.44	311.29	2.48	-46.96
CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)=C1	REAL250004834622	0	32	-1.0	-49.92	295.55	0.93	-48.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC(C)C2)C=N1	REAL250004834623	0	39	-1.0	-48.32	325.26	2.94	-45.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=C2CCC(C)C2)C=N1	REAL250004834624	0	37	-1.0	-50.79	316.81	2.93	-47.86
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C(C)C)CC2)C=N1	REAL250004834625	0	36	-1.0	-50.87	305.75	2.14	-48.73
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCSC2)C=N1	REAL250004834626	0	31	-1.0	-44.28	284.36	1.28	-43.00
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2=NN=CN2)C=N1	REAL250004834627	0	32	-1.0	-51.61	296.90	0.88	-50.73
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2=NNC=N2)C=N1	REAL250004834627	1	32	-1.0	-53.36	297.54	0.48	-52.88
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)C2)C=N1	REAL250004834628	0	33	-1.0	-49.01	287.98	1.56	-47.45
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC2)C=N1	REAL250004834629	0	30	-1.0	-49.72	271.72	1.14	-48.58
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)=C1	REAL250004834630	0	33	-1.0	-53.81	303.11	1.40	-52.41
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834631	0	37	-1.0	-47.50	322.55	3.31	-44.19
CSC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834632	0	28	-1.0	-48.95	277.17	0.59	-48.36
CCC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)O1	REAL250004834633	0	37	-1.0	-52.60	319.79	1.87	-50.73
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)CCCC1	REAL250004834634	0	39	-1.0	-49.13	316.66	3.28	-45.85
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C2CC2)C2CC2)C=N1	REAL250004834635	0	37	-1.0	-47.85	319.66	3.71	-44.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)C=N1	REAL250004834636	0	33	-1.0	-49.14	288.61	1.68	-47.46
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)N=C1	REAL250004834637	0	32	-1.0	-55.61	296.44	0.81	-54.80
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)O1	REAL250004834638	0	33	-1.0	-51.06	304.17	1.62	-49.44
CCCC(C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1)C(C)C	REAL250004834639	0	41	-1.0	-47.74	333.69	3.58	-44.16
CCCC(CCC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834640	0	41	-1.0	-47.86	339.04	3.77	-44.09
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834641	0	36	-1.0	-46.53	313.55	0.07	-46.46
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CC=CO2)C=N1	REAL250004834642	0	30	-1.0	-49.91	282.26	0.80	-49.11
CSC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834643	0	33	-1.0	-49.87	302.07	1.49	-48.38
COCCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)CC1	REAL250004834644	0	37	-1.0	-50.34	328.08	0.72	-49.62
CCC(SC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834645	0	33	-1.0	-49.88	301.39	1.62	-48.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)COC2(C)CCC2)C=N1	REAL250004834646	0	37	-1.0	-51.47	318.70	1.83	-49.64
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCCO2)C=N1	REAL250004834647	0	34	-1.0	-51.75	295.75	1.07	-50.68
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)CCC1	REAL250004834648	0	34	-1.0	-51.30	295.80	2.24	-49.06
CCC(C)OCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834649	0	36	-1.0	-50.66	317.13	1.56	-49.10
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2(C)C)C=N1	REAL250004834650	0	33	-1.0	-49.15	288.64	1.67	-47.48
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CCC(CC2)C3)C=N1	REAL250004834651	0	37	-1.0	-51.44	310.13	2.50	-48.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)COC2)C=N1	REAL250004834652	0	31	-1.0	-45.50	278.75	-1.19	-46.69
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC2C)C=N1	REAL250004834653	0	36	-1.0	-50.01	305.30	2.17	-47.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)COC(C)(C)C)C=N1	REAL250004834654	0	36	-1.0	-50.86	310.39	1.15	-49.71
C#CCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834655	0	34	-1.0	-47.68	311.79	2.52	-45.16
COCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)CC1	REAL250004834656	0	34	-1.0	-53.06	302.58	0.90	-52.16
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)OC=N1	REAL250004834657	0	29	-1.0	-49.54	274.26	-2.72	-52.26
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)O1	REAL250004834658	0	32	-1.0	-50.26	296.25	-1.98	-52.24
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(Cl)Cl)C=N1	REAL250004834659	0	26	-1.0	-42.10	273.34	0.83	-41.27
CC(C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1)=C1CCCC1	REAL250004834660	0	37	-1.0	-52.38	314.00	3.03	-49.35
C#CCOCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834661	0	32	-1.0	-46.66	302.83	0.26	-46.40
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834662	0	41	-1.0	-47.14	327.00	2.84	-44.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCOC(C)C2)C=N1	REAL250004834663	0	37	-1.0	-48.00	309.80	0.48	-47.52
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(C)C2)C=N1	REAL250004834664	0	36	-1.0	-49.21	306.10	2.18	-47.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=[N+]([O-])C=C2)C=N1	REAL250004834665	0	30	-1.0	-47.58	286.57	0.68	-46.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2)C=N1	REAL250004834666	0	28	-1.0	-44.56	269.04	0.09	-44.47
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834667	0	38	-1.0	-50.26	312.11	1.83	-48.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CCOC3)C=N1	REAL250004834668	0	35	-1.0	-52.31	307.99	0.28	-52.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCOCC2)C=N1	REAL250004834669	0	32	-1.0	-50.29	286.22	-0.13	-50.42
COC(=O)C1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)CC1	REAL250004834670	0	33	-1.0	-47.88	304.56	1.40	-46.48
CC#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834671	0	34	-1.0	-50.02	312.12	2.70	-47.32
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCOC2)C=N1	REAL250004834672	0	34	-1.0	-46.34	295.03	-0.53	-46.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C=CCCC2)C=N1	REAL250004834673	0	34	-1.0	-49.27	295.13	2.12	-47.15
CC1=CC=C(S(=O)(=O)[N-]C(=O)CN2CCOCC2)C=N1	REAL250004834674	0	36	-1.0	-47.78	307.99	-2.33	-50.11
COC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)CCC1	REAL250004834675	0	34	-1.0	-49.05	296.11	-0.09	-49.14
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834676	0	30	-1.0	-45.99	280.20	-2.64	-48.63
CC1=NSC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834677	0	29	-1.0	-44.57	281.25	0.24	-44.33
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COCCN2C)C=N1	REAL250004834678	0	36	-1.0	-48.16	308.18	-2.63	-50.79
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCCOC2)C=N1	REAL250004834679	0	37	-1.0	-52.30	309.76	0.36	-51.94
C#CCCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834680	0	37	-1.0	-49.22	333.29	3.30	-45.92
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(C)(C)C2)C=N1	REAL250004834681	0	39	-1.0	-49.34	325.73	2.72	-46.62
COC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834682	0	36	-1.0	-48.83	316.23	0.29	-48.54
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834683	0	38	-1.0	-48.35	314.26	2.16	-46.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)N2C)C=N1	REAL250004834684	0	34	-1.0	-48.69	301.04	-0.31	-49.00
C=CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)CCC1	REAL250004834685	0	37	-1.0	-49.91	318.85	2.61	-47.30
COC1(CC(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)CCC1	REAL250004834686	0	37	-1.0	-51.41	314.74	0.60	-50.81
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCOC2C)C=N1	REAL250004834687	0	37	-1.0	-46.42	311.56	0.54	-45.88
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834688	0	31	-1.0	-49.13	290.30	1.74	-47.39
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C)CC2)C=N1	REAL250004834689	0	33	-1.0	-47.86	292.43	1.72	-46.14
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834690	0	35	-1.0	-47.54	297.97	1.71	-45.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCCCC2)C=N1	REAL250004834691	0	39	-1.0	-50.09	317.04	2.56	-47.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=N1	REAL250004834692	0	30	-1.0	-49.67	273.40	1.14	-48.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2=CC=CN2)C=N1	REAL250004834693	0	32	-1.0	-52.42	296.58	1.07	-51.35
CC(=O)N1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)C1	REAL250004834694	0	34	-1.0	-49.11	309.02	-0.48	-49.59
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)=CO1	REAL250004834695	0	30	-1.0	-52.27	283.80	0.79	-51.48
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=NNC=C2)C=N1	REAL250004834696	0	30	-1.0	-55.52	280.57	-0.88	-56.40
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2(C)C(C)C)C=N1	REAL250004834697	0	39	-1.0	-49.39	317.52	2.59	-46.80
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COC(C)C2)C=N1	REAL250004834698	0	34	-1.0	-46.09	296.42	-0.23	-46.32
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)C(C)C)C=N1	REAL250004834699	0	32	-1.0	-45.67	284.00	1.08	-44.59
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834700	0	33	-1.0	-46.89	299.87	1.08	-45.81
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCCCCC2)C=N1	REAL250004834701	0	37	-1.0	-51.95	310.12	2.88	-49.07
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=COC=C2)C=N1	REAL250004834702	0	30	-1.0	-49.27	282.27	0.62	-48.65
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCN2C=CN=N2)C=N1	REAL250004834703	0	32	-1.0	-47.19	297.71	-0.58	-47.77
COC(C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1)C(C)C	REAL250004834704	0	36	-1.0	-50.26	307.93	1.50	-48.76
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCN(C)C2=O)C=N1	REAL250004834705	0	34	-1.0	-52.74	304.16	-0.44	-53.18
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC2(C)C)C=N1	REAL250004834706	0	39	-1.0	-50.40	320.22	2.57	-47.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CNC(=O)C2)C=N1	REAL250004834707	0	34	-1.0	-51.93	301.48	-2.21	-54.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CCCC2)C=N1	REAL250004834708	0	33	-1.0	-48.05	290.62	1.59	-46.46
CCC1=NC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)=CO1	REAL250004834709	0	32	-1.0	-53.31	299.88	-2.02	-55.33
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)C=N1	REAL250004834710	0	30	-1.0	-49.66	273.40	1.14	-48.52
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2C=CCCC2)C=N1	REAL250004834711	0	37	-1.0	-49.94	313.67	2.83	-47.11
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834712	0	34	-1.0	-56.50	307.72	1.14	-55.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCCC2C)C=N1	REAL250004834713	0	39	-1.0	-48.75	318.99	2.71	-46.04
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=NC=N2)C=N1	REAL250004834714	0	28	-1.0	-49.75	269.99	-0.03	-49.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(F)C2)C=N1	REAL250004834715	0	33	-1.0	-50.62	291.90	1.64	-48.98
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CCC2)C=N1	REAL250004834716	0	30	-1.0	-47.94	274.69	1.01	-46.93
CCOCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)CC1	REAL250004834717	0	37	-1.0	-53.17	324.44	1.86	-51.31
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2OC(C)CC2C)C=N1	REAL250004834718	0	37	-1.0	-50.56	309.91	1.99	-48.57
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834719	0	41	-1.0	-50.39	333.60	2.60	-47.79
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C(F)F)C=N1	REAL250004834720	0	30	-1.0	-51.14	286.49	1.41	-49.73
CCCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834721	0	38	-1.0	-48.35	323.19	2.51	-45.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=NN2C)C=N1	REAL250004834722	0	29	-1.0	-42.96	273.10	-1.19	-44.15
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCOCC2)C=N1	REAL250004834723	0	37	-1.0	-47.69	306.26	0.35	-47.34
COC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834724	0	36	-1.0	-50.89	304.06	0.96	-49.93
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NC=CS2)C=N1	REAL250004834725	0	26	-1.0	-51.12	265.59	-1.00	-52.12
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C#N)C=N1	REAL250004834726	0	33	-1.0	-40.36	294.02	1.17	-39.19
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834727	0	36	-1.0	-48.23	304.55	-0.07	-48.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C)C=N1	REAL250004834728	0	41	0.0	-39.34	322.50	2.28	-37.06
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C(C)C)N(C)C)C=N1	REAL250004834728	1	40	-1.0	-46.24	324.12	0.31	-45.93
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)C=CO1	REAL250004834729	0	33	-1.0	-51.77	301.35	1.55	-50.22
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCCOC2)C=N1	REAL250004834730	0	37	-1.0	-49.59	312.35	0.57	-49.02
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)C=CN1C	REAL250004834731	0	34	-1.0	-57.92	303.52	2.04	-55.88
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCOCC2C)C=N1	REAL250004834732	0	37	-1.0	-48.63	311.29	0.37	-48.26
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)=NS1	REAL250004834733	0	29	-1.0	-53.66	286.09	0.21	-53.45
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(F)F)C=N1	REAL250004834734	0	29	-1.0	-46.73	275.68	0.71	-46.02
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834735	0	33	-1.0	-51.29	292.92	1.73	-49.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2OCCO2)C=N1	REAL250004834736	0	32	-1.0	-50.55	288.65	-0.82	-51.37
COC(C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1)C1CC1	REAL250004834737	0	34	-1.0	-50.48	306.63	1.32	-49.16
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=NC(C)=C2)C=N1	REAL250004834738	0	32	-1.0	-48.57	295.90	0.91	-47.66
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C(F)F)C=N1	REAL250004834739	0	32	-1.0	-44.98	291.58	1.07	-43.91
COC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)CCCC1	REAL250004834740	0	37	-1.0	-49.61	311.13	0.49	-49.12
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCOC2)C=N1	REAL250004834741	0	34	-1.0	-48.12	296.02	-0.18	-48.30
CSC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)CC1	REAL250004834742	0	31	-1.0	-49.18	295.96	1.64	-47.54
CCC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834743	0	38	-1.0	-47.73	320.31	2.39	-45.34
CCC1OCCC1C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834744	0	37	-1.0	-49.21	313.04	0.47	-48.74
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(=O)N2C)C=N1	REAL250004834745	0	34	-1.0	-49.61	305.87	0.03	-49.58
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C2)C=N1	REAL250004834746	0	36	-1.0	-49.30	303.19	1.90	-47.40
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)=CS1	REAL250004834747	0	30	-1.0	-52.19	292.16	1.74	-50.45
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)=C1C	REAL250004834748	0	33	-1.0	-52.90	300.84	1.32	-51.58
CC1=CC=C(S(=O)(=O)[N-]C(=O)COC(F)F)C=N1	REAL250004834749	0	27	-1.0	-48.23	265.84	-0.58	-48.81
COCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)CCC1	REAL250004834750	0	37	-1.0	-53.01	318.56	1.14	-51.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN(C)N=C2)C=N1	REAL250004834751	0	29	-1.0	-50.73	277.88	-1.90	-52.63
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834752	0	33	-1.0	-53.55	305.73	1.40	-52.15
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC=CCC2)C=N1	REAL250004834753	0	37	-1.0	-48.96	311.90	2.47	-46.49
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)C=CS1	REAL250004834754	0	30	-1.0	-50.63	287.27	1.70	-48.93
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC3CC32)C=N1	REAL250004834755	0	37	-1.0	-48.26	313.13	2.99	-45.27
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834756	0	33	-1.0	-49.79	294.82	1.91	-47.88
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2(F)F)C=N1	REAL250004834757	0	27	-1.0	-47.24	265.01	0.62	-46.62
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C2CCC2)C=N1	REAL250004834758	0	39	-1.0	-50.30	320.56	2.57	-47.73
CC1=CC=C(S(=O)(=O)[N-]C(=O)CSC(F)F)C=N1	REAL250004834759	0	27	-1.0	-46.76	277.73	0.51	-46.25
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CC(C)C)C=N1	REAL250004834760	0	39	-1.0	-49.82	335.55	3.23	-46.59
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834761	0	35	-1.0	-49.91	308.99	0.29	-49.62
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC(C)C)C=N1	REAL250004834762	0	38	-1.0	-47.73	323.58	2.51	-45.22
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NSC=C2)C=N1	REAL250004834763	0	26	-1.0	-53.24	264.14	-0.60	-53.84
CCC1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834764	0	39	-1.0	-50.52	325.40	2.88	-47.64
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834765	0	32	-1.0	-52.53	302.10	1.26	-51.27
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834766	0	33	-1.0	-49.70	292.53	1.75	-47.95
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2CCOC2)C=N1	REAL250004834767	0	35	-1.0	-50.73	311.19	0.36	-50.37
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCCC2C)C=N1	REAL250004834768	0	39	-1.0	-50.21	318.32	2.92	-47.29
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834769	0	33	-1.0	-48.36	290.71	1.27	-47.09
CC1=CC=C(S(=O)(=O)[N-]C(=O)CSC2CC2)C=N1	REAL250004834770	0	31	-1.0	-48.85	296.61	1.83	-47.02
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)C=N1	REAL250004834771	0	34	-1.0	-50.09	305.70	2.71	-47.38
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)=N1	REAL250004834772	0	32	-1.0	-50.93	299.69	-1.06	-51.99
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834773	0	36	-1.0	-48.98	311.11	1.96	-47.02
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834774	0	33	-1.0	-49.24	289.32	1.91	-47.33
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)(F)F)C=N1	REAL250004834775	0	32	-1.0	-53.19	289.63	1.12	-52.07
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834776	0	32	-1.0	-42.97	294.92	-0.33	-43.30
C=CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835461	0	33	-1.0	-53.49	299.04	2.36	-51.13
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1CC12CCCC2	REAL250004835462	0	37	-1.0	-56.57	316.25	3.50	-53.07
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1CC(F)(F)C1	REAL250004835463	0	30	-1.0	-49.38	283.21	1.70	-47.68
CCCC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CC1	REAL250004835464	0	36	-1.0	-57.42	317.63	2.99	-54.43
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835465	0	41	-1.0	-57.02	329.76	2.89	-54.13
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1=CCCC1	REAL250004835466	0	31	-1.0	-57.70	281.27	2.16	-55.54
CN1C=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)=C1	REAL250004835467	0	31	-1.0	-63.53	290.04	2.18	-61.35
O=C(C=C1CCC1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835468	0	31	-1.0	-57.47	282.40	2.24	-55.23
O=C(CC1CCCCO1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835469	0	37	-1.0	-57.95	317.34	2.11	-55.84
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CCCO1	REAL250004835470	0	34	-1.0	-57.33	297.93	0.42	-56.91
CCC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)COC1	REAL250004835471	0	34	-1.0	-55.96	298.43	0.16	-55.80
COCC(C)CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835472	0	36	-1.0	-54.36	314.40	0.69	-53.67
O=C(CC1=CC=CN=C1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835473	0	32	-1.0	-54.44	298.07	1.45	-52.99
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1CCNC(=O)C1	REAL250004835474	0	34	-1.0	-54.44	302.24	-1.20	-55.64
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835475	0	32	-1.0	-55.08	292.13	1.45	-53.63
CCC1(C)CC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835476	0	36	-1.0	-55.35	307.41	2.83	-52.52
CC=C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835477	0	30	-1.0	-57.05	273.66	1.62	-55.43
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1CC12CCC2	REAL250004835478	0	34	-1.0	-56.36	301.06	2.96	-53.40
CCC(CC)CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835479	0	38	-1.0	-53.89	317.71	2.84	-51.05
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1=CN=CC(F)=C1	REAL250004835480	0	29	-1.0	-51.13	282.26	0.93	-50.20
CCCC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CCC1	REAL250004835481	0	39	-1.0	-57.61	328.46	3.32	-54.29
CCC(=CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1)CC	REAL250004835482	0	36	-1.0	-55.11	312.99	2.97	-52.14
CC1=CN=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)=C1	REAL250004835483	0	32	-1.0	-56.07	297.29	1.51	-54.56
CC1CCC(CC(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1	REAL250004835484	0	39	-1.0	-54.18	326.97	3.47	-50.71
CC1CCC(=CC(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1	REAL250004835485	0	37	-1.0	-56.76	318.54	3.45	-53.31
CC(C)C1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CC1	REAL250004835486	0	36	-1.0	-57.42	309.07	2.60	-54.82
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1CCSC1	REAL250004835487	0	31	-1.0	-50.02	286.08	1.84	-48.18
O=C(CCC1=NN=CN1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835488	0	32	-1.0	-57.11	298.63	1.44	-55.67
O=C(CCC1=NNC=N1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835488	1	32	-1.0	-59.26	299.25	1.05	-58.21
CC1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1	REAL250004835489	0	33	-1.0	-54.92	289.70	2.13	-52.79
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CC1	REAL250004835490	0	30	-1.0	-55.70	273.44	1.72	-53.98
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)=C1	REAL250004835491	0	33	-1.0	-59.81	304.81	1.98	-57.83
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835492	0	37	-1.0	-53.51	324.27	3.89	-49.62
CSC=CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835493	0	28	-1.0	-54.76	278.88	1.16	-53.60
CCC1CCC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)O1	REAL250004835494	0	37	-1.0	-59.42	321.51	2.32	-57.10
CCC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CCCC1	REAL250004835495	0	39	-1.0	-55.25	319.98	3.91	-51.34
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C(C1CC1)C1CC1	REAL250004835496	0	37	-1.0	-54.96	325.05	3.83	-51.13
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835497	0	33	-1.0	-55.09	290.36	2.19	-52.90
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)N=C1	REAL250004835498	0	32	-1.0	-61.55	298.15	1.40	-60.15
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)O1	REAL250004835499	0	33	-1.0	-57.00	305.91	2.19	-54.81
CCCC(C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1)C(C)C	REAL250004835500	0	41	-1.0	-54.31	334.92	3.92	-50.39
CCCC(CCC)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835501	0	41	-1.0	-53.81	340.75	4.35	-49.46
COCC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835502	0	36	-1.0	-52.42	315.26	0.65	-51.77
O=C(CC1=CC=CO1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835503	0	30	-1.0	-55.78	283.99	1.37	-54.41
CSC(C)CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835504	0	33	-1.0	-55.89	303.79	2.02	-53.87
COCCC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CC1	REAL250004835505	0	37	-1.0	-56.27	329.80	1.28	-54.99
CCC(SC)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835506	0	33	-1.0	-52.35	306.59	2.03	-50.32
CC1(OCC(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CCC1	REAL250004835507	0	37	-1.0	-57.71	320.42	2.27	-55.44
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1CCCCO1	REAL250004835508	0	34	-1.0	-58.05	297.47	1.52	-56.53
CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CCC1	REAL250004835509	0	34	-1.0	-57.15	297.53	2.78	-54.37
CCC(C)OCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835510	0	36	-1.0	-56.82	318.85	2.01	-54.81
CC1(C)CC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835511	0	33	-1.0	-55.03	290.35	2.19	-52.84
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C12CCC(CC1)C2	REAL250004835512	0	37	-1.0	-57.64	311.84	3.06	-54.58
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)COC1	REAL250004835513	0	31	-1.0	-51.36	280.47	-0.63	-51.99
CC1CCCC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835514	0	36	-1.0	-55.53	302.33	2.60	-52.93
CC(C)(C)OCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835515	0	36	-1.0	-57.06	312.11	1.60	-55.46
C#CCCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835516	0	34	-1.0	-53.40	313.51	3.09	-50.31
COCC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CC1	REAL250004835517	0	34	-1.0	-58.80	304.30	1.46	-57.34
CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)OC=N1	REAL250004835518	0	29	-1.0	-55.24	275.97	-2.17	-57.41
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)O1	REAL250004835519	0	32	-1.0	-55.95	297.96	-1.43	-57.38
CC(Cl)(Cl)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835520	0	26	-1.0	-47.32	275.06	1.41	-45.91
CC(C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1)=C1CCCC1	REAL250004835521	0	37	-1.0	-58.46	316.56	3.59	-54.87
C#CCOCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835522	0	32	-1.0	-52.34	304.54	0.83	-51.51
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835523	0	41	-1.0	-54.34	329.88	3.19	-51.15
CC1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CCO1	REAL250004835524	0	37	-1.0	-54.02	311.54	1.00	-53.02
CC1CCC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1	REAL250004835525	0	36	-1.0	-55.42	306.91	2.74	-52.68
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1=CC=[N+]([O-])C=C1	REAL250004835526	0	30	-1.0	-53.62	288.28	1.25	-52.37
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1=CN=CN=C1	REAL250004835527	0	28	-1.0	-50.64	270.77	0.67	-49.97
CCC(C)(CC)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835528	0	38	-1.0	-56.21	313.82	2.42	-53.79
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1CC12CCOC2	REAL250004835529	0	35	-1.0	-55.14	307.12	0.97	-54.17
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CC#CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835532	0	34	-1.0	-55.92	313.83	3.27	-52.65
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COC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CCC1	REAL250004835536	0	34	-1.0	-54.86	298.61	0.34	-54.52
CC(=O)NCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835537	0	30	-1.0	-51.49	281.60	-2.06	-53.55
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CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CCCOC1	REAL250004835540	0	37	-1.0	-57.81	311.46	0.89	-56.92
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COC(C)CCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835543	0	36	-1.0	-54.71	317.94	0.86	-53.85
CCC(C)C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835544	0	38	-1.0	-53.78	315.81	2.70	-51.08
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CCC(C)CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835551	0	35	-1.0	-53.31	299.68	2.24	-51.07
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CC(=O)N1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1	REAL250004835555	0	34	-1.0	-54.41	310.62	0.01	-54.40
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CC(C)C1(C)CC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835558	0	39	-1.0	-55.54	326.42	3.36	-52.18
CC1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CO1	REAL250004835559	0	34	-1.0	-54.89	298.40	0.36	-54.53
CC(C)C(F)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835560	0	32	-1.0	-51.40	285.71	1.61	-49.79
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COC(C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1)C(C)C	REAL250004835565	0	36	-1.0	-56.00	315.04	1.60	-54.40
CN1CCC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1=O	REAL250004835566	0	34	-1.0	-57.95	305.89	0.12	-57.83
CC1(C)CCCC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835567	0	39	-1.0	-56.25	321.95	3.10	-53.15
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CNC(=O)C1	REAL250004835568	0	34	-1.0	-51.92	303.65	-1.69	-53.61
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CCC1=NC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)=CO1	REAL250004835570	0	32	-1.0	-58.95	301.59	-1.43	-60.38
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CC(=O)CCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835573	0	34	-1.0	-62.73	309.43	1.71	-61.02
CC1CCCC1CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835574	0	39	-1.0	-54.82	327.31	3.45	-51.37
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CCCCC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835582	0	38	-1.0	-54.31	324.90	3.08	-51.23
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COC(C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1)C1CC1	REAL250004835598	0	34	-1.0	-55.79	306.03	1.92	-53.87
CC1=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)=CC=N1	REAL250004835599	0	32	-1.0	-54.85	297.63	1.48	-53.37
CC(C)(C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1)C(F)F	REAL250004835600	0	32	-1.0	-50.52	293.28	1.64	-48.88
COC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CCCC1	REAL250004835601	0	37	-1.0	-55.34	312.78	1.07	-54.27
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CSC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CC1	REAL250004835603	0	31	-1.0	-54.16	298.23	2.10	-52.06
CCC(C)CCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835604	0	38	-1.0	-53.58	322.03	2.96	-50.62
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CN1C(=O)CCC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835606	0	34	-1.0	-55.32	307.59	0.60	-54.72
CC1(C)CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1	REAL250004835607	0	36	-1.0	-55.41	310.25	2.64	-52.77
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CC1=COC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)=C1C	REAL250004835609	0	33	-1.0	-58.86	302.55	1.87	-56.99
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CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835613	0	33	-1.0	-59.95	307.15	1.98	-57.97
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CC=CCC1	REAL250004835614	0	37	-1.0	-55.56	312.07	3.02	-52.54
CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C=CS1	REAL250004835615	0	30	-1.0	-56.57	288.97	2.23	-54.34
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CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835617	0	33	-1.0	-55.90	296.53	2.47	-53.43
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CC(C)(C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1)C1CCC1	REAL250004835619	0	39	-1.0	-56.42	322.40	3.13	-53.29
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CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835621	0	39	-1.0	-56.02	335.45	3.77	-52.25
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835622	0	35	-1.0	-52.98	311.26	0.85	-52.13
CC(C)CCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835623	0	38	-1.0	-53.64	325.29	3.08	-50.56
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CCC1CCCC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835625	0	39	-1.0	-56.62	327.13	3.44	-53.18
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CC1CCCC1(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835629	0	39	-1.0	-56.36	320.04	3.48	-52.88
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CCC1CC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835635	0	33	-1.0	-55.87	296.53	2.47	-53.40
CC(C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1)C(C)(F)F	REAL250004835636	0	32	-1.0	-59.33	291.33	1.67	-57.66
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835637	0	32	-1.0	-49.64	296.63	0.26	-49.38
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CC1=CSC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)=C1	REAL250004835641	0	30	-1.0	-57.31	293.68	2.24	-55.07
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CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)(C)C)S1	REAL250004836514	0	35	-1.0	-54.57	325.17	4.50	-50.07
CC#CCS(=O)(=O)[N-]C(=O)CC1=C(CC)ON=C1CC	REAL250004836515	0	37	-1.0	-51.37	334.90	3.80	-47.57
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=C1F	REAL250004836516	0	29	-1.0	-49.92	287.81	3.63	-46.29
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C(F)=C1	REAL250004836517	0	29	-1.0	-47.85	288.66	3.64	-44.21
CC#CCS(=O)(=O)[N-]C(=O)CC1=C(F)C=CC=C1F	REAL250004836518	0	29	-1.0	-55.17	286.58	3.58	-51.59
CC#CCS(=O)(=O)[N-]C(=O)C1CC1CC1=CC=CC=C1	REAL250004836519	0	36	-1.0	-53.96	329.13	5.78	-48.18
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC=CC(F)=C1F	REAL250004836520	0	29	-1.0	-54.07	287.70	3.62	-50.45
CC#CCS(=O)(=O)[N-]C(=O)CCOC(C)CC(C)C	REAL250004836521	0	41	-1.0	-48.58	351.25	3.46	-45.12
CC#CCS(=O)(=O)[N-]C(=O)CC1CCCCO1	REAL250004836522	0	33	-1.0	-54.17	290.06	2.39	-51.78
CC#CCS(=O)(=O)[N-]C(=O)CCC(=O)N(CC)CC	REAL250004836523	0	38	-1.0	-51.30	335.09	2.73	-48.57
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(OC)=C1	REAL250004836524	0	30	-1.0	-50.07	289.26	2.30	-47.77
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(Cl)=C1	REAL250004836525	0	29	-1.0	-51.64	291.70	4.10	-47.54
CC#CCS(=O)(=O)[N-]C(=O)CCSC1=CC=CC=N1	REAL250004836526	0	32	-1.0	-54.65	314.22	3.20	-51.45
CC#CCS(=O)(=O)[N-]C(=O)C1=NN(C2CCCC2)C=C1	REAL250004836527	0	36	-1.0	-59.75	320.19	3.25	-56.50
CC#CCS(=O)(=O)[N-]C(=O)C1(CC(C)C)CCCC1	REAL250004836528	0	41	-1.0	-52.25	327.44	4.70	-47.55
CC#CCS(=O)(=O)[N-]C(=O)C(CCCCC)C(C)C	REAL250004836529	0	43	-1.0	-50.62	350.26	5.78	-44.84
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=NN1C1CCCC1	REAL250004836530	0	36	-1.0	-51.22	317.71	4.04	-47.18
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=NN1C(C)C	REAL250004836531	0	32	-1.0	-50.84	294.22	2.71	-48.13
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC=CN=C1	REAL250004836532	0	28	-1.0	-51.14	270.78	1.74	-49.40
CC#CCS(=O)(=O)[N-]C(=O)C1(CCOCC)CCC1	REAL250004836533	0	39	-1.0	-53.33	334.58	2.90	-50.43
CC#CCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)CC1	REAL250004836534	0	38	-1.0	-51.58	312.08	3.97	-47.61
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1CC	REAL250004836535	0	32	-1.0	-53.60	288.13	4.26	-49.34
CC#CCS(=O)(=O)[N-]C(=O)C1CCNC(=O)C1	REAL250004836536	0	30	-1.0	-50.68	275.02	-0.90	-51.58
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=NN1C(CC)CC	REAL250004836537	0	38	-1.0	-51.22	333.23	4.22	-47.00
CC#CCS(=O)(=O)[N-]C(=O)CCC1=NC(C)=NO1	REAL250004836538	0	30	-1.0	-47.29	288.92	-0.08	-47.37
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1C	REAL250004836539	0	28	-1.0	-51.73	264.82	1.75	-49.98
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=CC(OC(C)C)=C1	REAL250004836540	0	35	-1.0	-50.21	318.00	2.00	-48.21
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)OC)O1	REAL250004836541	0	29	-1.0	-49.28	292.95	1.67	-47.61
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(F)=C(C)C=C1F	REAL250004836542	0	29	-1.0	-54.15	284.80	3.71	-50.44
CC#CCS(=O)(=O)[N-]C(=O)C1=NN(C(CC)CC)C=C1	REAL250004836543	0	38	-1.0	-60.68	336.03	3.47	-57.21
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=NC(OC(C)C)=C1	REAL250004836544	0	35	-1.0	-52.92	322.92	1.51	-51.41
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)NC)=N1	REAL250004836545	0	32	-1.0	-52.67	308.29	-0.64	-53.31
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)C)=N1	REAL250004836546	0	34	-1.0	-58.43	309.52	2.88	-55.55
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)N(CCC)N=C1C	REAL250004836547	0	38	-1.0	-55.77	342.07	3.23	-52.54
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=CC(F)=C1	REAL250004836548	0	25	-1.0	-47.83	254.96	1.22	-46.61
CC#CCS(=O)(=O)[N-]C(=O)C1(CCC)CCC1	REAL250004836549	0	35	-1.0	-53.91	300.55	3.63	-50.28
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=CC(C)=C1	REAL250004836550	0	28	-1.0	-52.34	269.99	1.79	-50.55
CC#CCS(=O)(=O)[N-]C(=O)C(C)SC1=CC=CC=N1	REAL250004836551	0	32	-1.0	-54.31	309.38	3.36	-50.95
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C(C)=C1	REAL250004836552	0	29	-1.0	-50.32	288.99	4.04	-46.28
CC#CCS(=O)(=O)[N-]C(=O)CC1CCC(C)C1	REAL250004836553	0	35	-1.0	-50.52	299.26	3.77	-46.75
CC#CCS(=O)(=O)[N-]C(=O)C=C1CCC(C)C1	REAL250004836554	0	33	-1.0	-53.03	291.25	3.75	-49.28
CC#CCS(=O)(=O)[N-]C(=O)CNC(=O)C1=CC=CC=C1	REAL250004836555	0	33	-1.0	-49.38	310.30	1.34	-48.04
CC#CCS(=O)(=O)[N-]C(=O)CCC1=NN=CN1	REAL250004836556	0	28	-1.0	-53.55	271.34	1.73	-51.82
CC#CCS(=O)(=O)[N-]C(=O)CCC1=NNC=N1	REAL250004836556	1	28	-1.0	-55.51	271.96	1.34	-54.17
CC#CCS(=O)(=O)[N-]C(=O)CC1CCSCC1	REAL250004836557	0	33	-1.0	-48.64	295.65	3.45	-45.19
CC#CCS(=O)(=O)[N-]C(=O)CC(OCC)C(C)C	REAL250004836558	0	38	-1.0	-52.83	324.52	3.20	-49.63
CC#CCS(=O)(=O)[N-]C(=O)CN1C=C(C2CC2)N=N1	REAL250004836559	0	32	-1.0	-58.38	301.90	1.74	-56.64
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)O1	REAL250004836560	0	29	-1.0	-55.88	279.01	2.34	-53.54
CC#CCS(=O)(=O)[N-]C(=O)C(C)CC(=O)OC	REAL250004836561	0	31	-1.0	-47.92	287.73	1.85	-46.07
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)CC#CC	REAL250004836562	0	33	-1.0	-50.04	300.13	4.05	-45.99
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C2SC=CC2=C1	REAL250004836563	0	29	-1.0	-53.25	290.43	4.31	-48.94
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)S1	REAL250004836564	0	30	-1.0	-54.11	296.42	4.18	-49.93
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC(Cl)=C1	REAL250004836565	0	26	-1.0	-47.63	276.71	3.52	-44.11
CC#CCS(=O)(=O)[N-]C(=O)C1CCC(CC)O1	REAL250004836566	0	33	-1.0	-55.83	294.17	2.57	-53.26
CC#CCS(=O)(=O)[N-]C(=O)C1(CC)CCCC1	REAL250004836567	0	35	-1.0	-51.54	291.60	4.24	-47.30
CC#CCS(=O)(=O)[N-]C(=O)C1(CC(C)C)CCC1	REAL250004836568	0	38	-1.0	-51.73	310.89	4.26	-47.47
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1F	REAL250004836569	0	29	-1.0	-60.15	278.42	3.63	-56.52
CC#CCS(=O)(=O)[N-]C(=O)COC1=C(C)N(C)N=C1C	REAL250004836570	0	36	-1.0	-56.04	332.80	2.26	-53.78
CC#CCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1CC	REAL250004836571	0	31	-1.0	-56.87	283.41	2.35	-54.52
CC#CCS(=O)(=O)[N-]C(=O)C(C1CC1)C1CC1	REAL250004836572	0	33	-1.0	-50.21	294.10	4.55	-45.66
CC#CCS(=O)(=O)[N-]C(=O)C=CC1=CC=NN1CC	REAL250004836573	0	33	-1.0	-50.98	310.25	2.56	-48.42
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)N(CC(C)C)N=C1	REAL250004836574	0	38	-1.0	-53.79	336.01	3.53	-50.26
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=N1	REAL250004836575	0	28	-1.0	-57.56	270.85	1.69	-55.87
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)O1	REAL250004836576	0	29	-1.0	-53.25	278.61	2.48	-50.77
CC#CCS(=O)(=O)[N-]C(=O)CSCC(F)(F)F	REAL250004836577	0	26	-1.0	-50.07	279.38	2.30	-47.77
CC#CCS(=O)(=O)[N-]C(=O)C(CCC)C(C)C	REAL250004836578	0	37	-1.0	-50.82	307.27	4.21	-46.61
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(F)C(C)=C1	REAL250004836579	0	32	-1.0	-50.53	300.54	4.27	-46.26
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CN1C(C)C	REAL250004836580	0	33	-1.0	-56.07	298.17	4.28	-51.79
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CC=C1C	REAL250004836581	0	29	-1.0	-50.66	286.33	4.07	-46.59
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1OCC	REAL250004836582	0	32	-1.0	-59.20	300.44	1.66	-57.54
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1OC	REAL250004836583	0	29	-1.0	-58.78	278.58	0.75	-58.03
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(OCC)N=C1	REAL250004836584	0	32	-1.0	-49.45	302.52	0.60	-48.85
CC#CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C(C)C)CC1	REAL250004836585	0	41	-1.0	-51.24	334.01	4.81	-46.43
CC#CCS(=O)(=O)[N-]C(=O)CN(C)C(=O)C1CC1	REAL250004836586	0	33	-1.0	-59.29	304.26	2.12	-57.17
CC#CCS(=O)(=O)[N-]C(=O)C(CCC)CCC	REAL250004836587	0	37	-1.0	-50.51	313.68	4.62	-45.89
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1Cl	REAL250004836588	0	29	-1.0	-55.54	284.82	3.99	-51.55
CC#CCS(=O)(=O)[N-]C(=O)CC1(C)CCCCC1	REAL250004836589	0	38	-1.0	-49.44	303.73	3.96	-45.48
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)N=CN2C	REAL250004836590	0	32	-1.0	-63.45	301.88	4.27	-59.18
CC#CCS(=O)(=O)[N-]C(=O)C1SCCS1	REAL250004836591	0	25	-1.0	-53.08	260.84	2.25	-50.83
CC#CCS(=O)(=O)[N-]C(=O)C(C)C1CCOCC1	REAL250004836592	0	36	-1.0	-50.08	303.34	1.83	-48.25
CC#CCS(=O)(=O)[N-]C(=O)CN(C)CC1=CC=CC=C1	REAL250004836593	0	37	-1.0	-51.19	326.65	2.58	-48.61
C=CC(CC(=O)[N-]S(=O)(=O)CC#CC)C1=CC=CC=C1	REAL250004836594	0	36	-1.0	-49.50	325.27	5.31	-44.19
CC#CCS(=O)(=O)[N-]C(=O)C1=C(F)C=CC(C)=C1F	REAL250004836595	0	29	-1.0	-62.93	287.91	3.46	-59.47
CC#CCS(=O)(=O)[N-]C(=O)C1CSCCS1	REAL250004836596	0	28	-1.0	-50.93	279.66	2.59	-48.34
CC#CCS(=O)(=O)[N-]C(=O)C1(C(=O)OCC)CC1	REAL250004836597	0	32	-1.0	-50.39	300.87	3.19	-47.20
CC#CCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C(C)(C)C	REAL250004836598	0	38	-1.0	-52.48	327.13	2.92	-49.56
CC#CCS(=O)(=O)[N-]C(=O)CN(CC)C1=CC=CC=C1	REAL250004836599	0	37	-1.0	-52.42	328.57	4.70	-47.72
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=C2C=CC(C)=CN12	REAL250004836600	0	32	-1.0	-58.55	299.36	4.18	-54.37
CC#CCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C(F)F	REAL250004836601	0	29	-1.0	-59.99	287.82	1.43	-58.56
CC#CCS(=O)(=O)[N-]C(=O)C1(CCOC)CC1	REAL250004836602	0	33	-1.0	-52.45	302.51	1.58	-50.87
CC#CCS(=O)(=O)[N-]C(=O)C1=CN(CCC)N=N1	REAL250004836603	0	31	-1.0	-54.43	296.00	0.76	-53.67
CC#CCS(=O)(=O)[N-]C(=O)C1OCCC2=CC=CC=C21	REAL250004836604	0	34	-1.0	-56.44	302.78	4.40	-52.04
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1C	REAL250004836605	0	29	-1.0	-48.44	275.99	3.63	-44.81
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC(C)C)=N1	REAL250004836606	0	35	-1.0	-55.35	323.59	1.40	-53.95
CC#CCS(=O)(=O)[N-]C(=O)C1CCCC2=C1C=CS2	REAL250004836607	0	33	-1.0	-51.55	302.27	4.70	-46.85
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=C(C(C)C)S1	REAL250004836608	0	31	-1.0	-51.95	303.89	2.09	-49.86
CC#CCS(=O)(=O)[N-]C(=O)COC1(C)CCC1	REAL250004836609	0	33	-1.0	-54.16	293.12	2.57	-51.59
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)N(CCCC)N=C1	REAL250004836610	0	38	-1.0	-53.46	338.32	3.49	-49.97
CC#CCS(=O)(=O)[N-]C(=O)CCCC1=C(C)C=CS1	REAL250004836611	0	35	-1.0	-51.36	327.61	4.76	-46.60
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)O1	REAL250004836612	0	27	-1.0	-49.37	274.62	-2.30	-51.67
CC#CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC(C)=C2N1	REAL250004836613	0	33	-1.0	-53.24	308.05	3.32	-49.92
CC#CCS(=O)(=O)[N-]C(=O)C1CCN(C(=O)CC)C1	REAL250004836614	0	36	-1.0	-57.03	320.01	1.89	-55.14
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)N=C1	REAL250004836615	0	34	-1.0	-51.70	308.65	2.99	-48.71
CC#CCS(=O)(=O)[N-]C(=O)C1CC1C1=C(C)C=CS1	REAL250004836616	0	33	-1.0	-51.55	315.63	4.63	-46.92
CC#CCS(=O)(=O)[N-]C(=O)CC1CCC(C)(C)CC1	REAL250004836617	0	41	-1.0	-50.88	329.76	4.66	-46.22
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1C	REAL250004836618	0	29	-1.0	-48.64	286.31	4.08	-44.56
CC#CCS(=O)(=O)[N-]C(=O)CCC(C)C1=CC=CC=C1	REAL250004836619	0	38	-1.0	-51.56	333.12	5.46	-46.10
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OC(=O)N2	REAL250004836620	0	29	-1.0	-65.67	284.85	0.92	-64.75
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(N(C)C)C=C1F	REAL250004836621	0	34	-1.0	-60.56	310.30	3.41	-57.15
CC#CCS(=O)(=O)[N-]C(=O)CCCNC(=O)OCC	REAL250004836622	0	36	-1.0	-50.76	330.93	-0.01	-50.77
CC#CCS(=O)(=O)[N-]C(=O)CC1CCCCC1(C)C	REAL250004836623	0	41	-1.0	-51.32	322.50	4.39	-46.93
CC#CCS(=O)(=O)[N-]C(=O)CC1CSCCS1	REAL250004836624	0	31	-1.0	-51.39	298.35	3.36	-48.03
CC#CCS(=O)(=O)[N-]C(=O)C1=C2CCCCN2N=C1	REAL250004836625	0	33	-1.0	-55.64	297.01	2.24	-53.40
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)SC(C)=N1	REAL250004836626	0	28	-1.0	-56.98	278.26	1.23	-55.75
CC#CCS(=O)(=O)[N-]C(=O)C1=C(CC)N=CS1	REAL250004836627	0	28	-1.0	-51.42	278.21	1.29	-50.13
CC#CCS(=O)(=O)[N-]C(=O)C1CCOC(CCC)C1	REAL250004836628	0	39	-1.0	-50.91	326.54	2.90	-48.01
CC#CCS(=O)(=O)[N-]C(=O)CCCC1=CSC=C1	REAL250004836629	0	32	-1.0	-50.77	308.83	4.04	-46.73
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)=O)=C1	REAL250004836630	0	31	-1.0	-65.09	294.82	3.35	-61.74
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)C=C1	REAL250004836631	0	31	-1.0	-53.66	296.30	3.44	-50.22
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)CC)C=C1	REAL250004836632	0	34	-1.0	-55.23	316.61	4.23	-51.00
CC#CCS(=O)(=O)[N-]C(=O)CCCCCCC(C)=O	REAL250004836633	0	39	-1.0	-53.76	346.63	4.34	-49.42
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)C=C1F	REAL250004836634	0	31	-1.0	-55.69	300.82	3.49	-52.20
CC#CCS(=O)(=O)[N-]C(=O)C12CCC(CC1)C2	REAL250004836635	0	33	-1.0	-53.92	284.46	3.34	-50.58
CC#CCS(=O)(=O)[N-]C(=O)C=CC1=CN=CC=C1C	REAL250004836636	0	32	-1.0	-53.17	298.60	2.79	-50.38
CC#CCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250004836637	0	28	-1.0	-66.97	281.21	2.00	-64.97
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=C(C(=O)OC)C=N1	REAL250004836638	0	30	-1.0	-47.79	300.01	-0.20	-47.99
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=NC(C2CC2)=C1	REAL250004836639	0	32	-1.0	-51.99	298.50	3.20	-48.79
CC#CCS(=O)(=O)[N-]C(=O)[C@H](OC)C1=CC=CC=C1	REAL250004836640	0	33	-1.0	-55.28	308.09	3.58	-51.70
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C)=C1Cl	REAL250004836641	0	32	-1.0	-55.94	301.78	4.53	-51.41
CC#CCS(=O)(=O)[N-]C(=O)C1(CC2=CC=CC=C2)CC1	REAL250004836642	0	36	-1.0	-52.95	309.50	6.17	-46.78
CC#CCS(=O)(=O)[N-]C(=O)C1CCCCS1	REAL250004836643	0	30	-1.0	-53.71	278.95	2.83	-50.88
CC#CCS(=O)(=O)[N-]C(=O)[C@H](CC(C)C)NC(C)=O	REAL250004836644	0	38	-1.0	-47.92	323.75	0.94	-46.98
CC#CCS(=O)(=O)[N-]C(=O)CCCCC(C)CC	REAL250004836645	0	40	-1.0	-49.72	337.72	4.81	-44.91
CC#CCS(=O)(=O)[N-]C(=O)CN(C)C1CCSC1	REAL250004836646	0	35	-1.0	-49.02	310.45	1.27	-47.75
CC#CCS(=O)(=O)[N-]C(=O)C[N@H+](C)C1CCSC1	REAL250004836646	1	36	0.0	-44.86	310.86	3.46	-41.40
CC#CCS(=O)(=O)[N-]C(=O)C[N@@H+](C)C1CCSC1	REAL250004836646	1	36	0.0	-43.85	312.24	3.47	-40.38
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)ON=C1C	REAL250004836647	0	32	-1.0	-51.03	306.38	3.28	-47.75
CC#CCS(=O)(=O)[N-]C(=O)CC1=C(C)C=C(C)C=C1C	REAL250004836648	0	38	-1.0	-52.71	331.44	5.21	-47.50
CC#CCS(=O)(=O)[N-]C(=O)COCCCOC	REAL250004836649	0	33	-1.0	-54.26	305.68	0.63	-53.63
CC#CCS(=O)(=O)[N-]C(=O)C(CC)CCCCC	REAL250004836650	0	40	-1.0	-49.98	334.96	5.44	-44.54
CC#CCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=C(C)C=C1	REAL250004836651	0	38	-1.0	-50.96	335.13	5.46	-45.50
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=N1	REAL250004836652	0	25	-1.0	-54.62	266.28	1.47	-53.15
CC#CCS(=O)(=O)[N-]C(=O)C1CCC(=O)C(C)C1	REAL250004836653	0	34	-1.0	-50.40	297.07	2.64	-47.76
CC#CCS(=O)(=O)[N-]C(=O)C1=NN(C(F)F)C=C1	REAL250004836654	0	26	-1.0	-54.00	270.74	0.81	-53.19
C=CCCOCCCCC(=O)[N-]S(=O)(=O)CC#CC	REAL250004836655	0	39	-1.0	-49.67	348.77	3.49	-46.18
CC#CCS(=O)(=O)[N-]C(=O)C1=NN(C(C)CC)C(C)=C1	REAL250004836656	0	38	-1.0	-62.01	337.18	3.28	-58.73
CC#CCS(=O)(=O)[N-]C(=O)C(F)CC1=CC=CC=C1	REAL250004836657	0	32	-1.0	-50.15	303.83	4.35	-45.80
CC#CCS(=O)(=O)[N-]C(=O)C(C)CCCOC	REAL250004836658	0	35	-1.0	-50.09	309.77	1.67	-48.42
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)N2C=[NH+]C=C2C=C1	REAL250004836659	0	33	0.0	-64.09	303.84	4.99	-59.10
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)N2C=NC=C2C=C1	REAL250004836659	1	32	-1.0	-49.28	294.46	4.63	-44.65
CC#CCS(=O)(=O)[N-]C(=O)CSC1=NN=NN1C	REAL250004836660	0	28	-1.0	-47.38	289.16	0.12	-47.26
CC#CCS(=O)(=O)[N-]C(=O)CN1CCC2=CC=CC=C21	REAL250004836661	0	35	-1.0	-53.10	313.98	3.00	-50.10
CC#CCS(=O)(=O)[N-]C(=O)CN(C)C1=CC=CC=C1	REAL250004836662	0	34	-1.0	-52.40	306.75	3.77	-48.63
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=NC(SC)=C1	REAL250004836663	0	29	-1.0	-52.03	292.22	2.32	-49.71
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(CC)C(CC)=C1	REAL250004836664	0	38	-1.0	-56.19	330.48	5.49	-50.70
CC#CCS(=O)(=O)[N-]C(=O)CCC1=CC(C)=CC(C)=C1	REAL250004836665	0	38	-1.0	-50.92	340.16	5.65	-45.27
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)N=C1OC	REAL250004836666	0	32	-1.0	-59.04	300.18	1.36	-57.68
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(=O)NC(C)=C1	REAL250004836667	0	29	-1.0	-58.73	279.72	0.43	-58.30
CC#CCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=CN=C1	REAL250004836668	0	34	-1.0	-51.15	303.66	2.65	-48.50
CC#CCS(=O)(=O)[N-]C(=O)CC(CCC)CCC	REAL250004836669	0	40	-1.0	-50.71	329.48	4.58	-46.13
CC#CCS(=O)(=O)[N-]C(=O)CCCC(F)(F)F	REAL250004836670	0	28	-1.0	-50.15	277.06	2.47	-47.68
CC#CCS(=O)(=O)[N-]C(=O)C=C(CCC)CCC	REAL250004836671	0	38	-1.0	-51.61	328.70	4.82	-46.79
CC#CCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CN=C2C=C1	REAL250004836672	0	30	-1.0	-57.04	289.61	1.38	-55.66
CC#CCS(=O)(=O)[N-]C(=O)C1CCC(=O)CC1C	REAL250004836673	0	34	-1.0	-51.79	299.75	2.69	-49.10
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C2N=S=NC2=C1	REAL250004836674	0	27	-1.0	-51.90	277.69	1.29	-50.61
CC#CCS(=O)(=O)[N-]C(=O)C=C1CCSCC1	REAL250004836675	0	31	-1.0	-49.56	286.81	3.21	-46.35
CC#CCS(=O)(=O)[N-]C(=O)CCC(C)SC	REAL250004836676	0	32	-1.0	-51.27	298.41	3.09	-48.18
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(OC)C(C)=C1	REAL250004836677	0	36	-1.0	-53.83	327.07	3.84	-49.99
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C)NC1=O	REAL250004836678	0	32	-1.0	-68.60	293.97	1.41	-67.19
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1C	REAL250004836679	0	30	-1.0	-47.39	281.78	1.49	-45.90
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C)O1	REAL250004836680	0	28	-1.0	-52.23	270.65	-1.14	-53.37
CC#CCS(=O)(=O)[N-]C(=O)CN1N=CN(C)C1=O	REAL250004836681	0	29	-1.0	-64.00	284.55	1.99	-62.01
CC#CCS(=O)(=O)[N-]C(=O)CC1=C(C)C=CC=C1C	REAL250004836682	0	35	-1.0	-52.18	310.04	4.56	-47.62
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1CC#N	REAL250004836683	0	33	-1.0	-51.87	321.49	3.17	-48.70
C=CCOC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CC#CC	REAL250004836684	0	33	-1.0	-64.96	311.67	2.94	-62.02
CC#CCS(=O)(=O)[N-]C(=O)CCCCCOCC	REAL250004837461	0	38	-1.0	-51.65	335.96	2.91	-48.74
CC#CCS(=O)(=O)[N-]C(=O)C1=NC=C2CCCCN21	REAL250004837462	0	33	-1.0	-58.35	295.98	2.85	-55.50
CC#CCS(=O)(=O)[N-]C(=O)C1=CN(CC)N=C1C1CC1	REAL250004837463	0	36	-1.0	-56.97	329.14	3.64	-53.33
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(COC)C(F)=C1	REAL250004837464	0	33	-1.0	-51.46	312.31	2.89	-48.57
CC#CCS(=O)(=O)[N-]C(=O)C1CCC12CCOCC2	REAL250004837465	0	37	-1.0	-50.02	301.30	2.42	-47.60
CC#CCS(=O)(=O)[N-]C(=O)C1=CN2C=CN=C2N=C1	REAL250004837466	0	28	-1.0	-48.66	275.10	4.06	-44.60
CC#CCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2C=C1	REAL250004837467	0	31	-1.0	-60.99	294.66	3.32	-57.67
CC#CCS(=O)(=O)[N-]C(=O)C(OCC)C1CCCC1	REAL250004837468	0	39	-1.0	-53.52	333.39	4.47	-49.05
CC#CCS(=O)(=O)[N-]C(=O)C1CC1C1CC1C	REAL250004837469	0	33	-1.0	-52.99	295.55	4.03	-48.96
CC#CCS(=O)(=O)[N-]C(=O)C1=CON=C1C1CCCC1	REAL250004837470	0	35	-1.0	-50.87	314.57	3.43	-47.44
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)N(CC)N=C1	REAL250004837471	0	32	-1.0	-54.22	295.31	1.95	-52.27
CC#CCS(=O)(=O)[N-]C(=O)C1=CN(CC2CC2)N=C1	REAL250004837472	0	33	-1.0	-53.37	310.78	3.07	-50.30
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)N(CCC#N)N=C1	REAL250004837473	0	33	-1.0	-54.19	316.19	2.44	-51.75
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=C2C=CNC2=C1	REAL250004837474	0	29	-1.0	-56.63	279.54	1.07	-55.56
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC=C(CC)C=N1	REAL250004837475	0	34	-1.0	-56.99	312.32	3.31	-53.68
CC#CCS(=O)(=O)[N-]C(=O)[C@@H]1OC[C@@H]2CCC[C@@H]21	REAL250004837476	0	34	-1.0	-57.06	291.65	2.50	-54.56
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=C(CC2CC2)S1	REAL250004837477	0	32	-1.0	-51.57	314.72	3.05	-48.52
CC#CCS(=O)(=O)[N-]C(=O)C1=NC=CN=C1SC	REAL250004837478	0	28	-1.0	-56.58	282.65	0.37	-56.21
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)O1	REAL250004837479	0	29	-1.0	-53.77	283.94	0.39	-53.38
CC#CCS(=O)(=O)[N-]C(=O)CC1=CN=C(C)O1	REAL250004837480	0	28	-1.0	-53.21	273.36	-0.88	-54.09
CC#CCS(=O)(=O)[N-]C(=O)CC1CCN(C)C1=O	REAL250004837481	0	33	-1.0	-66.06	295.32	2.38	-63.68
CC#CCS(=O)(=O)[N-]C(=O)C1(C)CCCC1CC	REAL250004837482	0	38	-1.0	-53.95	312.26	4.08	-49.87
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)SC=N1	REAL250004837483	0	29	-1.0	-58.75	286.46	2.00	-56.75
CC#CCS(=O)(=O)[N-]C(=O)CC1=C(C)C=C(C)S1	REAL250004837484	0	32	-1.0	-51.74	306.45	3.99	-47.75
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=N1	REAL250004837485	0	28	-1.0	-53.95	275.80	1.99	-51.96
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)N(CC)N=C1	REAL250004837486	0	36	-1.0	-54.61	323.54	3.35	-51.26
CC#CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1F	REAL250004837487	0	30	-1.0	-56.62	291.39	4.08	-52.54
CC#CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)C=C1	REAL250004837488	0	30	-1.0	-50.75	292.28	4.10	-46.65
CC#CCS(=O)(=O)[N-]C(=O)CN1C=CC(C(=O)OC)=N1	REAL250004837489	0	32	-1.0	-57.47	312.20	1.63	-55.84
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=C(C(C)C)N=C1C	REAL250004837490	0	36	-1.0	-47.29	323.26	2.70	-44.59
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CN2N=CC=C12	REAL250004837491	0	29	-1.0	-55.81	278.65	3.01	-52.80
CC#CCS(=O)(=O)[N-]C(=O)C1CCC2=NN=CN2CC1	REAL250004837492	0	35	-1.0	-55.74	307.08	4.43	-51.31
CC#CCS(=O)(=O)[N-]C(=O)CC1CCNC1=O	REAL250004837493	0	30	-1.0	-64.89	274.93	0.02	-64.87
CC#CCS(=O)(=O)[N-]C(=O)C1CNC(=O)N1C	REAL250004837494	0	29	-1.0	-52.36	271.86	-1.67	-54.03
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C(F)(F)F)N=CO1	REAL250004837495	0	25	-1.0	-51.05	266.56	-1.44	-52.49
CC#CCS(=O)(=O)[N-]C(=O)C1(C2=CC(C)=NO2)CC1	REAL250004837496	0	32	-1.0	-49.04	299.68	3.49	-45.55
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(=O)N(C)C=N1	REAL250004837497	0	28	-1.0	-60.94	274.68	1.33	-59.61
CC#CCS(=O)(=O)[N-]C(=O)C1CN(C)CC(C)O1	REAL250004837498	0	35	-1.0	-54.10	307.53	-0.07	-54.17
CC#CCS(=O)(=O)[N-]C(=O)C12CCC[NH+](CCC1)C2	REAL250004837499	0	39	0.0	-60.26	310.59	3.42	-56.84
CC#CCS(=O)(=O)[N-]C(=O)C1C2(CC2)C12CC2	REAL250004837500	0	31	-1.0	-54.08	291.39	4.28	-49.80
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C(F)F)C=CS1	REAL250004837501	0	26	-1.0	-59.48	272.52	2.75	-56.73
CC#CCS(=O)(=O)[N-]C(=O)CC1CCC(C)(C)CO1	REAL250004837502	0	39	-1.0	-54.00	326.85	3.49	-50.51
CC#CCS(=O)(=O)[N-]C(=O)CC(C)(C)CC(F)F	REAL250004837503	0	34	-1.0	-48.39	293.69	3.05	-45.34
CC#CCS(=O)(=O)[N-]C(=O)C1CCC=CCC1	REAL250004837504	0	33	-1.0	-50.87	284.13	3.58	-47.29
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)N(CC)C=C1	REAL250004837505	0	33	-1.0	-59.81	299.55	3.78	-56.03
CC#CCS(=O)(=O)[N-]C(=O)CN1N=CC2=CC=CN=C21	REAL250004837506	0	31	-1.0	-62.68	299.53	2.32	-60.36
CC#CCS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)N1C(C)C	REAL250004837507	0	36	-1.0	-49.94	310.60	1.95	-47.99
CC#CCS(=O)(=O)[N-]C(=O)C1(C)CC(F)(F)C1	REAL250004837508	0	29	-1.0	-53.17	272.67	2.50	-50.67
CC#CCS(=O)(=O)[N-]C(=O)C1(OC(C)C)CCC1	REAL250004837509	0	36	-1.0	-51.26	310.65	2.57	-48.69
CC#CCS(=O)(=O)[N-]C(=O)[C@]1(C)CCC(=O)N1	REAL250004837510	0	30	-1.0	-49.72	277.13	-0.94	-50.66
CC#CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C(=O)OC	REAL250004837511	0	32	-1.0	-60.44	292.73	2.32	-58.12
CC#CCS(=O)(=O)[N-]C(=O)C=CC1=CSC=C1	REAL250004837512	0	27	-1.0	-53.02	275.98	3.00	-50.02
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)C=N1	REAL250004837513	0	28	-1.0	-53.77	286.15	2.40	-51.37
CC#CCS(=O)(=O)[N-]C(=O)CC1=CSC(C2CC2)=N1	REAL250004837514	0	32	-1.0	-54.46	312.44	2.70	-51.76
CC#CCS(=O)(=O)[N-]C(=O)C1=COC(C(C)(C)C)=N1	REAL250004837515	0	34	-1.0	-55.11	314.57	0.01	-55.10
CC#CCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1CC1	REAL250004837516	0	33	-1.0	-50.76	300.44	4.34	-46.42
CC#CCS(=O)(=O)[N-]C(=O)CCC1CC(C)(C)CO1	REAL250004837517	0	39	-1.0	-51.62	334.33	2.75	-48.87
CC#CCS(=O)(=O)[N-]C(=O)CC(C)(C)CC(F)(F)F	REAL250004837518	0	34	-1.0	-48.62	297.46	3.12	-45.50
CC#CCS(=O)(=O)[N-]C(=O)C12CC(C(C)(C)C)(C1)C2	REAL250004837519	0	39	-1.0	-53.03	336.85	4.91	-48.12
CC#CCS(=O)(=O)[N-]C(=O)CC1CCC2(CCC2)CO1	REAL250004837520	0	40	-1.0	-54.25	335.85	4.14	-50.11
CC#CCS(=O)(=O)[N-]C(=O)C1CC2CCC(C1)S2	REAL250004837521	0	34	-1.0	-43.69	274.26	3.19	-40.50
CC#CCS(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1C1CC1	REAL250004837522	0	34	-1.0	-50.78	300.84	2.38	-48.40
CC#CCS(=O)(=O)[N-]C(=O)C1=CSC=C1C(F)F	REAL250004837523	0	26	-1.0	-61.78	272.56	2.69	-59.09
CC#CCS(=O)(=O)[N-]C(=O)C1=NN(CC(C)C)C=C1	REAL250004837524	0	35	-1.0	-60.79	315.90	3.03	-57.76
CC#CCS(=O)(=O)[N-]C(=O)CCCCC1=CC=CC=C1	REAL250004837525	0	38	-1.0	-50.45	340.34	5.89	-44.56
CC#CCS(=O)(=O)[N-]C(=O)CC1CC(C)(C)CO1	REAL250004837526	0	36	-1.0	-55.53	312.68	2.64	-52.89
CC#CCS(=O)(=O)[N-]C(=O)C1CCCC(=O)N1C	REAL250004837527	0	33	-1.0	-52.22	291.85	1.04	-51.18
CC#CCS(=O)(=O)[N-]C(=O)CNC(=O)N1CCCC1	REAL250004837528	0	35	-1.0	-50.00	314.32	0.22	-49.78
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1CC	REAL250004837529	0	36	-1.0	-51.63	326.14	4.03	-47.60
CC#CCS(=O)(=O)[N-]C(=O)C1=C2N=CC(C)=CN2N=C1	REAL250004837530	0	31	-1.0	-66.14	298.72	2.41	-63.73
CC#CCS(=O)(=O)[N-]C(=O)CC1CCC2(CCC2)O1	REAL250004837531	0	37	-1.0	-57.68	319.95	3.53	-54.15
C=C1CCC(C(=O)[N-]S(=O)(=O)CC#CC)CC1	REAL250004837532	0	33	-1.0	-50.83	290.47	3.52	-47.31
CC#CCS(=O)(=O)[N-]C(=O)C1CCOC2(CCC2)C1	REAL250004837533	0	37	-1.0	-51.56	314.91	2.59	-48.97
CC#CCS(=O)(=O)[N-]C(=O)C1CCC=CCCC1	REAL250004837534	0	36	-1.0	-50.79	296.53	3.92	-46.87
CC#CCS(=O)(=O)[N-]C(=O)C1=C2CCCC2=NN1C	REAL250004837535	0	33	-1.0	-54.32	297.94	2.98	-51.34
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=NN1C1CC1	REAL250004837536	0	30	-1.0	-51.77	283.88	2.75	-49.02
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(F)=NC=C1C	REAL250004837537	0	28	-1.0	-46.76	271.36	1.71	-45.05
CC#CCS(=O)(=O)[N-]C(=O)C(C)C1CCCO1	REAL250004837538	0	33	-1.0	-52.15	284.29	2.24	-49.91
CC#CCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC(F)(F)C2	REAL250004837539	0	33	-1.0	-50.18	304.79	3.87	-46.31
CC#CCS(=O)(=O)[N-]C(=O)CC1=C(C)N=C(C)S1	REAL250004837540	0	31	-1.0	-51.76	302.20	2.03	-49.73
CC#CCS(=O)(=O)[N-]C(=O)COCC1=CC=CC=N1	REAL250004837541	0	32	-1.0	-54.35	303.18	2.11	-52.24
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CN1CC	REAL250004837542	0	30	-1.0	-53.04	295.61	4.29	-48.75
CC#CCS(=O)(=O)[N-]C(=O)C1CCC2=NNC=C2C1C	REAL250004837543	0	36	-1.0	-55.58	307.07	1.74	-53.84
CC#CCS(=O)(=O)[N-]C(=O)C1(C2CC2)CCC1	REAL250004837544	0	33	-1.0	-52.60	286.13	3.78	-48.82
CC#CCS(=O)(=O)[N-]C(=O)C1(OC)CCSC1	REAL250004837545	0	31	-1.0	-46.90	284.43	1.11	-45.79
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1C(F)F	REAL250004837546	0	28	-1.0	-53.51	277.14	1.92	-51.59
CC#CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C(=O)OCC	REAL250004837547	0	35	-1.0	-61.24	314.61	3.24	-58.00
CC#CCS(=O)(=O)[N-]C(=O)C1(C2CCCCC2)CC1	REAL250004837548	0	39	-1.0	-53.83	323.93	5.15	-48.68
CC#CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C(=O)OC	REAL250004837549	0	29	-1.0	-58.77	281.41	1.99	-56.78
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C(=O)OC)O1	REAL250004837550	0	32	-1.0	-49.92	310.78	2.31	-47.61
CC#CCS(=O)(=O)[N-]C(=O)C1=NNC2=C1CC(C)CC2	REAL250004837551	0	36	-1.0	-61.15	316.73	2.23	-58.92
CC#CCS(=O)(=O)[N-]C(=O)C1=C2CC(C)CCC2=NN1	REAL250004837551	1	36	-1.0	-51.46	316.67	2.22	-49.24
C=C(C)[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)CC#CC	REAL250004837552	0	34	-1.0	-51.98	298.45	1.92	-50.06
CC#CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)C1	REAL250004837553	0	33	-1.0	-62.58	296.38	-0.93	-63.51
CC#CCS(=O)(=O)[N-]C(=O)[C@@H]1CC=CC[C@H]1C	REAL250004837554	0	33	-1.0	-52.02	288.24	3.41	-48.61
CC#CCS(=O)(=O)[N-]C(=O)C1=NSC2=CC=CC=C21	REAL250004837555	0	28	-1.0	-57.52	282.79	2.78	-54.74
CC#CCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004837556	0	36	-1.0	-52.18	324.27	5.65	-46.53
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=CC(C(C)=O)=C1	REAL250004837557	0	30	-1.0	-58.22	289.98	1.55	-56.67
CC#CCS(=O)(=O)[N-]C(=O)C1=NC(OC)=CC(OC)=N1	REAL250004837558	0	32	-1.0	-53.03	309.68	-2.79	-55.82
CC#CCS(=O)(=O)[N-]C(=O)C1C2CCC(=O)C21	REAL250004837559	0	29	-1.0	-50.07	264.36	2.08	-47.99
CC#CCS(=O)(=O)[N-]C(=O)C1=NN2CCCC(=O)C2=C1	REAL250004837560	0	32	-1.0	-63.52	302.24	1.30	-62.22
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)C(C)=C1	REAL250004837561	0	34	-1.0	-55.51	312.17	4.11	-51.40
CC#CCS(=O)(=O)[N-]C(=O)C1=NN(CC)C(C2CC2)=C1	REAL250004837562	0	36	-1.0	-61.90	329.52	3.45	-58.45
CC#CCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1OC	REAL250004837563	0	30	-1.0	-61.84	289.94	-0.99	-62.83
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C2N=CN(C)C2=N1	REAL250004837564	0	31	-1.0	-59.42	297.70	3.33	-56.09
CC#CCS(=O)(=O)[N-]C(=O)C1=C2NN=C(C)C2=CC=C1	REAL250004837565	0	32	-1.0	-59.12	299.96	2.31	-56.81
CC#CCS(=O)(=O)[N-]C(=O)C1CCOC2(CCCC2)C1	REAL250004837566	0	40	-1.0	-51.97	328.05	3.12	-48.85
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C#N)C(C)=C1	REAL250004837567	0	33	-1.0	-48.64	312.62	4.33	-44.31
CC#CCS(=O)(=O)[N-]C(=O)C1C(C)C1OCC	REAL250004837568	0	33	-1.0	-49.01	297.93	1.88	-47.13
CC#CCS(=O)(=O)[N-]C(=O)C1CN(S(C)(=O)=O)C1	REAL250004837569	0	31	-1.0	-51.34	302.16	-2.18	-53.52
CC#CCS(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)N1C	REAL250004837570	0	30	-1.0	-52.21	285.21	1.58	-50.63
CC#CCS(=O)(=O)[N-]C(=O)CCN1C=NN=N1	REAL250004837571	0	27	-1.0	-47.67	266.88	0.69	-46.98
CC#CCS(=O)(=O)[N-]C(=O)CCC1=CC=C(OC)N=C1	REAL250004837572	0	35	-1.0	-49.33	324.39	1.02	-48.31
CC#CCS(=O)(=O)[N-]C(=O)CC1=C(C)C=C(C)NC1=O	REAL250004837573	0	35	-1.0	-66.41	318.51	1.58	-64.83
CC#CCS(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=N1	REAL250004837574	0	30	-1.0	-61.28	290.42	3.48	-57.80
CC#CCS(=O)(=O)[N-]C(=O)CC1CC=CCC1	REAL250004837575	0	33	-1.0	-50.96	287.93	3.68	-47.28
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C(F)F)SC=C1	REAL250004837576	0	26	-1.0	-59.83	272.55	2.80	-57.03
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)C(Cl)=C1	REAL250004837577	0	32	-1.0	-50.23	311.41	4.63	-45.60
CC#CCS(=O)(=O)[N-]C(=O)CCCN1N=C(C)C=C1C	REAL250004837578	0	38	-1.0	-55.89	342.39	3.39	-52.50
CC#CCS(=O)(=O)[N-]C(=O)C1=NC=CC2=CC=CN=C21	REAL250004837579	0	30	-1.0	-69.28	288.65	1.81	-67.47
CC#CCS(=O)(=O)[N-]C(=O)C1CCOC(C(C)C)C1	REAL250004837580	0	39	-1.0	-51.47	328.14	2.79	-48.68
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCOC2	REAL250004837581	0	34	-1.0	-55.99	301.72	2.97	-53.02
CC#CCS(=O)(=O)[N-]C(=O)CC1CCCC1(F)F	REAL250004837582	0	32	-1.0	-57.81	288.64	3.18	-54.63
CC#CCS(=O)(=O)[N-]C(=O)C1(OC)CS(=O)(=O)C1	REAL250004837583	0	30	-1.0	-51.59	288.07	-2.90	-54.49
CC#CCS(=O)(=O)[N-]C(=O)CC1CCC(C2CC2)O1	REAL250004837584	0	37	-1.0	-57.17	324.80	3.85	-53.32
CC#CCS(=O)(=O)[N-]C(=O)C1CC[C@@H]2C[C@@H]2CC1	REAL250004837585	0	36	-1.0	-51.21	301.27	4.33	-46.88
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C#N)=CC=C1C	REAL250004837586	0	30	-1.0	-50.10	289.41	4.03	-46.07
CC#CCS(=O)(=O)[N-]C(=O)C1(CCCC)CC1	REAL250004837587	0	35	-1.0	-54.06	311.83	4.06	-50.00
CC#CCS(=O)(=O)[N-]C(=O)CC1=NOC(C)=C1	REAL250004837588	0	28	-1.0	-57.96	272.11	1.71	-56.25
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=NC(F)=C1OC	REAL250004837589	0	29	-1.0	-51.27	284.43	1.53	-49.74
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(Cl)=N1	REAL250004837590	0	28	-1.0	-54.50	287.78	2.14	-52.36
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1(C)CC1	REAL250004837591	0	36	-1.0	-53.90	317.69	5.46	-48.44
CC#CCS(=O)(=O)[N-]C(=O)C(C)(C)CC(C)(C)C	REAL250004837592	0	40	-1.0	-53.56	313.10	3.63	-49.93
CC#CCS(=O)(=O)[N-]C(=O)C1(C#N)CCSCC1	REAL250004837593	0	31	-1.0	-45.32	302.42	1.66	-43.66
CC#CCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC21CCC1	REAL250004837594	0	35	-1.0	-50.60	306.98	2.61	-47.99
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC(C)=NO1	REAL250004837595	0	28	-1.0	-51.60	272.87	1.71	-49.89
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)N=C1N	REAL250004837596	0	33	-1.0	-47.56	306.14	1.67	-45.89
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C#N)C=C1C	REAL250004837597	0	33	-1.0	-50.57	314.81	4.16	-46.41
CC#CCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H](C(F)(F)F)O1	REAL250004837598	0	30	-1.0	-55.20	291.39	2.16	-53.04
CC#CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=NN1C	REAL250004837599	0	33	-1.0	-51.59	307.40	2.54	-49.05
CC#CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CN2C=N1	REAL250004837600	0	29	-1.0	-60.59	281.45	4.28	-56.31
CC#CCS(=O)(=O)[N-]C(=O)C1=C2C=COC2=C(F)C=C1	REAL250004837601	0	29	-1.0	-53.70	285.10	3.31	-50.39
C=CC1(CC(=O)[N-]S(=O)(=O)CC#CC)CCCCC1	REAL250004837602	0	39	-1.0	-49.38	312.35	4.21	-45.17
CC#CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(=O)OCC	REAL250004837603	0	32	-1.0	-50.42	303.97	2.95	-47.47
CC#CCS(=O)(=O)[N-]C(=O)C1=C2OC=CC2=CC(F)=C1	REAL250004837604	0	29	-1.0	-57.42	286.88	3.97	-53.45
CC#CCS(=O)(=O)[N-]C(=O)C1=CC2=C(C)C=CC=C2O1	REAL250004837605	0	32	-1.0	-55.63	304.03	3.87	-51.76
CC#CCS(=O)(=O)[N-]C(=O)CC1=NN(C(C)C)C=C1	REAL250004837606	0	35	-1.0	-60.26	318.20	2.68	-57.58
CC#CCS(=O)(=O)[N-]C(=O)C1=CN(C2CCC2)N=C1	REAL250004837607	0	33	-1.0	-53.66	303.28	2.61	-51.05
CC#CCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2O1	REAL250004837608	0	28	-1.0	-55.52	277.90	1.42	-54.10
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=NN1C1CCC1	REAL250004837609	0	33	-1.0	-51.57	298.06	3.42	-48.15
CC#CCS(=O)(=O)[N-]C(=O)C=CC1=C(C)N=CS1	REAL250004837610	0	29	-1.0	-52.48	290.68	1.82	-50.66
CC#CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(Cl)C=C1	REAL250004837611	0	30	-1.0	-50.45	302.60	4.55	-45.90
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC2	REAL250004837612	0	31	-1.0	-63.43	288.50	3.64	-59.79
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C(C)(C)C)=C1	REAL250004837613	0	38	-1.0	-53.73	338.62	4.39	-49.34
CC#CCS(=O)(=O)[N-]C(=O)CCC1=NOC(C)=C1	REAL250004837614	0	31	-1.0	-52.41	294.25	2.44	-49.97
CC#CCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+]1C(C)C	REAL250004837615	0	38	0.0	-42.19	304.52	3.15	-39.04
CC#CCS(=O)(=O)[N-]C(=O)C1CCC[N@H+]1C(C)C	REAL250004837615	1	38	0.0	-41.46	309.73	3.27	-38.19
CC#CCS(=O)(=O)[N-]C(=O)C1CCCN1C(C)C	REAL250004837615	1	37	-1.0	-53.78	309.46	1.29	-52.49
CC#CCS(=O)(=O)[N-]C(=O)C=CC1=CN=CC(F)=C1	REAL250004837616	0	29	-1.0	-49.58	287.17	2.33	-47.25
CC#CCS(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1CC	REAL250004837617	0	33	-1.0	-49.20	292.22	1.39	-47.81
CC#CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1C	REAL250004837618	0	35	-1.0	-52.69	309.97	4.58	-48.11
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(OC)=NC=N1	REAL250004837619	0	28	-1.0	-51.22	276.73	-0.70	-51.92
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=NC(OC)=N1	REAL250004837620	0	28	-1.0	-53.73	276.57	-2.47	-56.20
CC#CCS(=O)(=O)[N-]C(=O)[C@@H]1CSCC(=O)N1	REAL250004837621	0	28	-1.0	-47.00	275.65	-0.81	-47.81
CC#CCS(=O)(=O)[N-]C(=O)COC1=C(C)OC=CC1=O	REAL250004837622	0	32	-1.0	-65.22	308.00	2.65	-62.57
CC#CCS(=O)(=O)[N-]C(=O)CC(C)(C)C(F)F	REAL250004837623	0	31	-1.0	-46.75	279.10	2.51	-44.24
CC#CCS(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)N1C	REAL250004837624	0	30	-1.0	-52.30	280.25	0.91	-51.39
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C(F)F)=NC=N1	REAL250004837625	0	27	-1.0	-50.61	277.82	1.74	-48.87
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)(F)F)O1	REAL250004837626	0	26	-1.0	-47.88	277.15	2.07	-45.81
CC#CCS(=O)(=O)[N-]C(=O)C1CCCCC1F	REAL250004837627	0	32	-1.0	-53.90	283.33	3.16	-50.74
CC#CCS(=O)(=O)[N-]C(=O)C1(C)C(C)(C)C1(C)C	REAL250004837628	0	38	-1.0	-53.92	310.13	3.63	-50.29
CC#CCS(=O)(=O)[N-]C(=O)C1=NC=C(C)C=C1C	REAL250004837629	0	31	-1.0	-56.99	286.90	2.30	-54.69
CC#CCS(=O)(=O)[N-]C(=O)C1(C(C)C)COC1	REAL250004837630	0	33	-1.0	-52.53	283.57	0.80	-51.73
CC#CCS(=O)(=O)[N-]C(=O)CCNC(=O)C=CCl	REAL250004837631	0	30	-1.0	-53.86	305.77	0.01	-53.85
CC#CCS(=O)(=O)[N-]C(=O)C1=C2C=COC2=CC=N1	REAL250004837632	0	28	-1.0	-60.05	274.63	1.34	-58.71
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(=O)NC(CCC)=C1	REAL250004837633	0	35	-1.0	-56.92	322.91	1.92	-55.00
CC#CCS(=O)(=O)[N-]C(=O)C12CCOC1CCCC2	REAL250004837634	0	37	-1.0	-53.81	302.76	2.43	-51.38
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC=CC(OCC)=N1	REAL250004837635	0	35	-1.0	-57.83	323.44	1.43	-56.40
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)C=N1	REAL250004837636	0	31	-1.0	-58.71	288.13	2.24	-56.47
CC#CCS(=O)(=O)[N-]C(=O)COC1CC[NH+](C)CC1	REAL250004837637	0	39	0.0	-69.93	331.48	3.26	-66.67
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)NC1=O	REAL250004837638	0	35	-1.0	-65.86	316.94	2.19	-63.67
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=C(F)C(Cl)=C1	REAL250004837639	0	25	-1.0	-43.24	271.16	1.59	-41.65
CC#CCS(=O)(=O)[N-]C(=O)C1=CN2CCCCC2=N1	REAL250004837640	0	33	-1.0	-62.78	299.16	2.95	-59.83
CC#CCS(=O)(=O)[N-]C(=O)C1=C2N=C(C)N=C2NC=C1	REAL250004837641	0	31	-1.0	-76.02	295.77	1.79	-74.23
CC#CCS(=O)(=O)[N-]C(=O)C1=C2N=C(C)NC2=NC=C1	REAL250004837641	1	31	-1.0	-64.85	295.92	1.79	-63.06
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1C	REAL250004837642	0	33	-1.0	-51.15	304.35	3.19	-47.96
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(CC)NC1=O	REAL250004837643	0	35	-1.0	-67.04	316.49	2.04	-65.00
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(CC2CC2)S1	REAL250004837644	0	33	-1.0	-53.58	319.68	5.01	-48.57
CC#CCS(=O)(=O)[N-]C(=O)CC1CCCOCC1	REAL250004837645	0	36	-1.0	-49.72	298.86	1.80	-47.92
C=CCN1C=C(C(=O)[N-]S(=O)(=O)CC#CC)C=N1	REAL250004837646	0	30	-1.0	-53.31	292.30	2.06	-51.25
CC#CCS(=O)(=O)[N-]C(=O)C12CCC(C)(CC1)OC2	REAL250004837647	0	37	-1.0	-51.28	310.62	2.23	-49.05
CC#CCS(=O)(=O)[N-]C(=O)C1(C)CCC(C)CC1	REAL250004837648	0	38	-1.0	-52.85	312.30	4.00	-48.85
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)N=NS1	REAL250004837649	0	30	-1.0	-45.19	293.97	1.33	-43.86
CC#CCS(=O)(=O)[N-]C(=O)C1(CC(C)C)COC1	REAL250004837650	0	36	-1.0	-52.67	306.18	1.67	-51.00
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2(C)CC2)=C1	REAL250004837651	0	36	-1.0	-56.36	320.04	5.42	-50.94
CC#CCS(=O)(=O)[N-]C(=O)CC1=CN(C)N=N1	REAL250004837652	0	28	-1.0	-63.03	271.98	0.07	-62.96
CC#CCS(=O)(=O)[N-]C(=O)CCC1=CC(C)=NO1	REAL250004837653	0	31	-1.0	-48.69	294.27	2.49	-46.20
CC#CCS(=O)(=O)[N-]C(=O)CC1C(C)(C)C1(C)C	REAL250004837654	0	38	-1.0	-52.28	318.87	4.17	-48.11
CC#CCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC(C)(C)C2	REAL250004837655	0	39	-1.0	-51.65	328.89	4.70	-46.95
CC#CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C)CC(C)(C)C1	REAL250004837656	0	41	-1.0	-52.36	332.91	4.57	-47.79
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)N=C1OC	REAL250004837657	0	33	-1.0	-55.42	310.69	-0.48	-55.90
CC#CCS(=O)(=O)[N-]C(=O)C(CC(C)C)C(C)C	REAL250004837658	0	40	-1.0	-51.02	324.62	4.70	-46.32
CC#CCS(=O)(=O)[N-]C(=O)C1C2CCC(C2)C1(C)C	REAL250004837659	0	39	-1.0	-53.49	310.34	4.21	-49.28
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC=CC(C(N)=O)=C1	REAL250004837660	0	33	-1.0	-59.44	310.50	0.29	-59.15
CC#CCS(=O)(=O)[N-]C(=O)[C@H](C)N1C=NN=N1	REAL250004837661	0	27	-1.0	-42.75	262.23	0.15	-42.60
C=C(F)C1(CC(=O)[N-]S(=O)(=O)CC#CC)CCC1	REAL250004837662	0	33	-1.0	-48.66	294.07	3.50	-45.16
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1F	REAL250004837663	0	27	-1.0	-52.36	278.91	3.39	-48.97
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=NC(C(N)=O)=C1	REAL250004837664	0	29	-1.0	-57.11	285.68	-1.99	-59.10
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C(N)=O)=CC=N1	REAL250004837665	0	29	-1.0	-66.36	284.33	-2.17	-68.53
CC#CCS(=O)(=O)[N-]C(=O)COC1(C)CCCC1	REAL250004837666	0	36	-1.0	-54.27	309.54	3.21	-51.06
CC#CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C=N1	REAL250004837667	0	31	-1.0	-60.91	295.63	3.31	-57.60
CC#CCS(=O)(=O)[N-]C(=O)CCC1CC(F)(F)C1	REAL250004837668	0	32	-1.0	-48.73	298.87	3.56	-45.17
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(F)=N1	REAL250004837669	0	28	-1.0	-55.30	276.19	1.62	-53.68
CC#CCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004837670	0	31	-1.0	-51.77	277.58	1.36	-50.41
CC#CCS(=O)(=O)[N-]C(=O)CCC1CC1(C)C	REAL250004837671	0	35	-1.0	-50.32	309.07	4.02	-46.30
CC#CCS(=O)(=O)[N-]C(=O)COC1=CC=C(F)C=N1	REAL250004837672	0	29	-1.0	-51.62	288.78	0.81	-50.81
CC#CCS(=O)(=O)[N-]C(=O)CC1COCC(C)(C)O1	REAL250004837673	0	37	-1.0	-55.25	318.37	1.75	-53.50
CC#CCS(=O)(=O)[N-]C(=O)C1CCOC(C)(C)C1	REAL250004837674	0	36	-1.0	-51.69	303.90	1.82	-49.87
CC#CCS(=O)(=O)[N-]C(=O)CCCCC(F)(F)F	REAL250004837675	0	31	-1.0	-48.43	298.56	3.25	-45.18
CC#CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](OC(F)F)C1	REAL250004837676	0	30	-1.0	-52.34	288.20	1.16	-51.18
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)(C)C)=N1	REAL250004837677	0	37	-1.0	-58.50	328.67	3.64	-54.86
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=NN1C(C)(C)C	REAL250004837678	0	35	-1.0	-49.58	302.03	3.88	-45.70
CC#CCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C1CC1	REAL250004837679	0	36	-1.0	-53.43	307.56	4.39	-49.04
CC#CCS(=O)(=O)[N-]C(=O)C1CCCC1OC	REAL250004837680	0	33	-1.0	-56.69	291.22	1.70	-54.99
CC#CCS(=O)(=O)[N-]C(=O)C1CC2CCCC21	REAL250004837681	0	33	-1.0	-51.75	280.49	3.52	-48.23
CC#CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C(=O)OC)C1	REAL250004837682	0	32	-1.0	-56.75	297.49	2.48	-54.27
CC#CCS(=O)(=O)[N-]C(=O)C1=CSC(CC)=N1	REAL250004837683	0	28	-1.0	-56.98	282.71	1.23	-55.75
CC#CCS(=O)(=O)[N-]C(=O)C1CCC2CC2CC1	REAL250004837684	0	36	-1.0	-51.24	301.52	4.34	-46.90
CC#CCS(=O)(=O)[N-]C(=O)CC1CCC=CCC1	REAL250004837685	0	36	-1.0	-50.02	301.89	4.18	-45.84
CC#CCS(=O)(=O)[N-]C(=O)C1=CCCOCC1	REAL250004837686	0	31	-1.0	-52.88	276.45	1.46	-51.42
CC#CCS(=O)(=O)[N-]C(=O)C1=CCCC(C)(C)C1	REAL250004837687	0	36	-1.0	-54.32	305.21	4.09	-50.23
CC#CCS(=O)(=O)[N-]C(=O)C1(COC)CCCCO1	REAL250004837688	0	37	-1.0	-54.29	316.34	1.00	-53.29
CC#CCS(=O)(=O)[N-]C(=O)[C@]12CCO[C@@H]1CCCCC2	REAL250004837689	0	40	-1.0	-51.63	311.43	2.67	-48.96
CC#CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1	REAL250004837690	0	29	-1.0	-52.85	280.75	2.27	-50.58
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1SC	REAL250004837691	0	33	-1.0	-54.77	313.42	4.44	-50.33
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)O1	REAL250004837692	0	30	-1.0	-55.17	289.39	3.26	-51.91
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC=C(OC)C=C1C	REAL250004837693	0	36	-1.0	-51.98	322.21	3.32	-48.66
CC#CCS(=O)(=O)[N-]C(=O)C1=NN(C)C(C(F)F)=C1	REAL250004837694	0	29	-1.0	-58.01	286.62	1.25	-56.76
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=C2SCCN12	REAL250004837695	0	28	-1.0	-54.67	280.38	2.05	-52.62
CC#CCS(=O)(=O)[N-]C(=O)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004837696	0	34	-1.0	-54.61	291.33	4.16	-50.45
CC#CCS(=O)(=O)[N-]C(=O)C1CC2CC2CC1C	REAL250004837697	0	36	-1.0	-52.54	303.95	4.15	-48.39
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1CCC	REAL250004837698	0	35	-1.0	-53.90	309.32	5.03	-48.87
CC#CCS(=O)(=O)[N-]C(=O)C12CCC(OC)(CC1)CC2	REAL250004837699	0	40	-1.0	-50.84	324.20	2.60	-48.24
CC#CCS(=O)(=O)[N-]C(=O)[C@@H]1CSCN1C(C)=O	REAL250004837700	0	31	-1.0	-61.84	292.85	1.85	-59.99
CC#CCS(=O)(=O)[N-]C(=O)C1=CN(C)C=CC1=O	REAL250004837701	0	29	-1.0	-71.71	278.43	2.45	-69.26
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C2SC=NC2=C1	REAL250004837702	0	28	-1.0	-56.37	284.59	2.32	-54.05
CC#CCS(=O)(=O)[N-]C(=O)CC1=NOC(C2CC2)=C1	REAL250004837703	0	32	-1.0	-57.78	303.75	3.30	-54.48
CC#CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004837704	0	30	-1.0	-53.58	285.88	4.03	-49.55
CC#CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1Cl	REAL250004837705	0	30	-1.0	-55.19	300.13	4.46	-50.73
CC#CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC(F)=C1	REAL250004837706	0	30	-1.0	-52.12	292.29	4.10	-48.02
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1OC	REAL250004837707	0	31	-1.0	-53.98	301.66	3.73	-50.25
CC#CCS(=O)(=O)[N-]C(=O)COC1CCCCCC1	REAL250004837708	0	39	-1.0	-52.90	324.61	3.87	-49.03
CC#CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004837709	0	36	-1.0	-51.90	296.48	4.08	-47.82
CC#CCS(=O)(=O)[N-]C(=O)C1(OC)CCCCCC1	REAL250004837710	0	39	-1.0	-51.59	312.73	2.76	-48.83
CC#CCS(=O)(=O)[N-]C(=O)C(C)(NC(C)=O)C(C)C	REAL250004837711	0	38	-1.0	-48.84	318.39	1.16	-47.68
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1CCC1	REAL250004837712	0	36	-1.0	-56.78	314.56	5.38	-51.40
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2(C)CC2)C=C1	REAL250004837713	0	36	-1.0	-54.35	320.01	5.43	-48.92
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(CC(C)C)S1	REAL250004837714	0	35	-1.0	-53.89	326.27	4.71	-49.18
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC2CC2)C=C1	REAL250004837715	0	34	-1.0	-53.27	314.03	3.91	-49.36
CC#CCS(=O)(=O)[N-]C(=O)C1=NC=CC2=NC=NC=C21	REAL250004837716	0	29	-1.0	-50.44	280.32	1.11	-49.33
CC#CCS(=O)(=O)[N-]C(=O)CC1=CON=C1C	REAL250004837717	0	28	-1.0	-50.55	272.08	1.49	-49.06
CC#CCS(=O)(=O)[N-]C(=O)CC1=C(Cl)C=NN1C	REAL250004837718	0	29	-1.0	-50.22	292.72	1.53	-48.69
CC#CCS(=O)(=O)[N-]C(=O)C1=CN2CCOCC2=C1	REAL250004837719	0	32	-1.0	-59.25	295.47	1.70	-57.55
CC#CCS(=O)(=O)[N-]C(=O)CC1CCC2CC2C1	REAL250004837720	0	36	-1.0	-51.13	303.52	4.37	-46.76
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C)=NS1	REAL250004837721	0	25	-1.0	-49.00	261.31	1.08	-47.92
CC#CCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2C=N1	REAL250004837722	0	29	-1.0	-68.66	280.10	4.05	-64.61
CC#CCS(=O)(=O)[N-]C(=O)C1=NN2C=CC=C(C)C2=C1	REAL250004837723	0	32	-1.0	-63.20	304.12	3.13	-60.07
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=C2C=NN(C)C2=C1	REAL250004837724	0	31	-1.0	-49.83	297.72	0.98	-48.85
CC#CCS(=O)(=O)[N-]C(=O)CCOCCOCC	REAL250004837725	0	36	-1.0	-50.21	326.94	0.81	-49.40
CC#CCS(=O)(=O)[N-]C(=O)COC1(C)CCOCC1	REAL250004837726	0	37	-1.0	-54.05	315.71	1.44	-52.61
CC#CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCCO1	REAL250004837727	0	34	-1.0	-56.08	304.50	2.29	-53.79
CC#CCS(=O)(=O)[N-]C(=O)C1(C)CCNC(=O)C1	REAL250004837728	0	33	-1.0	-56.41	291.47	-0.59	-57.00
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC(C)=CS1	REAL250004837729	0	29	-1.0	-50.37	287.81	3.31	-47.06
CC#CCS(=O)(=O)[N-]C(=O)[C@H](NC(C)=O)C(C)(C)C	REAL250004837730	0	38	-1.0	-48.01	320.26	1.56	-46.45
CC#CCS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004837731	0	30	-1.0	-46.91	288.20	3.37	-43.54
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1CC1	REAL250004837732	0	33	-1.0	-55.89	297.36	4.94	-50.95
CC#CCS(=O)(=O)[N-]C(=O)C=CC1=NC=CS1	REAL250004837733	0	26	-1.0	-51.92	273.51	1.39	-50.53
CC#CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)C=C1F	REAL250004837734	0	30	-1.0	-52.39	297.78	4.15	-48.24
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C(C)=C1	REAL250004837735	0	33	-1.0	-54.61	303.03	3.00	-51.61
CC#CCS(=O)(=O)[N-]C(=O)C1=C(OC)SC=C1	REAL250004837736	0	27	-1.0	-60.60	274.64	2.17	-58.43
CC#CCS(=O)(=O)[N-]C(=O)C1C(F)(F)C12CCC2	REAL250004837737	0	30	-1.0	-50.64	284.68	3.38	-47.26
CC#CCS(=O)(=O)[N-]C(=O)CC1(COC)CCCC1	REAL250004837738	0	39	-1.0	-51.24	325.45	2.76	-48.48
C#CCC1(C(=O)[N-]S(=O)(=O)CC#CC)CCCCO1	REAL250004837739	0	35	-1.0	-52.84	308.30	2.80	-50.04
CC#CCS(=O)(=O)[N-]C(=O)C1=NN2C=CNC(=O)C2=C1	REAL250004837740	0	29	-1.0	-65.68	287.75	-0.52	-66.20
CC#CCS(=O)(=O)[N-]C(=O)CCC(=O)N(C)C	REAL250004837741	0	32	-1.0	-51.26	293.97	0.82	-50.44
CC#CCS(=O)(=O)[N-]C(=O)[C@H](C)CC1CCCCC1	REAL250004837742	0	41	-1.0	-51.08	334.98	5.01	-46.07
CC#CCS(=O)(=O)[N-]C(=O)COCC1=NOC(C)=C1	REAL250004837743	0	32	-1.0	-53.16	306.61	1.98	-51.18
CC#CCS(=O)(=O)[N-]C(=O)C1=CN(CCC)N=C1C	REAL250004837744	0	35	-1.0	-54.55	319.12	2.83	-51.72
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)N(CCC)N=C1	REAL250004837745	0	35	-1.0	-53.55	317.66	2.74	-50.81
CC#CCS(=O)(=O)[N-]C(=O)COCC(F)(F)F	REAL250004837746	0	26	-1.0	-52.94	270.08	1.21	-51.73
CC#CCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCCO1	REAL250004837747	0	36	-1.0	-48.73	304.24	1.94	-46.79
CC#CCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC1(CCC1)C2	REAL250004837748	0	40	-1.0	-51.39	340.39	5.53	-45.86
CC#CCS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=NC=C1	REAL250004837749	0	28	-1.0	-53.70	283.33	2.40	-51.30
CC#CCS(=O)(=O)[N-]C(=O)C1=COC2=C1COC2	REAL250004837750	0	28	-1.0	-54.55	272.39	0.30	-54.25
C=CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC#CC	REAL250004837751	0	33	-1.0	-54.48	301.27	4.83	-49.65
CC#CCS(=O)(=O)[N-]C(=O)C12CCC(CC1)C2(C)C	REAL250004837752	0	39	-1.0	-53.97	311.60	4.06	-49.91
CC#CCS(=O)(=O)[N-]C(=O)C1(C2CCCO2)CCC1	REAL250004837753	0	37	-1.0	-56.41	312.33	3.65	-52.76
CC#CCS(=O)(=O)[N-]C(=O)[C@]12CC(=O)N[C@H]1CCCC2	REAL250004837754	0	37	-1.0	-54.29	315.20	0.51	-53.78
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CCC2)N=C1	REAL250004837755	0	35	-1.0	-51.54	314.38	3.68	-47.86
CC#CCS(=O)(=O)[N-]C(=O)CN1C=C(C#N)C=N1	REAL250004837756	0	27	-1.0	-52.98	277.44	1.41	-51.57
CC#CCS(=O)(=O)[N-]C(=O)C1=CN2C=C(C)N=C2S1	REAL250004837757	0	29	-1.0	-48.76	294.40	3.32	-45.44
CC#CCS(=O)(=O)[N-]C(=O)CCC1=CON=C1	REAL250004837758	0	28	-1.0	-48.78	272.33	1.72	-47.06
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)C=C1C	REAL250004837759	0	35	-1.0	-51.25	314.54	3.83	-47.42
CC#CCS(=O)(=O)[N-]C(=O)C1C2CCOCC21	REAL250004837760	0	31	-1.0	-52.94	279.76	1.45	-51.49
CC#CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=NC=C1	REAL250004837761	0	32	-1.0	-52.01	298.90	3.13	-48.88
CC#CCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=C(C)C=C1	REAL250004837762	0	38	-1.0	-50.06	332.20	5.41	-44.65
CC#CCS(=O)(=O)[N-]C(=O)C1=C(CC)OC(C)=C1	REAL250004837763	0	32	-1.0	-54.44	297.70	3.21	-51.23
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)OC(CC)=C1	REAL250004837764	0	32	-1.0	-53.68	297.70	3.21	-50.47
CC#CCS(=O)(=O)[N-]C(=O)C(C)(C)C(F)(F)CC	REAL250004837765	0	34	-1.0	-57.89	299.31	3.05	-54.84
CC#CCS(=O)(=O)[N-]C(=O)C1=C2C(=CC=C1)N=NN2C	REAL250004837766	0	31	-1.0	-50.74	291.46	1.02	-49.72
CC#CCS(=O)(=O)[N-]C(=O)C1(F)CCOC1C	REAL250004837767	0	30	-1.0	-47.31	276.83	0.61	-46.70
CC#CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=NN(C)C=C1	REAL250004837768	0	33	-1.0	-60.28	308.72	2.65	-57.63
CC#CCS(=O)(=O)[N-]C(=O)C1=COC2=C1C(=O)NCC2	REAL250004837769	0	31	-1.0	-73.92	292.86	0.73	-73.19
CC#CCS(=O)(=O)[N-]C(=O)C(OC)C1CCCOC1	REAL250004837770	0	37	-1.0	-53.16	317.88	1.99	-51.17
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)C=CN2C	REAL250004837771	0	33	-1.0	-60.62	307.20	4.70	-55.92
CC#CCS(=O)(=O)[N-]C(=O)C1=C(F)C=C2OC=CC2=C1	REAL250004837772	0	29	-1.0	-57.48	285.43	3.33	-54.15
CC#CCS(=O)(=O)[N-]C(=O)CCCC(C)(C)CC	REAL250004837773	0	40	-1.0	-50.08	328.39	4.28	-45.80
CC#CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=C(C)C=C1	REAL250004837774	0	36	-1.0	-53.11	325.27	5.57	-47.54
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)OC(CCC)=C1	REAL250004837775	0	35	-1.0	-53.20	319.20	3.99	-49.21
CC#CCS(=O)(=O)[N-]C(=O)C1=C2C(=CC=N1)C=CN2C	REAL250004837776	0	32	-1.0	-60.50	299.91	2.40	-58.10
CC#CCS(=O)(=O)[N-]C(=O)C1=C(CC)N=CO1	REAL250004837777	0	28	-1.0	-51.94	270.16	-1.15	-53.09
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C2CCC2)OC=N1	REAL250004837778	0	32	-1.0	-57.10	296.52	0.24	-56.86
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=CC(C(C)(C)C)=C1	REAL250004837779	0	37	-1.0	-52.25	325.05	3.44	-48.81
CC#CCS(=O)(=O)[N-]C(=O)C1CCCC12CCOCC2	REAL250004837780	0	40	-1.0	-54.46	322.14	2.68	-51.78
CC#CCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2N=C1	REAL250004837781	0	30	-1.0	-55.61	289.89	1.44	-54.17
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)SC=N1	REAL250004837782	0	25	-1.0	-56.42	256.32	0.51	-55.91
CC#CCS(=O)(=O)[N-]C(=O)C1(C)CC(C)(C)C1	REAL250004837783	0	35	-1.0	-52.77	298.33	3.25	-49.52
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)C=NN1C	REAL250004837784	0	35	-1.0	-51.34	311.87	3.08	-48.26
CC#CCS(=O)(=O)[N-]C(=O)C1=CSC2=NC=CN12	REAL250004837785	0	26	-1.0	-48.59	268.90	2.71	-45.88
CC#CCS(=O)(=O)[N-]C(=O)C(SC)C(C)C	REAL250004837786	0	32	-1.0	-51.51	289.66	2.66	-48.85
CC#CCS(=O)(=O)[N-]C(=O)C1=CN=C(C(N)=O)C=N1	REAL250004837787	0	28	-1.0	-49.01	281.22	-3.98	-52.99
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C2CCC2)=NN1C	REAL250004837788	0	36	-1.0	-50.99	319.86	3.62	-47.37
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC(C)=C1	REAL250004837789	0	31	-1.0	-52.00	291.95	2.39	-49.61
CC#CCS(=O)(=O)[N-]C(=O)[C@]1(F)C[C@H]1C1=CC=CC=C1	REAL250004837790	0	33	-1.0	-51.45	309.23	4.89	-46.56
CC#CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(F)C=C1	REAL250004837791	0	32	-1.0	-49.07	299.27	4.10	-44.97
CC#CCS(=O)(=O)[N-]C(=O)C1CCCC2=NC=NN21	REAL250004837792	0	32	-1.0	-55.41	291.10	3.11	-52.30
CC#CCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C(F)(F)F	REAL250004837793	0	32	-1.0	-48.64	296.06	3.39	-45.25
CC#CCS(=O)(=O)[N-]C(=O)CC1=CC=C(OCC)C=N1	REAL250004837794	0	35	-1.0	-56.28	320.82	2.10	-54.18
CC#CCS(=O)(=O)[N-]C(=O)C1(COC)CCCO1	REAL250004837795	0	34	-1.0	-55.75	304.13	0.05	-55.70
CC#CCS(=O)(=O)[N-]C(=O)C12CCC(CC1)C2(C)C	REAL250004837796	0	39	-1.0	-53.97	311.60	4.06	-49.91
CC#CCS(=O)(=O)[N-]C(=O)C1=CNC=C1CC	REAL250004837797	0	30	-1.0	-60.31	280.69	2.16	-58.15
C#CC1(C(=O)[N-]S(=O)(=O)CC#CC)CCCC1	REAL250004837798	0	31	-1.0	-53.04	284.12	3.34	-49.70
CC#CCS(=O)(=O)[N-]C(=O)C(C)(C)C1=NN(C)C=C1	REAL250004837799	0	35	-1.0	-55.69	315.61	2.33	-53.36
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])N1	REAL250004838461	0	26	-1.0	-41.35	270.19	2.00	-39.35
C#CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=NN1C	REAL250004838462	0	30	-1.0	-47.93	288.20	1.51	-46.42
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C(C)(C)C)=NN1	REAL250004838463	0	35	-1.0	-46.28	316.64	1.53	-44.75
C#CCCS(=O)(=O)[N-]C(=O)CC1=NN2C=CC=NC2=N1	REAL250004838464	0	30	-1.0	-65.34	292.84	3.27	-62.07
C#CCCS(=O)(=O)[N-]C(=O)CC(C)N1N=C(C)C=C1C	REAL250004838465	0	38	-1.0	-46.09	336.21	3.01	-43.08
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1	REAL250004838466	0	29	-1.0	-52.01	274.64	3.44	-48.57
C#CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C=C1	REAL250004838467	0	32	-1.0	-53.40	299.34	5.03	-48.37
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=C1OC	REAL250004838468	0	34	-1.0	-56.29	311.62	2.92	-53.37
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C=C1OC	REAL250004838469	0	34	-1.0	-55.95	309.95	2.48	-53.47
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OCC	REAL250004838470	0	33	-1.0	-57.95	302.43	4.09	-53.86
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1C	REAL250004838471	0	32	-1.0	-51.52	286.12	3.93	-47.59
C#CCCS(=O)(=O)[N-]C(=O)CC1=CSC=C1	REAL250004838472	0	26	-1.0	-46.44	265.61	2.30	-44.14
C#CCCS(=O)(=O)[N-]C(=O)C(CC)CCCC	REAL250004838473	0	37	-1.0	-46.79	313.13	4.48	-42.31
C#CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1OC	REAL250004838474	0	34	-1.0	-55.44	313.91	3.23	-52.21
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(CC#N)=C1	REAL250004838475	0	30	-1.0	-56.76	295.46	3.94	-52.82
C#CCCS(=O)(=O)[N-]C(=O)C1=NN(C(C)(C)C)C(C)=C1	REAL250004838476	0	38	-1.0	-59.95	328.79	2.68	-57.27
C#CCCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CCC1	REAL250004838477	0	36	-1.0	-49.86	312.99	5.43	-44.43
C#CCCS(=O)(=O)[N-]C(=O)C1COC2=CC=CC=C2C1	REAL250004838478	0	34	-1.0	-46.32	306.52	3.19	-43.13
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CC=CC=C21	REAL250004838479	0	32	-1.0	-55.97	294.70	4.98	-50.99
C#CCCS(=O)(=O)[N-]C(=O)C1CCC(C(C)(C)C)CC1	REAL250004838480	0	44	-1.0	-48.46	340.07	4.72	-43.74
C#CCCS(=O)(=O)[N-]C(=O)C(CC)C1=CC=CC=C1	REAL250004838481	0	35	-1.0	-49.06	312.11	4.54	-44.52
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C(C)(C)C)N=C1	REAL250004838482	0	38	-1.0	-51.76	326.03	2.69	-49.07
C#CCCS(=O)(=O)[N-]C(=O)CCNC(=O)OCC	REAL250004838483	0	33	-1.0	-49.66	309.11	-0.98	-50.64
C#CCCS(=O)(=O)[N-]C(=O)CCSC1=CC=CC=C1	REAL250004838484	0	33	-1.0	-46.47	315.82	4.62	-41.85
C#CCCS(=O)(=O)[N-]C(=O)C(C)NC(=O)C1=CC=CO1	REAL250004838485	0	33	-1.0	-47.94	314.76	0.02	-47.92
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OCCC)C=C1	REAL250004838486	0	36	-1.0	-49.67	326.01	3.82	-45.85
C#CCCS(=O)(=O)[N-]C(=O)CSCCOC	REAL250004838487	0	30	-1.0	-46.63	293.81	0.77	-45.86
C#CCCS(=O)(=O)[N-]C(=O)COC1=CC=CC(C#N)=C1	REAL250004838488	0	31	-1.0	-50.68	305.38	3.54	-47.14
C#CCCS(=O)(=O)[N-]C(=O)CCCC1CCCCC1	REAL250004838489	0	41	-1.0	-47.01	339.30	5.10	-41.91
C#CCCS(=O)(=O)[N-]C(=O)C(CC)OC1=CC=CC=C1	REAL250004838490	0	36	-1.0	-52.06	317.30	4.35	-47.71
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1[N+](=O)[O-]	REAL250004838491	0	31	-1.0	-62.69	300.16	5.17	-57.52
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1C	REAL250004838492	0	27	-1.0	-43.36	259.64	1.37	-41.99
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1CC	REAL250004838493	0	30	-1.0	-43.06	278.43	2.05	-41.01
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1C(C)C	REAL250004838494	0	33	-1.0	-44.83	302.58	2.61	-42.22
C#CCCS(=O)(=O)[N-]C(=O)CCCOC1=CC=CC=C1	REAL250004838495	0	36	-1.0	-49.42	326.99	3.74	-45.68
C#CCCS(=O)(=O)[N-]C(=O)C1CC2CCCC(C1)C2=O	REAL250004838496	0	38	-1.0	-49.18	314.82	3.40	-45.78
C#CCCS(=O)(=O)[N-]C(=O)C(CCC)C1=CC=CC=C1	REAL250004838497	0	38	-1.0	-49.07	333.60	5.32	-43.75
C#CCCS(=O)(=O)[N-]C(=O)CCCCCNC(C)=O	REAL250004838498	0	38	-1.0	-51.73	340.62	1.06	-50.67
C#CCCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CC1	REAL250004838499	0	33	-1.0	-49.59	296.75	5.18	-44.41
C#CCCS(=O)(=O)[N-]C(=O)CN1C=CC(=O)N(C)C1=O	REAL250004838500	0	32	-1.0	-51.58	303.35	1.39	-50.19
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=C1C	REAL250004838501	0	32	-1.0	-53.43	300.98	2.92	-50.51
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)N1C	REAL250004838502	0	30	-1.0	-53.07	277.48	3.12	-49.95
C#CCCS(=O)(=O)[N-]C(=O)C1=CC([N+](=O)[O-])=CN1C	REAL250004838503	0	29	-1.0	-49.42	287.48	3.36	-46.06
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])N1C	REAL250004838504	0	29	-1.0	-41.62	283.04	4.07	-37.55
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(COC)O1	REAL250004838505	0	30	-1.0	-52.39	291.24	0.56	-51.83
C#CCCS(=O)(=O)[N-]C(=O)C1CCC(CCCC)CC1	REAL250004838506	0	44	-1.0	-47.86	359.84	5.71	-42.15
C#CCCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=C(C)C=C1	REAL250004838507	0	36	-1.0	-51.41	323.58	4.42	-46.99
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1SC	REAL250004838508	0	30	-1.0	-54.11	288.96	3.72	-50.39
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)C(OC)=C1	REAL250004838509	0	36	-1.0	-49.05	325.20	3.40	-45.65
C#CCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(Cl)C=C1	REAL250004838510	0	32	-1.0	-44.65	313.75	4.68	-39.97
C#CCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(C#N)C=C1	REAL250004838511	0	33	-1.0	-45.86	317.88	4.55	-41.31
C#CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC(Cl)=C1	REAL250004838512	0	32	-1.0	-45.97	313.76	4.67	-41.30
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1C	REAL250004838513	0	29	-1.0	-47.72	275.69	3.46	-44.26
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2OCCC2=C1	REAL250004838514	0	31	-1.0	-51.01	289.13	2.62	-48.39
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1	REAL250004838515	0	30	-1.0	-46.19	286.23	1.16	-45.03
C#CCCS(=O)(=O)[N-]C(=O)CC(C)CC(C)(C)C	REAL250004838516	0	40	-1.0	-46.76	321.56	3.88	-42.88
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C)C(C)=C1	REAL250004838517	0	33	-1.0	-57.47	297.63	3.23	-54.24
C#CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CO1	REAL250004838518	0	29	-1.0	-46.88	277.77	2.27	-44.61
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(OC)=CC=C1OC	REAL250004838519	0	34	-1.0	-57.86	310.02	2.45	-55.41
C#CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CS1	REAL250004838520	0	29	-1.0	-46.31	287.25	3.25	-43.06
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC(C)C)C=C1	REAL250004838521	0	38	-1.0	-51.47	334.42	5.45	-46.02
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(SC)C=C1	REAL250004838522	0	30	-1.0	-49.71	293.30	3.77	-45.94
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)ON=C1C	REAL250004838523	0	28	-1.0	-46.42	274.41	1.53	-44.89
C#CCCS(=O)(=O)[N-]C(=O)COCC1=CC=CC=C1	REAL250004838524	0	33	-1.0	-51.26	310.10	3.64	-47.62
C#CCCS(=O)(=O)[N-]C(=O)C(C)OCC1=CC=CC=C1	REAL250004838525	0	36	-1.0	-52.07	330.08	4.38	-47.69
C#CCCS(=O)(=O)[N-]C(=O)COC1CCCC1	REAL250004838526	0	33	-1.0	-50.23	295.13	2.64	-47.59
C#CCCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=CC=C1F	REAL250004838527	0	33	-1.0	-55.81	308.40	3.81	-52.00
C#CCCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=CC(F)=C1	REAL250004838528	0	33	-1.0	-49.18	308.58	3.81	-45.37
C#CCCS(=O)(=O)[N-]C(=O)C(C)NC(=O)CC	REAL250004838529	0	32	-1.0	-45.35	295.14	-0.29	-45.64
C#CCCS(=O)(=O)[N-]C(=O)C1=C(Cl)N(C)N=C1C	REAL250004838530	0	29	-1.0	-49.50	295.47	1.33	-48.17
C#CCCS(=O)(=O)[N-]C(=O)CCN1C=CC=N1	REAL250004838531	0	29	-1.0	-46.42	278.01	1.34	-45.08
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C2OCCC2=C1	REAL250004838532	0	34	-1.0	-49.32	311.52	3.19	-46.13
C#CCCS(=O)(=O)[N-]C(=O)CN(C)S(C)(=O)=O	REAL250004838533	0	30	-1.0	-43.93	289.97	-2.14	-46.07
C#CCCS(=O)(=O)[N-]C(=O)CCCNC(=O)C1CC1	REAL250004838534	0	36	-1.0	-48.71	328.73	1.07	-47.64
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(OCCC)=C1	REAL250004838535	0	36	-1.0	-53.81	326.08	3.79	-50.02
C#CCCS(=O)(=O)[N-]C(=O)CSCCCC	REAL250004838536	0	32	-1.0	-47.69	303.13	3.27	-44.42
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1F	REAL250004838537	0	26	-1.0	-51.26	264.21	2.89	-48.37
C#CCCS(=O)(=O)[N-]C(=O)C1C2CC3CC(C2)CC1C3	REAL250004838538	0	40	-1.0	-50.72	312.22	4.45	-46.27
C#CCCS(=O)(=O)[N-]C(=O)COC1=NOC(C)=C1	REAL250004838539	0	29	-1.0	-52.05	284.37	0.09	-51.96
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C=NOC)C=C1	REAL250004838540	0	33	-1.0	-50.93	316.69	2.89	-48.04
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1OC	REAL250004838541	0	30	-1.0	-53.70	286.97	3.24	-50.46
C#CCCS(=O)(=O)[N-]C(=O)CCN1C=CC=CC1=O	REAL250004838542	0	32	-1.0	-55.64	300.83	2.42	-53.22
C#CCCS(=O)(=O)[N-]C(=O)CCCCNC(N)=O	REAL250004838543	0	34	-1.0	-54.62	312.34	-2.53	-57.15
C#CCCS(=O)(=O)[N-]C(=O)CCC1=NC(C(C)C)=NO1	REAL250004838544	0	36	-1.0	-44.03	330.90	0.82	-43.21
C#CCCS(=O)(=O)[N-]C(=O)CSC(C)(C)C	REAL250004838545	0	32	-1.0	-48.80	295.01	2.80	-46.00
C#CCCS(=O)(=O)[N-]C(=O)C(C)NC(=O)C1=COC=C1	REAL250004838546	0	33	-1.0	-47.40	313.92	-0.02	-47.42
C#CCCS(=O)(=O)[N-]C(=O)CC1=C(C)ON=C1C	REAL250004838547	0	31	-1.0	-47.69	292.75	2.12	-45.57
C#CCCS(=O)(=O)[N-]C(=O)CNC(=O)C(C)(C)C	REAL250004838548	0	35	-1.0	-44.65	313.01	0.10	-44.55
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)ON=C1CC	REAL250004838549	0	31	-1.0	-46.88	295.83	2.28	-44.60
C#CCCS(=O)(=O)[N-]C(=O)C1CC(=O)N(C2CC2)C1	REAL250004838550	0	34	-1.0	-50.35	304.70	1.89	-48.46
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1SCC	REAL250004838551	0	33	-1.0	-54.58	310.43	4.58	-50.00
C#CCCS(=O)(=O)[N-]C(=O)C(C)SC1=CC=CC=C1	REAL250004838552	0	33	-1.0	-50.07	317.34	4.53	-45.54
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)ON=C1C	REAL250004838553	0	34	-1.0	-47.36	316.07	2.90	-44.46
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CNN=C21	REAL250004838554	0	29	-1.0	-68.73	279.89	1.56	-67.17
C#CCCS(=O)(=O)[N-]C(=O)C1=C2NN=CC2=CC=C1	REAL250004838554	1	29	-1.0	-54.91	277.67	1.54	-53.37
C#CCCS(=O)(=O)[N-]C(=O)C1CC1(Cl)Cl	REAL250004838555	0	23	-1.0	-43.70	259.13	2.18	-41.52
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CSC)O1	REAL250004838556	0	30	-1.0	-52.23	302.30	2.72	-49.51
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC)S1	REAL250004838557	0	29	-1.0	-50.52	287.75	3.28	-47.24
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=CC=C1OC	REAL250004838558	0	36	-1.0	-52.68	325.34	3.38	-49.30
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)N(CC)C(C)=C1	REAL250004838559	0	36	-1.0	-57.37	319.37	4.12	-53.25
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1S(C)=O	REAL250004838560	0	31	-1.0	-72.18	297.10	2.45	-69.73
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1OC	REAL250004838561	0	33	-1.0	-57.71	301.97	3.83	-53.88
C#CCCS(=O)(=O)[N-]C(=O)CC1CCS(=O)(=O)C1	REAL250004838562	0	32	-1.0	-48.81	297.40	-1.05	-49.86
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004838563	0	28	-1.0	-61.32	277.46	4.23	-57.09
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004838564	0	28	-1.0	-51.21	281.44	3.43	-47.78
C#CCCS(=O)(=O)[N-]C(=O)CCCCCCCC	REAL250004838565	0	40	-1.0	-46.76	344.60	5.04	-41.72
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C([N+](=O)[O-])=C1	REAL250004838566	0	30	-1.0	-52.48	293.76	1.52	-50.96
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC	REAL250004838567	0	30	-1.0	-57.36	280.57	3.17	-54.19
C#CCCS(=O)(=O)[N-]C(=O)CCCCCCC	REAL250004838568	0	37	-1.0	-46.53	323.10	4.26	-42.27
C#CCCS(=O)(=O)[N-]C(=O)C12CC3CC(CC(C3)C1)C2	REAL250004838569	0	40	-1.0	-51.77	317.80	4.57	-47.20
C#CCCS(=O)(=O)[N-]C(=O)CCCCCCCCC	REAL250004838570	0	43	-1.0	-46.83	366.10	5.82	-41.01
C#CCCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=CC=C1	REAL250004838571	0	35	-1.0	-49.77	308.24	4.26	-45.51
C#CCCS(=O)(=O)[N-]C(=O)C(OC)C1=CC=CC=C1	REAL250004838572	0	33	-1.0	-51.67	307.96	3.39	-48.28
C#CCCS(=O)(=O)[N-]C(=O)C=CC1=C(F)C=CC=C1F	REAL250004838573	0	30	-1.0	-54.84	299.25	4.05	-50.79
C#CCCS(=O)(=O)[N-]C(=O)CCCC1=CC=CC=C1	REAL250004838574	0	35	-1.0	-48.33	318.52	4.94	-43.39
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C(C)(C)C)=NN1C	REAL250004838575	0	38	-1.0	-48.11	334.43	3.39	-44.72
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)OC)=C1	REAL250004838576	0	32	-1.0	-56.04	308.02	3.43	-52.61
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C(C)C)=NN1	REAL250004838577	0	32	-1.0	-46.04	296.60	0.94	-45.10
C#CCCS(=O)(=O)[N-]C(=O)COC1=CC=C(C#N)C=C1	REAL250004838578	0	31	-1.0	-48.04	305.36	3.55	-44.49
C#CCCS(=O)(=O)[N-]C(=O)COC1=CC=CC=C1CC	REAL250004838579	0	36	-1.0	-51.25	326.24	4.61	-46.64
C#CCCS(=O)(=O)[N-]C(=O)C1=CN2C=CC=CC2=N1	REAL250004838580	0	29	-1.0	-60.18	281.98	3.09	-57.09
C#CCCS(=O)(=O)[N-]C(=O)COC1=CC=CC(OC)=C1	REAL250004838581	0	34	-1.0	-52.90	314.03	2.44	-50.46
C#CCCS(=O)(=O)[N-]C(=O)CCCC1=NC(CC)=NO1	REAL250004838582	0	36	-1.0	-50.66	331.58	1.14	-49.52
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC(C)C)N=C1	REAL250004838583	0	35	-1.0	-46.64	322.34	1.33	-45.31
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(OC)=C1	REAL250004838584	0	29	-1.0	-49.07	280.60	-0.52	-49.59
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(Cl)=C1	REAL250004838585	0	25	-1.0	-45.44	265.28	1.42	-44.02
C#CCCS(=O)(=O)[N-]C(=O)C1=CNC(C(N)=O)=C1	REAL250004838586	0	28	-1.0	-60.98	276.78	-2.73	-63.71
C#CCCS(=O)(=O)[N-]C(=O)CN1C=CC([N+](=O)[O-])=N1	REAL250004838587	0	28	-1.0	-56.44	286.29	2.47	-53.97
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCO2	REAL250004838588	0	29	-1.0	-56.89	278.61	2.02	-54.87
C#CCCS(=O)(=O)[N-]C(=O)C=C(C1CC1)C1CC1	REAL250004838589	0	34	-1.0	-49.24	295.97	4.23	-45.01
C#CCCS(=O)(=O)[N-]C(=O)CCN1C=C(Cl)C=N1	REAL250004838590	0	29	-1.0	-43.98	295.08	1.84	-42.14
C#CCCS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CC=C1	REAL250004838591	0	33	-1.0	-48.78	305.58	4.62	-44.16
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NN1C	REAL250004838592	0	29	-1.0	-47.63	274.12	1.51	-46.12
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(OCC)=C1	REAL250004838593	0	33	-1.0	-54.15	304.58	2.99	-51.16
C#CCCS(=O)(=O)[N-]C(=O)CCC1=CN(C)N=C1	REAL250004838594	0	32	-1.0	-49.17	299.84	1.94	-47.23
C#CCCS(=O)(=O)[N-]C(=O)C1=C(Cl)N=CS1	REAL250004838595	0	22	-1.0	-48.91	253.34	0.25	-48.66
C#CCCS(=O)(=O)[N-]C(=O)CNC(=O)CC(C)(C)C	REAL250004838596	0	38	-1.0	-43.50	327.77	0.74	-42.76
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C2OCOC2=C1	REAL250004838597	0	32	-1.0	-49.05	301.69	2.01	-47.04
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)C=CS1	REAL250004838598	0	32	-1.0	-50.68	301.04	3.60	-47.08
C#CCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC(OC)=C1	REAL250004838599	0	36	-1.0	-49.22	322.06	3.16	-46.06
C#CCCS(=O)(=O)[N-]C(=O)C1=CC2=C(C=CS2)S1	REAL250004838600	0	26	-1.0	-50.60	281.60	3.20	-47.40
C#CCCS(=O)(=O)[N-]C(=O)C(C)SCCCC	REAL250004838601	0	35	-1.0	-48.77	321.59	3.84	-44.93
C#CCCS(=O)(=O)[N-]C(=O)CCOCC1=CC=CC=C1	REAL250004838602	0	36	-1.0	-46.18	331.05	3.45	-42.73
C#CCCS(=O)(=O)[N-]C(=O)CN1C=CC2=CC=CC=C21	REAL250004838603	0	33	-1.0	-50.42	308.79	4.83	-45.59
C#CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC(C)=CC=C2O1	REAL250004838604	0	32	-1.0	-51.82	304.10	3.73	-48.09
C#CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2N1C	REAL250004838605	0	33	-1.0	-51.21	303.79	4.73	-46.48
C#CCCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=C(F)C=C1	REAL250004838606	0	35	-1.0	-44.64	316.87	4.62	-40.02
C#CCCS(=O)(=O)[N-]C(=O)CCC1=NC=CS1	REAL250004838607	0	28	-1.0	-47.31	281.81	1.27	-46.04
C#CCCS(=O)(=O)[N-]C(=O)CSCCC(C)C	REAL250004838608	0	35	-1.0	-47.51	320.70	3.78	-43.73
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OCC#N	REAL250004838609	0	31	-1.0	-62.52	301.77	3.86	-58.66
C#CCCS(=O)(=O)[N-]C(=O)C(C)OCC(C)C	REAL250004838610	0	35	-1.0	-50.41	312.01	2.77	-47.64
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC2=CC=CC=C2O1	REAL250004838611	0	32	-1.0	-52.41	303.51	3.88	-48.53
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)S1	REAL250004838612	0	29	-1.0	-47.62	287.73	3.26	-44.36
C#CCCS(=O)(=O)[N-]C(=O)C1=C(CC)C=CS1	REAL250004838613	0	29	-1.0	-50.08	281.81	3.05	-47.03
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C(N)=O)=CS1	REAL250004838614	0	27	-1.0	-59.09	280.26	-1.54	-60.63
C#CCCS(=O)(=O)[N-]C(=O)CS(C)(=O)=O	REAL250004838615	0	25	-1.0	-62.18	257.14	-2.53	-64.71
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCC2	REAL250004838616	0	33	-1.0	-54.02	295.74	4.63	-49.39
C#CCCS(=O)(=O)[N-]C(=O)C(OCC)C1=CC=CC=C1	REAL250004838617	0	36	-1.0	-52.29	329.82	4.34	-47.95
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C(C)C	REAL250004838618	0	35	-1.0	-52.78	317.25	2.33	-50.45
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2NC(=O)OC2=C1	REAL250004838619	0	29	-1.0	-49.85	284.95	0.30	-49.55
C#CCCS(=O)(=O)[N-]C(=O)CC1=CSC(CC)=N1	REAL250004838620	0	31	-1.0	-53.44	302.54	1.97	-51.47
C#CCCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC(C)=C2)CC1	REAL250004838621	0	36	-1.0	-50.06	318.18	5.85	-44.21
C#CCCS(=O)(=O)[N-]C(=O)C(C)OCC1CC1	REAL250004838622	0	33	-1.0	-50.61	301.84	2.90	-47.71
C#CCCS(=O)(=O)[N-]C(=O)CC1CCCCC1C	REAL250004838623	0	38	-1.0	-47.76	312.44	4.07	-43.69
C#CCCS(=O)(=O)[N-]C(=O)C1=CSC(COC)=N1	REAL250004838624	0	29	-1.0	-54.69	294.56	-0.65	-55.34
C#CCCS(=O)(=O)[N-]C(=O)CC(C1CC1)C1CC1	REAL250004838625	0	36	-1.0	-46.39	314.05	4.60	-41.79
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C(CC)S1	REAL250004838626	0	28	-1.0	-48.99	282.83	1.30	-47.69
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC([N+](=O)[O-])=C1	REAL250004838627	0	31	-1.0	-46.99	302.84	4.09	-42.90
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)NC1=O	REAL250004838628	0	29	-1.0	-64.96	277.44	0.61	-64.35
C#CCCS(=O)(=O)[N-]C(=O)CCOCCOC	REAL250004838629	0	33	-1.0	-47.05	304.77	-0.33	-47.38
C#CCCS(=O)(=O)[N-]C(=O)C(C)OCC1=CC=CC=C1	REAL250004838630	0	36	-1.0	-52.07	330.08	4.38	-47.69
C#CCCS(=O)(=O)[N-]C(=O)CC(C)(C)C1=CC=CC=C1	REAL250004838631	0	38	-1.0	-45.62	321.02	4.82	-40.80
C#CCCS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=C(F)C=C1	REAL250004838632	0	33	-1.0	-46.02	311.99	4.69	-41.33
C#CCCS(=O)(=O)[N-]C(=O)C(C)OCCCC	REAL250004838633	0	35	-1.0	-50.05	313.41	2.86	-47.19
C#CCCS(=O)(=O)[N-]C(=O)COCCC(C)C	REAL250004838634	0	35	-1.0	-49.23	310.75	2.68	-46.55
C#CCCS(=O)(=O)[N-]C(=O)C(C)OCCC(C)C	REAL250004838635	0	38	-1.0	-50.01	330.97	3.39	-46.62
C#CCCS(=O)(=O)[N-]C(=O)COCCC1=CC=CC=C1	REAL250004838636	0	36	-1.0	-49.77	331.59	4.42	-45.35
C#CCCS(=O)(=O)[N-]C(=O)C(C)OCC1CCCO1	REAL250004838637	0	37	-1.0	-56.48	327.49	1.77	-54.71
C#CCCS(=O)(=O)[N-]C(=O)C1=CSC(C2CC2)=N1	REAL250004838638	0	29	-1.0	-54.41	290.75	1.82	-52.59
C#CCCS(=O)(=O)[N-]C(=O)C(C)OCCC=C	REAL250004838639	0	33	-1.0	-50.02	304.72	2.65	-47.37
C#CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC(C)=C2O1	REAL250004838640	0	32	-1.0	-52.77	304.14	3.71	-49.06
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)N(C)N=C1	REAL250004838641	0	33	-1.0	-51.58	301.24	2.28	-49.30
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2COCC2=C1	REAL250004838642	0	31	-1.0	-50.86	289.23	2.07	-48.79
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)S1	REAL250004838643	0	25	-1.0	-49.34	261.34	0.54	-48.80
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCCO2	REAL250004838644	0	32	-1.0	-57.15	295.47	2.88	-54.27
C#CCCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=C(F)C=C1	REAL250004838645	0	35	-1.0	-45.31	319.78	4.68	-40.63
C#CCCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=CC(F)=C1	REAL250004838646	0	35	-1.0	-46.38	319.80	4.68	-41.70
C#CCCS(=O)(=O)[N-]C(=O)C1=CC([N+](=O)[O-])=CC=C1C	REAL250004838647	0	31	-1.0	-47.01	297.47	4.05	-42.96
C#CCCS(=O)(=O)[N-]C(=O)C=CC1=CSC=N1	REAL250004838648	0	26	-1.0	-52.90	271.98	1.05	-51.85
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(CC)S1	REAL250004838649	0	31	-1.0	-48.73	299.83	1.87	-46.86
C#CCCS(=O)(=O)[N-]C(=O)CC(C)C1CCCCC1	REAL250004838650	0	41	-1.0	-46.70	330.31	4.71	-41.99
C#CCCS(=O)(=O)[N-]C(=O)C(C)C1=C(C)N(C)N=C1C	REAL250004838651	0	38	-1.0	-52.64	327.49	2.42	-50.22
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)N=C1	REAL250004838652	0	29	-1.0	-45.86	285.15	-2.17	-48.03
C#CCCS(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CC1	REAL250004838653	0	26	-1.0	-44.96	261.23	2.45	-42.51
C#CCCS(=O)(=O)[N-]C(=O)CC1=CN(C)N=C1	REAL250004838654	0	29	-1.0	-50.13	278.44	1.14	-48.99
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NN1CC	REAL250004838655	0	32	-1.0	-48.03	295.93	2.35	-45.68
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(C)=C1	REAL250004838656	0	32	-1.0	-48.78	297.03	4.02	-44.76
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])C=C1C	REAL250004838657	0	31	-1.0	-41.73	297.45	4.06	-37.67
C#CCCS(=O)(=O)[N-]C(=O)C1CCCCCC1	REAL250004838658	0	35	-1.0	-48.14	288.57	3.33	-44.81
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)C=C1	REAL250004838659	0	30	-1.0	-44.84	296.48	3.75	-41.09
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1F	REAL250004838660	0	26	-1.0	-55.04	264.10	2.89	-52.15
C#CCCS(=O)(=O)[N-]C(=O)C1(C)CCOCC1	REAL250004838661	0	33	-1.0	-47.07	282.64	0.88	-46.19
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)N(CC)N=C1C	REAL250004838662	0	35	-1.0	-53.28	320.25	2.30	-50.98
C#CCCS(=O)(=O)[N-]C(=O)CC1CCCC(C)C1	REAL250004838663	0	38	-1.0	-47.61	309.26	3.98	-43.63
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)C=C1	REAL250004838664	0	29	-1.0	-49.38	285.40	3.64	-45.74
C#CCCS(=O)(=O)[N-]C(=O)C1=CSC(C(C)C)=N1	REAL250004838665	0	31	-1.0	-54.07	302.03	1.62	-52.45
C#CCCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=CC=C1F	REAL250004838666	0	35	-1.0	-50.28	315.50	4.59	-45.69
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(Cl)=C1	REAL250004838667	0	29	-1.0	-46.22	292.36	3.86	-42.36
C#CCCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2C)CC1	REAL250004838668	0	36	-1.0	-50.28	320.41	4.98	-45.30
C#CCCS(=O)(=O)[N-]C(=O)C(C)C1=C(C)ON=C1C	REAL250004838669	0	34	-1.0	-48.06	304.60	2.48	-45.58
C#CCCS(=O)(=O)[N-]C(=O)C1=C2N=CC=CN2N=C1C	REAL250004838670	0	31	-1.0	-65.13	299.17	2.12	-63.01
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(SCC)N=C1	REAL250004838671	0	32	-1.0	-46.53	312.43	3.07	-43.46
C#CCCS(=O)(=O)[N-]C(=O)C1CCOC2=CC=CC=C21	REAL250004838672	0	34	-1.0	-48.94	300.83	3.67	-45.27
C#CCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(CC)C=C1	REAL250004838673	0	38	-1.0	-49.15	335.43	5.32	-43.83
C#CCCS(=O)(=O)[N-]C(=O)C(SCC)C(C)C	REAL250004838674	0	35	-1.0	-49.51	312.83	3.71	-45.80
C#CCCS(=O)(=O)[N-]C(=O)CC1CC(C)CC(C)(C)C1	REAL250004838675	0	44	-1.0	-47.74	350.27	5.09	-42.65
C#CCCS(=O)(=O)[N-]C(=O)CC(C)CC(C)C	REAL250004838676	0	37	-1.0	-46.72	310.86	3.62	-43.10
C#CCCS(=O)(=O)[N-]C(=O)CC(C)CCCCCC	REAL250004838677	0	43	-1.0	-46.35	358.06	5.47	-40.88
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1F	REAL250004838678	0	29	-1.0	-56.11	279.20	3.49	-52.62
C#CCCS(=O)(=O)[N-]C(=O)CCN1CCCC1=O	REAL250004838679	0	33	-1.0	-54.11	301.70	1.43	-52.68
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=CC=C1C	REAL250004838680	0	35	-1.0	-49.09	313.80	4.51	-44.58
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C(F)F)N(C)N=C1	REAL250004838681	0	29	-1.0	-49.26	280.09	1.05	-48.21
C#CCCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=C(C)C=C1	REAL250004838682	0	38	-1.0	-50.22	329.65	4.95	-45.27
C#CCCS(=O)(=O)[N-]C(=O)CNC(=O)CCC(C)C	REAL250004838683	0	38	-1.0	-44.07	335.15	0.92	-43.15
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC(C)C	REAL250004838684	0	36	-1.0	-58.44	320.37	4.69	-53.75
C#CCCS(=O)(=O)[N-]C(=O)CC1CC2CCC1C2	REAL250004838685	0	36	-1.0	-48.78	300.46	3.91	-44.87
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CS1	REAL250004838686	0	30	-1.0	-52.03	290.04	3.75	-48.28
C#CCCS(=O)(=O)[N-]C(=O)CCCN1C=CC=N1	REAL250004838687	0	32	-1.0	-53.90	299.51	2.13	-51.77
C#CCCS(=O)(=O)[N-]C(=O)C(C)OCCOCC	REAL250004838688	0	36	-1.0	-54.99	325.89	1.51	-53.48
C#CCCS(=O)(=O)[N-]C(=O)C1=C(OC)C=CS1	REAL250004838689	0	27	-1.0	-58.25	272.63	1.90	-56.35
C#CCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(C)C=C1	REAL250004838690	0	35	-1.0	-49.18	313.96	4.54	-44.64
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)NC)N=C1	REAL250004838691	0	32	-1.0	-46.28	307.08	-0.69	-46.97
C#CCCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=C(F)C=C1	REAL250004838692	0	35	-1.0	-46.81	314.64	4.33	-42.48
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(Cl)=C1	REAL250004838693	0	29	-1.0	-48.70	288.67	3.86	-44.84
C#CCCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCOC2)S1	REAL250004838694	0	31	-1.0	-51.23	299.02	1.91	-49.32
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CN(C)C1=O	REAL250004838695	0	29	-1.0	-67.76	276.20	1.90	-65.86
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(F)F)=C1	REAL250004838696	0	29	-1.0	-57.29	287.40	3.70	-53.59
C#CCCS(=O)(=O)[N-]C(=O)CC(CC)C1=CC=CC=C1	REAL250004838697	0	38	-1.0	-47.27	330.83	5.21	-42.06
C#CCCS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C21	REAL250004838698	0	33	-1.0	-49.17	297.93	4.42	-44.75
C#CCCS(=O)(=O)[N-]C(=O)CCNC(=O)OC	REAL250004838699	0	30	-1.0	-49.86	287.24	-1.91	-51.77
C#CCCS(=O)(=O)[N-]C(=O)C1CCCN(C(C)=O)C1	REAL250004838700	0	36	-1.0	-54.92	311.56	1.63	-53.29
C#CCCS(=O)(=O)[N-]C(=O)CN1N=CC2=CC=CC=C21	REAL250004838701	0	32	-1.0	-54.74	304.31	2.96	-51.78
C#CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1C	REAL250004838702	0	35	-1.0	-47.53	312.40	4.63	-42.90
C#CCCS(=O)(=O)[N-]C(=O)CCCN(C)C(=O)OC	REAL250004838703	0	36	-1.0	-53.76	328.66	1.49	-52.27
C#CCCS(=O)(=O)[N-]C(=O)CCCNC(=O)OC	REAL250004838704	0	33	-1.0	-47.51	308.74	-1.11	-48.62
C#CCCS(=O)(=O)[N-]C(=O)C1=C(SC)C=CS1	REAL250004838705	0	27	-1.0	-54.03	281.70	2.68	-51.35
C#CCCS(=O)(=O)[N-]C(=O)CC1=CCCCC1	REAL250004838706	0	33	-1.0	-48.02	291.51	3.58	-44.44
C#CCCS(=O)(=O)[N-]C(=O)CCCC(C)(C)C	REAL250004838707	0	37	-1.0	-47.02	313.84	3.60	-43.42
C#CCCS(=O)(=O)[N-]C(=O)CCSCC(=O)OC	REAL250004838708	0	32	-1.0	-46.98	315.60	2.52	-44.46
C#CCCS(=O)(=O)[N-]C(=O)CC(CC)C(C)C	REAL250004838709	0	37	-1.0	-47.10	303.81	3.32	-43.78
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)S1	REAL250004838710	0	29	-1.0	-49.16	292.50	2.24	-46.92
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)N=NN2C	REAL250004838711	0	31	-1.0	-53.08	297.18	1.23	-51.85
C#CCCS(=O)(=O)[N-]C(=O)C(C)(OC)C1=CC=CC=C1	REAL250004838712	0	36	-1.0	-51.07	316.19	2.71	-48.36
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(C)=C1	REAL250004838713	0	29	-1.0	-46.74	279.93	3.47	-43.27
C#CCCS(=O)(=O)[N-]C(=O)C1=C(OC)N(C)N=C1C	REAL250004838714	0	33	-1.0	-53.97	312.84	-0.21	-54.18
C#CCCS(=O)(=O)[N-]C(=O)COCC1CCCO1	REAL250004838715	0	34	-1.0	-54.84	307.26	1.06	-53.78
C#CCCS(=O)(=O)[N-]C(=O)C1=COC2=CC=CC=C12	REAL250004838716	0	29	-1.0	-54.71	281.36	3.01	-51.70
C#CCCS(=O)(=O)[N-]C(=O)C1COC2=CC=CC=C21	REAL250004838717	0	31	-1.0	-48.29	287.44	2.32	-45.97
C#CCCS(=O)(=O)[N-]C(=O)[C@@H](NC(=O)OC)C(C)C	REAL250004838718	0	36	-1.0	-43.51	314.00	0.09	-43.42
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OCC)C(C)=C1	REAL250004838719	0	36	-1.0	-51.06	324.56	3.75	-47.31
C#CCCS(=O)(=O)[N-]C(=O)C=CC1CCOCC1	REAL250004838720	0	34	-1.0	-49.45	303.67	1.88	-47.57
C#CCCS(=O)(=O)[N-]C(=O)CCCS(C)(=O)=O	REAL250004838721	0	31	-1.0	-60.97	300.75	-1.31	-62.28
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C	REAL250004838722	0	29	-1.0	-51.82	275.78	1.04	-50.78
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(SC)O1	REAL250004838723	0	27	-1.0	-49.30	279.04	1.85	-47.45
C#CCCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=CC=C1	REAL250004838724	0	35	-1.0	-47.80	313.39	4.62	-43.18
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)N(C)C1=O	REAL250004838725	0	32	-1.0	-52.36	301.00	1.28	-51.08
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(CC)N=C1	REAL250004838726	0	29	-1.0	-50.46	279.18	1.34	-49.12
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C(OC)N=C1	REAL250004838727	0	28	-1.0	-44.05	275.25	-2.54	-46.59
C#CCCS(=O)(=O)[N-]C(=O)CCCN1C=CC=CC1=O	REAL250004838728	0	35	-1.0	-58.69	322.33	3.23	-55.46
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)N=C1	REAL250004838729	0	28	-1.0	-45.45	287.33	1.99	-43.46
C#CCCS(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=C1	REAL250004838730	0	28	-1.0	-44.62	274.25	4.06	-40.56
C#CCCS(=O)(=O)[N-]C(=O)C1(C(=O)NC)CCC1	REAL250004838731	0	33	-1.0	-47.30	296.23	0.35	-46.95
C#CCCS(=O)(=O)[N-]C(=O)COC1CCCCC1C	REAL250004838732	0	39	-1.0	-51.49	329.81	4.00	-47.49
C#CCCS(=O)(=O)[N-]C(=O)CCCC(=O)NC(C)C	REAL250004838733	0	38	-1.0	-57.76	338.83	1.11	-56.65
C#CCCS(=O)(=O)[N-]C(=O)CC1CCOCC1	REAL250004838734	0	33	-1.0	-46.27	286.52	1.21	-45.06
C#CCCS(=O)(=O)[N-]C(=O)C(CC)CC1=CC=CC=C1	REAL250004838735	0	38	-1.0	-51.25	332.28	5.20	-46.05
C#CCCS(=O)(=O)[N-]C(=O)C(CCC)CC1CCCC1	REAL250004838736	0	44	-1.0	-47.82	355.85	6.29	-41.53
C#CCCS(=O)(=O)[N-]C(=O)C(NC(=O)OC)C(C)C	REAL250004838737	0	36	-1.0	-44.31	316.76	-0.22	-44.53
C#CCCS(=O)(=O)[N-]C(=O)CCC1=CSC=N1	REAL250004838738	0	28	-1.0	-48.83	281.32	1.18	-47.65
C#CCCS(=O)(=O)[N-]C(=O)C1=CN2C(C)=NN=C2C=C1	REAL250004838739	0	31	-1.0	-45.07	296.10	3.89	-41.18
C#CCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1F	REAL250004838740	0	32	-1.0	-48.69	297.58	3.89	-44.80
C#CCCS(=O)(=O)[N-]C(=O)C1=NC=CC2=CC=CC=C21	REAL250004838741	0	31	-1.0	-56.84	289.94	3.06	-53.78
C#CCCS(=O)(=O)[N-]C(=O)CCCC(=O)NCC	REAL250004838742	0	35	-1.0	-57.46	318.21	0.31	-57.15
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C=C1C	REAL250004838743	0	33	-1.0	-49.59	298.67	2.70	-46.89
C#CCCS(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=CC=C1	REAL250004838744	0	34	-1.0	-47.77	317.25	3.98	-43.79
C#CCCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C21	REAL250004838745	0	30	-1.0	-49.80	280.68	3.91	-45.89
C#CCCS(=O)(=O)[N-]C(=O)C1CCCC(C)C1	REAL250004838746	0	35	-1.0	-48.57	298.63	3.52	-45.05
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1[N+](=O)[O-]	REAL250004838747	0	31	-1.0	-60.60	298.94	4.90	-55.70
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)OC=N1	REAL250004838748	0	31	-1.0	-53.19	289.97	-0.62	-53.81
C#CCCS(=O)(=O)[N-]C(=O)CCC1=CN(C)N=C1C	REAL250004838749	0	35	-1.0	-49.31	320.55	2.50	-46.81
C#CCCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=CC(F)=C1	REAL250004838750	0	35	-1.0	-46.40	316.87	4.62	-41.78
C#CCCS(=O)(=O)[N-]C(=O)C(CC)CC1CCCCC1	REAL250004838751	0	44	-1.0	-48.39	350.38	6.14	-42.25
C#CCCS(=O)(=O)[N-]C(=O)CCC1=CSC(C)=N1	REAL250004838752	0	31	-1.0	-49.23	303.27	1.88	-47.35
C#CCCS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CC=C1C	REAL250004838753	0	36	-1.0	-49.03	323.09	5.17	-43.86
C#CCCS(=O)(=O)[N-]C(=O)COC1CCOCC1	REAL250004838754	0	34	-1.0	-50.77	303.28	0.86	-49.91
C#CCCS(=O)(=O)[N-]C(=O)CC(CC)CCCC	REAL250004838755	0	40	-1.0	-47.56	333.09	4.51	-43.05
C#CCCS(=O)(=O)[N-]C(=O)CC1CCC2=CC=CC=C21	REAL250004838756	0	36	-1.0	-47.83	317.07	5.08	-42.75
C#CCCS(=O)(=O)[N-]C(=O)COC1CCCC(C)C1	REAL250004838757	0	39	-1.0	-51.58	330.85	3.96	-47.62
C#CCCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=CC=C1C	REAL250004838758	0	38	-1.0	-46.85	327.90	5.10	-41.75
C#CCCS(=O)(=O)[N-]C(=O)C1CSC2=CC=CC=C21	REAL250004838759	0	31	-1.0	-49.45	298.31	4.13	-45.32
C#CCCS(=O)(=O)[N-]C(=O)C1CCSCC1	REAL250004838760	0	30	-1.0	-45.50	277.18	2.66	-42.84
C#CCCS(=O)(=O)[N-]C(=O)C1=NN(C(C)C)C=C1	REAL250004838761	0	32	-1.0	-57.68	297.10	1.79	-55.89
C#CCCS(=O)(=O)[N-]C(=O)C(C)CC1CCCCC1	REAL250004838762	0	41	-1.0	-47.87	334.56	4.82	-43.05
C#CCCS(=O)(=O)[N-]C(=O)CC1CCC(C)CC1	REAL250004838763	0	38	-1.0	-47.62	309.27	3.99	-43.63
C#CCCS(=O)(=O)[N-]C(=O)COCC1=NC(C)=NO1	REAL250004838764	0	31	-1.0	-53.22	301.67	-0.77	-53.99
C#CCCS(=O)(=O)[N-]C(=O)C(C)CC1CCCC1	REAL250004838765	0	38	-1.0	-48.25	318.13	4.25	-44.00
C#CCCS(=O)(=O)[N-]C(=O)C(CC)CC1CCCC1	REAL250004838766	0	41	-1.0	-47.94	333.98	5.56	-42.38
C#CCCS(=O)(=O)[N-]C(=O)CCC1CCCCO1	REAL250004838767	0	36	-1.0	-48.31	311.62	2.28	-46.03
C#CCCS(=O)(=O)[N-]C(=O)C(CC)OC1CCCC1	REAL250004838768	0	39	-1.0	-51.96	329.91	3.95	-48.01
C#CCCS(=O)(=O)[N-]C(=O)C(C)OC1CCCCC1	REAL250004838769	0	39	-1.0	-51.29	332.78	3.96	-47.33
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1CC	REAL250004838770	0	33	-1.0	-44.13	300.25	2.00	-42.13
C#CCCS(=O)(=O)[N-]C(=O)C(CC)CCCCCC	REAL250004838771	0	43	-1.0	-47.92	357.84	5.48	-42.44
C#CCCS(=O)(=O)[N-]C(=O)C(C)OC1CCCC1	REAL250004838772	0	36	-1.0	-51.26	315.83	3.35	-47.91
C#CCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(OC)C=C1	REAL250004838773	0	36	-1.0	-49.26	322.03	3.16	-46.10
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1C(C)C	REAL250004838774	0	36	-1.0	-44.89	320.41	2.79	-42.10
C#CCCS(=O)(=O)[N-]C(=O)C1CC2CCC1O2	REAL250004838775	0	31	-1.0	-45.22	269.03	0.66	-44.56
C#CCCS(=O)(=O)[N-]C(=O)C1=C(OC)C=C(C)S1	REAL250004838776	0	30	-1.0	-58.99	294.45	2.69	-56.30
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)NC)=C1	REAL250004838777	0	33	-1.0	-62.74	309.68	1.06	-61.68
C#CCCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC(F)=C2)CC1	REAL250004838778	0	33	-1.0	-46.74	303.16	5.25	-41.49
C#CCCS(=O)(=O)[N-]C(=O)C1=C(CC)N(CC)N=N1	REAL250004838779	0	34	-1.0	-53.61	312.46	1.03	-52.58
C#CCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC(F)=C1	REAL250004838780	0	32	-1.0	-45.69	298.97	3.94	-41.75
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=N1	REAL250004838781	0	28	-1.0	-53.09	268.27	-0.58	-53.67
C#CCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CS1	REAL250004838782	0	29	-1.0	-47.54	284.50	3.08	-44.46
C#CCCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2F)CC1	REAL250004838783	0	33	-1.0	-53.82	311.76	4.70	-49.12
C#CCCS(=O)(=O)[N-]C(=O)C1=CC2=C(C=CO2)S1	REAL250004838784	0	26	-1.0	-51.44	271.94	2.02	-49.42
C#CCCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=CC=C1F	REAL250004838785	0	35	-1.0	-51.21	320.12	4.67	-46.54
C#CCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC(C)=C1	REAL250004838786	0	35	-1.0	-49.26	313.96	4.53	-44.73
C#CCCS(=O)(=O)[N-]C(=O)C(C)C1=CSC=C1	REAL250004838787	0	29	-1.0	-47.28	283.61	2.90	-44.38
C#CCCS(=O)(=O)[N-]C(=O)C(SC)C1=CC=CC=C1	REAL250004838788	0	33	-1.0	-51.31	315.40	4.32	-46.99
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(OCC)=C1	REAL250004838789	0	32	-1.0	-49.22	302.46	0.42	-48.80
C#CCCS(=O)(=O)[N-]C(=O)C1=C(CC)OC=N1	REAL250004838790	0	28	-1.0	-52.77	269.97	-1.25	-54.02
C#CCCS(=O)(=O)[N-]C(=O)C1CC2COCC(C1)C2=O	REAL250004838791	0	36	-1.0	-46.24	304.58	2.26	-43.98
C#CCCS(=O)(=O)[N-]C(=O)CCSCCCC	REAL250004838792	0	35	-1.0	-44.56	324.81	4.07	-40.49
C#CCCS(=O)(=O)[N-]C(=O)C(C)(C)CC1=CC=CC=C1	REAL250004838793	0	38	-1.0	-48.27	328.61	4.96	-43.31
C#CCCS(=O)(=O)[N-]C(=O)C=CC1CCCCC1	REAL250004838794	0	36	-1.0	-48.92	312.72	4.27	-44.65
C#CCCS(=O)(=O)[N-]C(=O)CCCCSC	REAL250004838795	0	32	-1.0	-45.99	303.35	3.15	-42.84
C#CCCS(=O)(=O)[N-]C(=O)C(C)CC1=C(C)ON=C1C	REAL250004838796	0	37	-1.0	-45.28	325.53	3.18	-42.10
C#CCCS(=O)(=O)[N-]C(=O)C1=C2C=CN(C)C2=CC=C1	REAL250004838797	0	33	-1.0	-61.02	304.76	4.49	-56.53
C#CCCS(=O)(=O)[N-]C(=O)CCCC(=O)NCCC	REAL250004838798	0	38	-1.0	-57.62	339.71	1.07	-56.55
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C(C)=O)=CS1	REAL250004838799	0	28	-1.0	-58.23	286.21	2.12	-56.11
C#CCCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2C(C)=N1	REAL250004838800	0	32	-1.0	-66.70	301.22	3.71	-62.99
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(CC)N=C1C(C)C	REAL250004838801	0	38	-1.0	-52.81	338.77	3.20	-49.61
C#CCCS(=O)(=O)[N-]C(=O)CCCOC1=CC=CN=C1	REAL250004838802	0	35	-1.0	-49.66	321.87	1.96	-47.70
C#CCCS(=O)(=O)[N-]C(=O)C1CCC(C)CC1	REAL250004838803	0	35	-1.0	-48.61	292.10	3.33	-45.28
C#CCCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=C1	REAL250004838804	0	29	-1.0	-57.91	280.12	2.43	-55.48
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(CCC(C)C)N=N1	REAL250004838805	0	37	-1.0	-51.01	334.74	1.88	-49.13
C#CCCS(=O)(=O)[N-]C(=O)C1CCCCCCC1	REAL250004838806	0	38	-1.0	-49.06	299.15	3.79	-45.27
C#CCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CO1	REAL250004838807	0	29	-1.0	-50.52	276.47	2.56	-47.96
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(F)=C1	REAL250004838808	0	29	-1.0	-48.39	281.06	3.50	-44.89
C#CCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC(Cl)=C1	REAL250004838809	0	32	-1.0	-45.61	309.30	4.38	-41.23
C#CCCS(=O)(=O)[N-]C(=O)CCC1CCC(C)O1	REAL250004838810	0	36	-1.0	-48.92	314.99	2.20	-46.72
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C(CCC)S1	REAL250004838811	0	31	-1.0	-48.36	304.29	2.10	-46.26
C#CCCS(=O)(=O)[N-]C(=O)C(C)CCCCCC	REAL250004838812	0	40	-1.0	-47.38	340.28	4.77	-42.61
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C2C=CSC2=C1	REAL250004838813	0	28	-1.0	-48.97	284.90	2.21	-46.76
C#CCCS(=O)(=O)[N-]C(=O)CCC1CCOCC1	REAL250004838814	0	36	-1.0	-47.68	308.94	1.94	-45.74
C#CCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(C)O1	REAL250004838815	0	32	-1.0	-51.85	298.38	3.37	-48.48
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1OCC	REAL250004838816	0	33	-1.0	-53.15	310.49	4.20	-48.95
C#CCCS(=O)(=O)[N-]C(=O)CCCC1CCCC1	REAL250004838817	0	38	-1.0	-46.96	323.72	4.55	-42.41
C#CCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(C2CC2)=C1	REAL250004838818	0	33	-1.0	-58.76	307.40	2.41	-56.35
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=CC=C1C	REAL250004838819	0	28	-1.0	-48.28	264.45	1.62	-46.66
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1Cl	REAL250004838820	0	26	-1.0	-50.42	271.63	3.29	-47.13
C#CCCS(=O)(=O)[N-]C(=O)CC(C)CCCCC	REAL250004838821	0	40	-1.0	-46.21	336.56	4.68	-41.53
C#CCCS(=O)(=O)[N-]C(=O)C(C)C1CCCC1	REAL250004838822	0	35	-1.0	-48.51	297.50	3.52	-44.99
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1F	REAL250004838823	0	29	-1.0	-55.71	279.20	3.50	-52.21
C#CCCS(=O)(=O)[N-]C(=O)C1=CSC=C1C	REAL250004838824	0	26	-1.0	-50.10	261.30	2.28	-47.82
C#CCCS(=O)(=O)[N-]C(=O)C(C1=CC=CC=C1)C(C)C	REAL250004838825	0	38	-1.0	-48.24	327.07	5.71	-42.53
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC(F)=CC=C1F	REAL250004838826	0	29	-1.0	-47.75	287.49	3.45	-44.30
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)S1	REAL250004838827	0	24	-1.0	-44.18	266.05	2.28	-41.90
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C)O1	REAL250004838828	0	29	-1.0	-52.34	275.47	2.14	-50.20
C#CCCS(=O)(=O)[N-]C(=O)C(C)(C)OC1=CC=CC=C1	REAL250004838829	0	36	-1.0	-49.75	312.83	3.95	-45.80
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(CC(N)=O)N=N1	REAL250004838830	0	29	-1.0	-63.05	289.68	-3.98	-67.03
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OCC#C)C=C1	REAL250004838831	0	32	-1.0	-51.51	310.29	3.56	-47.95
C#CCCS(=O)(=O)[N-]C(=O)CCCOCC=C	REAL250004838832	0	33	-1.0	-48.59	305.54	1.75	-46.84
C#CCCS(=O)(=O)[N-]C(=O)C1CC1C1CCCCC1	REAL250004838833	0	39	-1.0	-49.54	329.60	5.03	-44.51
C#CCCS(=O)(=O)[N-]C(=O)CCNC(=O)CC(C)C	REAL250004838834	0	38	-1.0	-53.23	334.94	0.86	-52.37
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CN=CC=C21	REAL250004838835	0	31	-1.0	-55.07	289.04	3.20	-51.87
C#CCCS(=O)(=O)[N-]C(=O)CCC(F)(F)F	REAL250004838836	0	25	-1.0	-41.84	255.24	1.53	-40.31
C#CCCS(=O)(=O)[N-]C(=O)CC1CCCCCC1	REAL250004838837	0	38	-1.0	-47.43	307.19	3.98	-43.45
C#CCCS(=O)(=O)[N-]C(=O)C(C)C1=CN(C)N=C1	REAL250004838838	0	32	-1.0	-52.03	297.38	1.69	-50.34
C#CCCS(=O)(=O)[N-]C(=O)C(C)(C)CCCCC	REAL250004838839	0	40	-1.0	-48.59	334.76	4.39	-44.20
C#CCCS(=O)(=O)[N-]C(=O)CCC1=COC=C1	REAL250004838840	0	29	-1.0	-47.76	277.76	2.11	-45.65
C#CCCS(=O)(=O)[N-]C(=O)C(C)(C)CC(C)C	REAL250004838841	0	37	-1.0	-47.05	303.50	3.42	-43.63
C#CCCS(=O)(=O)[N-]C(=O)CCC1CCCOC1	REAL250004838842	0	36	-1.0	-46.64	308.86	1.95	-44.69
C#CCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1C	REAL250004838843	0	28	-1.0	-53.90	265.12	1.49	-52.41
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C2C(=C1)C=NN2C	REAL250004838844	0	31	-1.0	-47.56	297.72	1.91	-45.65
C#CCCS(=O)(=O)[N-]C(=O)CCOC1CCOCC1	REAL250004838845	0	37	-1.0	-45.33	324.24	0.68	-44.65
C#CCCS(=O)(=O)[N-]C(=O)C1C(C)(C)C1(C)C	REAL250004838846	0	35	-1.0	-48.53	297.83	3.96	-44.57
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(F)C=C1F	REAL250004838847	0	29	-1.0	-49.43	284.47	3.53	-45.90
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C(F)F)ON=C1C	REAL250004838848	0	28	-1.0	-49.75	287.55	1.81	-47.94
C#CCCS(=O)(=O)[N-]C(=O)CCC1CCOC1	REAL250004838849	0	33	-1.0	-46.53	292.30	1.18	-45.35
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C#N)=CS1	REAL250004838850	0	24	-1.0	-47.77	265.37	2.09	-45.68
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C(C)C)=NN1C	REAL250004838851	0	35	-1.0	-47.76	314.37	2.79	-44.97
C#CCCS(=O)(=O)[N-]C(=O)CCC1=NN=C(C(C)C)O1	REAL250004838852	0	36	-1.0	-46.85	331.43	-1.56	-48.41
C#CCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(C(C)C)=C1	REAL250004838853	0	35	-1.0	-58.38	316.53	2.15	-56.23
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(OC)=CS1	REAL250004838854	0	27	-1.0	-49.96	274.93	1.03	-48.93
C#CCCS(=O)(=O)[N-]C(=O)C1(C)CCN(C(C)=O)C1	REAL250004838855	0	36	-1.0	-51.28	316.38	1.37	-49.91
C#CCCS(=O)(=O)[N-]C(=O)CCCCCC(C)C	REAL250004838856	0	40	-1.0	-46.55	340.67	4.77	-41.78
C#CCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(C)O1	REAL250004838857	0	32	-1.0	-47.40	299.69	3.09	-44.31
C#CCCS(=O)(=O)[N-]C(=O)CCCC1=CC=C(C)S1	REAL250004838858	0	35	-1.0	-48.37	330.63	4.83	-43.54
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=N1	REAL250004838859	0	29	-1.0	-52.12	281.27	-0.61	-52.73
C#CCCS(=O)(=O)[N-]C(=O)COC1CCOC1	REAL250004838860	0	31	-1.0	-52.77	285.64	0.04	-52.73
C#CCCS(=O)(=O)[N-]C(=O)C1CC12CCCC2	REAL250004838861	0	33	-1.0	-50.26	291.42	3.58	-46.68
C#CCCS(=O)(=O)[N-]C(=O)C=CSCC1=CC=CO1	REAL250004838862	0	31	-1.0	-49.54	313.39	3.30	-46.24
C#CCCS(=O)(=O)[N-]C(=O)C1CC(F)(F)C1	REAL250004838863	0	26	-1.0	-42.92	255.58	1.83	-41.09
C#CCCS(=O)(=O)[N-]C(=O)C1=C2CCCCC2=NN1C	REAL250004838864	0	36	-1.0	-49.86	313.42	3.32	-46.54
C#CCCS(=O)(=O)[N-]C(=O)C1(CCOC)CCCC1	REAL250004838865	0	39	-1.0	-48.21	326.04	3.09	-45.12
C#CCCS(=O)(=O)[N-]C(=O)C(CC)(CC)CC	REAL250004838866	0	37	-1.0	-49.95	302.14	3.02	-46.93
C#CCCS(=O)(=O)[N-]C(=O)C1(CCOC)CCC1	REAL250004838867	0	36	-1.0	-49.68	312.41	1.76	-47.92
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)CC)C=C1	REAL250004838868	0	38	-1.0	-51.14	331.85	5.34	-45.80
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1F	REAL250004838869	0	26	-1.0	-53.76	273.98	3.32	-50.44
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)(C)C)S1	REAL250004838870	0	35	-1.0	-51.35	324.84	4.33	-47.02
C#CCCS(=O)(=O)[N-]C(=O)CC1=C(CC)ON=C1CC	REAL250004838871	0	37	-1.0	-48.16	334.58	3.63	-44.53
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=C1F	REAL250004838872	0	29	-1.0	-46.77	287.49	3.46	-43.31
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C(F)=C1	REAL250004838873	0	29	-1.0	-44.65	288.33	3.47	-41.18
C#CCCS(=O)(=O)[N-]C(=O)CC1=C(F)C=CC=C1F	REAL250004838874	0	29	-1.0	-52.13	286.26	3.41	-48.72
C#CCCS(=O)(=O)[N-]C(=O)C1CC1CC1=CC=CC=C1	REAL250004838875	0	36	-1.0	-50.72	328.81	5.61	-45.11
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(F)=C1F	REAL250004838876	0	29	-1.0	-50.92	287.37	3.45	-47.47
C#CCCS(=O)(=O)[N-]C(=O)CCOC(C)CC(C)C	REAL250004838877	0	41	-1.0	-45.53	350.92	3.29	-42.24
C#CCCS(=O)(=O)[N-]C(=O)CC1CCCCO1	REAL250004838878	0	33	-1.0	-50.88	289.74	2.22	-48.66
C#CCCS(=O)(=O)[N-]C(=O)CCC(=O)N(CC)CC	REAL250004838879	0	38	-1.0	-48.27	334.77	2.56	-45.71
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(OC)=C1	REAL250004838880	0	30	-1.0	-46.84	288.94	2.13	-44.71
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(Cl)=C1	REAL250004838881	0	29	-1.0	-48.50	291.38	3.93	-44.57
C#CCCS(=O)(=O)[N-]C(=O)CCSC1=CC=CC=N1	REAL250004838882	0	32	-1.0	-51.52	313.90	3.03	-48.49
C#CCCS(=O)(=O)[N-]C(=O)C1=NN(C2CCCC2)C=C1	REAL250004838883	0	36	-1.0	-56.71	319.86	3.07	-53.64
C#CCCS(=O)(=O)[N-]C(=O)C1(CC(C)C)CCCC1	REAL250004838884	0	41	-1.0	-48.81	327.12	4.53	-44.28
C#CCCS(=O)(=O)[N-]C(=O)C(CCCCC)C(C)C	REAL250004838885	0	43	-1.0	-47.25	350.31	5.61	-41.64
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C1CCCC1	REAL250004838886	0	36	-1.0	-48.14	317.38	3.87	-44.27
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C(C)C	REAL250004838887	0	32	-1.0	-47.69	293.89	2.54	-45.15
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=CN=C1	REAL250004838888	0	28	-1.0	-47.99	270.46	1.57	-46.42
C#CCCS(=O)(=O)[N-]C(=O)C1(CCOCC)CCC1	REAL250004838889	0	39	-1.0	-50.04	334.26	2.73	-47.31
C#CCCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)CC1	REAL250004838890	0	38	-1.0	-48.40	311.75	3.80	-44.60
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1CC	REAL250004838891	0	32	-1.0	-50.32	287.81	4.09	-46.23
C#CCCS(=O)(=O)[N-]C(=O)C1CCNC(=O)C1	REAL250004838892	0	30	-1.0	-47.56	274.69	-1.07	-48.63
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C(CC)CC	REAL250004838893	0	38	-1.0	-48.08	332.91	4.05	-44.03
C#CCCS(=O)(=O)[N-]C(=O)CCC1=NC(C)=NO1	REAL250004838894	0	30	-1.0	-44.18	288.60	-0.25	-44.43
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1C	REAL250004838895	0	28	-1.0	-48.41	264.50	1.58	-46.83
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=CC(OC(C)C)=C1	REAL250004838896	0	35	-1.0	-47.16	317.68	1.83	-45.33
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)OC)O1	REAL250004838897	0	29	-1.0	-46.33	292.63	1.50	-44.83
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(F)=C(C)C=C1F	REAL250004838898	0	29	-1.0	-51.00	284.48	3.54	-47.46
C#CCCS(=O)(=O)[N-]C(=O)C1=NN(C(CC)CC)C=C1	REAL250004838899	0	38	-1.0	-57.67	335.69	3.30	-54.37
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(OC(C)C)=C1	REAL250004838900	0	35	-1.0	-49.72	322.60	1.34	-48.38
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)NC)=N1	REAL250004838901	0	32	-1.0	-49.62	307.97	-0.81	-50.43
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)C)=N1	REAL250004838902	0	34	-1.0	-55.32	309.20	2.71	-52.61
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)N(CCC)N=C1C	REAL250004838903	0	38	-1.0	-52.71	341.75	3.06	-49.65
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=CC(F)=C1	REAL250004838904	0	25	-1.0	-44.68	254.64	1.05	-43.63
C#CCCS(=O)(=O)[N-]C(=O)C1(CCC)CCC1	REAL250004838905	0	35	-1.0	-50.56	300.22	3.46	-47.10
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C)=C1	REAL250004838906	0	28	-1.0	-49.24	269.67	1.62	-47.62
C#CCCS(=O)(=O)[N-]C(=O)C(C)SC1=CC=CC=N1	REAL250004838907	0	32	-1.0	-51.28	309.06	3.19	-48.09
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C(C)=C1	REAL250004838908	0	29	-1.0	-47.11	288.67	3.86	-43.25
C#CCCS(=O)(=O)[N-]C(=O)CC1CCC(C)C1	REAL250004838909	0	35	-1.0	-47.34	298.94	3.60	-43.74
C#CCCS(=O)(=O)[N-]C(=O)C=C1CCC(C)C1	REAL250004838910	0	33	-1.0	-49.82	290.92	3.57	-46.25
C#CCCS(=O)(=O)[N-]C(=O)CNC(=O)C1=CC=CC=C1	REAL250004838911	0	33	-1.0	-46.46	309.98	1.17	-45.29
C#CCCS(=O)(=O)[N-]C(=O)CCC1=NN=CN1	REAL250004838912	0	28	-1.0	-50.52	271.02	1.56	-48.96
C#CCCS(=O)(=O)[N-]C(=O)CCC1=NNC=N1	REAL250004838912	1	28	-1.0	-52.45	271.63	1.17	-51.28
C#CCCS(=O)(=O)[N-]C(=O)CC1CCSCC1	REAL250004838913	0	33	-1.0	-45.38	295.33	3.28	-42.10
C#CCCS(=O)(=O)[N-]C(=O)CC(OCC)C(C)C	REAL250004838914	0	38	-1.0	-49.39	324.76	3.06	-46.33
C#CCCS(=O)(=O)[N-]C(=O)CN1C=C(C2CC2)N=N1	REAL250004838915	0	32	-1.0	-55.07	301.57	1.57	-53.50
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)O1	REAL250004838916	0	29	-1.0	-52.74	278.68	2.16	-50.58
C#CCCS(=O)(=O)[N-]C(=O)C(C)CC(=O)OC	REAL250004838917	0	31	-1.0	-44.86	287.42	1.68	-43.18
C#CCCS(=O)(=O)[N-]C(=O)C(CC=C)CC=C	REAL250004838918	0	33	-1.0	-46.68	299.81	3.88	-42.80
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2SC=CC2=C1	REAL250004838919	0	29	-1.0	-50.06	290.11	4.14	-45.92
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)S1	REAL250004838920	0	30	-1.0	-51.02	296.09	4.01	-47.01
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC(Cl)=C1	REAL250004838921	0	26	-1.0	-44.04	276.39	3.35	-40.69
C#CCCS(=O)(=O)[N-]C(=O)C1CCC(CC)O1	REAL250004838922	0	33	-1.0	-52.63	293.85	2.40	-50.23
C#CCCS(=O)(=O)[N-]C(=O)C1(CC)CCCC1	REAL250004838923	0	35	-1.0	-48.14	291.28	4.06	-44.08
C#CCCS(=O)(=O)[N-]C(=O)C1(CC(C)C)CCC1	REAL250004838924	0	38	-1.0	-49.64	311.94	4.09	-45.55
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1F	REAL250004838925	0	29	-1.0	-56.87	278.10	3.46	-53.41
C#CCCS(=O)(=O)[N-]C(=O)COC1=C(C)N(C)N=C1C	REAL250004838926	0	36	-1.0	-53.01	332.48	2.09	-50.92
C#CCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1CC	REAL250004838927	0	31	-1.0	-53.69	283.09	2.18	-51.51
C#CCCS(=O)(=O)[N-]C(=O)C(C1CC1)C1CC1	REAL250004838928	0	33	-1.0	-47.88	294.62	4.40	-43.48
C#CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=NN1CC	REAL250004838929	0	33	-1.0	-47.84	309.93	2.38	-45.46
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)N(CC(C)C)N=C1	REAL250004838930	0	38	-1.0	-50.95	327.99	2.83	-48.12
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=N1	REAL250004838931	0	28	-1.0	-54.38	270.53	1.52	-52.86
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)O1	REAL250004838932	0	29	-1.0	-50.20	278.29	2.31	-47.89
C#CCCS(=O)(=O)[N-]C(=O)CSCC(F)(F)F	REAL250004838933	0	26	-1.0	-46.83	279.05	2.13	-44.70
C#CCCS(=O)(=O)[N-]C(=O)C(CCC)C(C)C	REAL250004838934	0	37	-1.0	-46.80	308.31	4.25	-42.55
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(F)C(C)=C1	REAL250004838935	0	32	-1.0	-47.34	300.22	4.10	-43.24
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CN1C(C)C	REAL250004838936	0	33	-1.0	-52.78	297.85	4.11	-48.67
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CC=C1C	REAL250004838937	0	29	-1.0	-47.48	286.01	3.90	-43.58
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1OCC	REAL250004838938	0	32	-1.0	-56.01	300.11	1.49	-54.52
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1OC	REAL250004838939	0	29	-1.0	-55.47	278.26	0.58	-54.89
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OCC)N=C1	REAL250004838940	0	32	-1.0	-46.31	302.20	0.43	-45.88
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C(C)C)CC1	REAL250004838941	0	41	-1.0	-48.07	333.69	4.64	-43.43
C#CCCS(=O)(=O)[N-]C(=O)CN(C)C(=O)C1CC1	REAL250004838942	0	33	-1.0	-55.62	303.49	1.97	-53.65
C#CCCS(=O)(=O)[N-]C(=O)C(CCC)CCC	REAL250004838943	0	37	-1.0	-47.05	313.13	4.47	-42.58
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1Cl	REAL250004838944	0	29	-1.0	-52.24	284.49	3.82	-48.42
C#CCCS(=O)(=O)[N-]C(=O)CC1(C)CCCCC1	REAL250004838945	0	38	-1.0	-46.15	303.40	3.78	-42.37
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)N=CN2C	REAL250004838946	0	32	-1.0	-60.25	301.55	4.10	-56.15
C#CCCS(=O)(=O)[N-]C(=O)C1SCCS1	REAL250004838947	0	25	-1.0	-49.90	260.52	2.08	-47.82
C#CCCS(=O)(=O)[N-]C(=O)C(C)C1CCOCC1	REAL250004838948	0	36	-1.0	-46.79	303.02	1.66	-45.13
C#CCCS(=O)(=O)[N-]C(=O)CN(C)CC1=CC=CC=C1	REAL250004838949	0	37	-1.0	-47.99	326.33	2.41	-45.58
C#CCCS(=O)(=O)[N-]C(=O)CC(C=C)C1=CC=CC=C1	REAL250004838950	0	36	-1.0	-46.38	324.95	5.14	-41.24
C#CCCS(=O)(=O)[N-]C(=O)C1=C(F)C=CC(C)=C1F	REAL250004838951	0	29	-1.0	-59.68	287.58	3.29	-56.39
C#CCCS(=O)(=O)[N-]C(=O)C1CSCCS1	REAL250004838952	0	28	-1.0	-47.75	279.34	2.42	-45.33
C#CCCS(=O)(=O)[N-]C(=O)C1(C(=O)OCC)CC1	REAL250004838953	0	32	-1.0	-47.29	300.54	3.01	-44.28
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C(C)(C)C	REAL250004838954	0	38	-1.0	-49.20	326.80	2.75	-46.45
C#CCCS(=O)(=O)[N-]C(=O)CN(CC)C1=CC=CC=C1	REAL250004838955	0	37	-1.0	-49.19	328.25	4.53	-44.66
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C2C=CC(C)=CN12	REAL250004838956	0	32	-1.0	-55.49	299.03	4.01	-51.48
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C(F)F	REAL250004838957	0	29	-1.0	-56.61	287.50	1.26	-55.35
C#CCCS(=O)(=O)[N-]C(=O)C1(CCOC)CC1	REAL250004838958	0	33	-1.0	-49.11	302.19	1.41	-47.70
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(CCC)N=N1	REAL250004838959	0	31	-1.0	-51.52	295.67	0.59	-50.93
C#CCCS(=O)(=O)[N-]C(=O)C1OCCC2=CC=CC=C21	REAL250004838960	0	34	-1.0	-53.26	302.46	4.23	-49.03
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1C	REAL250004838961	0	29	-1.0	-45.19	275.66	3.46	-41.73
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC(C)C)=N1	REAL250004838962	0	35	-1.0	-52.26	323.26	1.24	-51.02
C#CCCS(=O)(=O)[N-]C(=O)C1CCCC2=C1C=CS2	REAL250004838963	0	33	-1.0	-48.34	301.95	4.53	-43.81
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C(C)C)S1	REAL250004838964	0	31	-1.0	-48.88	303.57	1.92	-46.96
C#CCCS(=O)(=O)[N-]C(=O)COC1(C)CCC1	REAL250004838965	0	33	-1.0	-50.97	292.80	2.40	-48.57
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)N(CCCC)N=C1	REAL250004838966	0	38	-1.0	-50.37	337.99	3.32	-47.05
C#CCCS(=O)(=O)[N-]C(=O)CCCC1=C(C)C=CS1	REAL250004838967	0	35	-1.0	-48.16	327.30	4.59	-43.57
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)O1	REAL250004838968	0	27	-1.0	-46.33	274.30	-2.47	-48.80
C#CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC(C)=C2N1	REAL250004838969	0	33	-1.0	-50.11	307.73	3.15	-46.96
C#CCCS(=O)(=O)[N-]C(=O)C1CCN(C(=O)CC)C1	REAL250004838970	0	36	-1.0	-53.81	319.69	1.72	-52.09
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)N=C1	REAL250004838971	0	34	-1.0	-48.63	308.33	2.81	-45.82
C#CCCS(=O)(=O)[N-]C(=O)C1CC1C1=C(C)C=CS1	REAL250004838972	0	33	-1.0	-48.43	315.31	4.45	-43.98
C#CCCS(=O)(=O)[N-]C(=O)CC1CCC(C)(C)CC1	REAL250004838973	0	41	-1.0	-47.62	329.44	4.49	-43.13
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1C	REAL250004838974	0	29	-1.0	-45.47	285.99	3.91	-41.56
C#CCCS(=O)(=O)[N-]C(=O)CCC(C)C1=CC=CC=C1	REAL250004838975	0	38	-1.0	-48.35	332.79	5.29	-43.06
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OC(=O)N2	REAL250004838976	0	29	-1.0	-62.27	284.53	0.75	-61.52
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(N(C)C)C=C1F	REAL250004838977	0	34	-1.0	-57.20	308.72	3.23	-53.97
C#CCCS(=O)(=O)[N-]C(=O)CCCNC(=O)OCC	REAL250004838978	0	36	-1.0	-47.60	330.61	-0.19	-47.79
C#CCCS(=O)(=O)[N-]C(=O)CC1CCCCC1(C)C	REAL250004838979	0	41	-1.0	-48.13	322.18	4.22	-43.91
C#CCCS(=O)(=O)[N-]C(=O)CC1CSCCS1	REAL250004838980	0	31	-1.0	-48.09	298.03	3.19	-44.90
C#CCCS(=O)(=O)[N-]C(=O)C1=C2CCCCN2N=C1	REAL250004838981	0	33	-1.0	-52.54	296.69	2.07	-50.47
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)SC(C)=N1	REAL250004838982	0	28	-1.0	-53.76	277.94	1.06	-52.70
C#CCCS(=O)(=O)[N-]C(=O)C1=C(CC)N=CS1	REAL250004838983	0	28	-1.0	-48.20	277.89	1.12	-47.08
C#CCCS(=O)(=O)[N-]C(=O)C1CCOC(CCC)C1	REAL250004838984	0	39	-1.0	-47.53	326.21	2.72	-44.81
C#CCCS(=O)(=O)[N-]C(=O)CCCC1=CSC=C1	REAL250004838985	0	32	-1.0	-47.58	308.50	3.87	-43.71
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)=O)=C1	REAL250004838986	0	31	-1.0	-47.71	293.78	3.17	-44.54
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)C=C1	REAL250004838987	0	31	-1.0	-50.46	294.47	3.19	-47.27
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)CC)C=C1	REAL250004838988	0	34	-1.0	-52.03	316.28	4.06	-47.97
C#CCCS(=O)(=O)[N-]C(=O)CCCCCCC(C)=O	REAL250004838989	0	39	-1.0	-50.75	346.31	4.17	-46.58
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)C=C1F	REAL250004838990	0	31	-1.0	-52.39	298.29	3.21	-49.18
C#CCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)C2	REAL250004838991	0	33	-1.0	-50.63	284.14	3.17	-47.46
C#CCCS(=O)(=O)[N-]C(=O)C=CC1=CN=CC=C1C	REAL250004838992	0	32	-1.0	-50.11	298.27	2.62	-47.49
C#CCCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250004838993	0	28	-1.0	-63.64	280.89	1.83	-61.81
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C(=O)OC)C=N1	REAL250004838994	0	30	-1.0	-44.79	299.69	-0.37	-45.16
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(C2CC2)=C1	REAL250004838995	0	32	-1.0	-48.79	298.18	3.03	-45.76
C#CCCS(=O)(=O)[N-]C(=O)[C@H](OC)C1=CC=CC=C1	REAL250004838996	0	33	-1.0	-52.08	307.76	3.41	-48.67
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C)=C1Cl	REAL250004838997	0	32	-1.0	-52.64	301.45	4.35	-48.29
C#CCCS(=O)(=O)[N-]C(=O)C1(CC2=CC=CC=C2)CC1	REAL250004838998	0	36	-1.0	-49.44	309.18	6.00	-43.44
C#CCCS(=O)(=O)[N-]C(=O)C1CCCCS1	REAL250004838999	0	30	-1.0	-50.40	278.54	2.66	-47.74
C#CCCS(=O)(=O)[N-]C(=O)[C@H](CC(C)C)NC(C)=O	REAL250004839000	0	38	-1.0	-44.90	323.43	0.77	-44.13
C#CCCS(=O)(=O)[N-]C(=O)CCCCC(C)CC	REAL250004839001	0	40	-1.0	-46.59	337.41	4.64	-41.95
C#CCCS(=O)(=O)[N-]C(=O)CN(C)C1CCSC1	REAL250004839002	0	35	-1.0	-45.77	310.12	1.10	-44.67
C#CCCS(=O)(=O)[N-]C(=O)C[N@@H+](C)C1CCSC1	REAL250004839002	1	36	0.0	-40.33	311.92	3.30	-37.03
C#CCCS(=O)(=O)[N-]C(=O)C[N@H+](C)C1CCSC1	REAL250004839002	1	36	0.0	-41.34	310.53	3.29	-38.05
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)ON=C1C	REAL250004839003	0	32	-1.0	-48.01	306.06	3.11	-44.90
C#CCCS(=O)(=O)[N-]C(=O)CC1=C(C)C=C(C)C=C1C	REAL250004839004	0	38	-1.0	-49.53	331.12	5.04	-44.49
C#CCCS(=O)(=O)[N-]C(=O)COCCCOC	REAL250004839005	0	33	-1.0	-51.11	305.36	0.46	-50.65
C#CCCS(=O)(=O)[N-]C(=O)C(CC)CCCCC	REAL250004839006	0	40	-1.0	-47.98	336.21	4.68	-43.30
C#CCCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=C(C)C=C1	REAL250004839007	0	38	-1.0	-47.75	334.76	5.29	-42.46
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=N1	REAL250004839008	0	25	-1.0	-51.49	265.96	1.30	-50.19
C#CCCS(=O)(=O)[N-]C(=O)C1CCC(=O)C(C)C1	REAL250004839009	0	34	-1.0	-47.09	296.75	2.47	-44.62
C#CCCS(=O)(=O)[N-]C(=O)C1=NN(C(F)F)C=C1	REAL250004839010	0	26	-1.0	-50.92	270.42	0.64	-50.28
C#CCCS(=O)(=O)[N-]C(=O)CCCCOCCC=C	REAL250004839011	0	39	-1.0	-46.42	348.45	3.32	-43.10
C#CCCS(=O)(=O)[N-]C(=O)C1=NN(C(C)CC)C(C)=C1	REAL250004839012	0	38	-1.0	-59.03	336.86	3.11	-55.92
C#CCCS(=O)(=O)[N-]C(=O)C(F)CC1=CC=CC=C1	REAL250004839013	0	32	-1.0	-47.08	303.51	4.17	-42.91
C#CCCS(=O)(=O)[N-]C(=O)C(C)CCCOC	REAL250004839014	0	35	-1.0	-46.85	309.44	1.51	-45.34
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)N2C=[NH+]C=C2C=C1	REAL250004839015	0	33	0.0	-60.70	303.52	4.82	-55.88
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)N2C=NC=C2C=C1	REAL250004839015	1	32	-1.0	-46.19	294.14	4.46	-41.73
C#CCCS(=O)(=O)[N-]C(=O)CSC1=NN=NN1C	REAL250004839016	0	28	-1.0	-44.44	288.84	-0.05	-44.49
C#CCCS(=O)(=O)[N-]C(=O)CN1CCC2=CC=CC=C21	REAL250004839017	0	35	-1.0	-50.01	313.66	2.83	-47.18
C#CCCS(=O)(=O)[N-]C(=O)CN(C)C1=CC=CC=C1	REAL250004839018	0	34	-1.0	-49.27	306.43	3.60	-45.67
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(SC)=C1	REAL250004839019	0	29	-1.0	-48.88	291.90	2.15	-46.73
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC)C(CC)=C1	REAL250004839020	0	38	-1.0	-53.03	330.16	5.32	-47.71
C#CCCS(=O)(=O)[N-]C(=O)CCC1=CC(C)=CC(C)=C1	REAL250004839021	0	38	-1.0	-47.81	339.84	5.48	-42.33
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)N=C1OC	REAL250004839022	0	32	-1.0	-55.74	299.86	1.19	-54.55
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(=O)NC(C)=C1	REAL250004839023	0	29	-1.0	-55.54	279.40	0.26	-55.28
C#CCCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=CN=C1	REAL250004839024	0	34	-1.0	-47.84	303.33	2.48	-45.36
C#CCCS(=O)(=O)[N-]C(=O)CC(CCC)CCC	REAL250004839025	0	40	-1.0	-47.73	329.28	4.36	-43.37
C#CCCS(=O)(=O)[N-]C(=O)CCCC(F)(F)F	REAL250004839026	0	28	-1.0	-46.88	276.74	2.30	-44.58
C#CCCS(=O)(=O)[N-]C(=O)C=C(CCC)CCC	REAL250004839027	0	38	-1.0	-48.50	324.08	4.51	-43.99
C#CCCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CN=C2C=C1	REAL250004839028	0	30	-1.0	-53.82	289.28	1.21	-52.61
C#CCCS(=O)(=O)[N-]C(=O)C1CCC(=O)CC1C	REAL250004839029	0	34	-1.0	-48.44	299.42	2.52	-45.92
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2N=S=NC2=C1	REAL250004839030	0	27	-1.0	-48.71	277.37	1.12	-47.59
C#CCCS(=O)(=O)[N-]C(=O)C=C1CCSCC1	REAL250004839031	0	31	-1.0	-46.27	286.49	3.04	-43.23
C#CCCS(=O)(=O)[N-]C(=O)CCC(C)SC	REAL250004839032	0	32	-1.0	-48.16	298.08	2.91	-45.25
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(OC)C(C)=C1	REAL250004839033	0	36	-1.0	-50.67	326.75	3.67	-47.00
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C)NC1=O	REAL250004839034	0	32	-1.0	-65.23	293.64	1.24	-63.99
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1C	REAL250004839035	0	30	-1.0	-44.35	281.46	1.32	-43.03
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C)O1	REAL250004839036	0	28	-1.0	-49.19	270.33	-1.31	-50.50
C#CCCS(=O)(=O)[N-]C(=O)CN1N=CN(C)C1=O	REAL250004839037	0	29	-1.0	-60.87	284.23	1.82	-59.05
C#CCCS(=O)(=O)[N-]C(=O)CC1=C(C)C=CC=C1C	REAL250004839038	0	35	-1.0	-49.06	309.72	4.39	-44.67
COC(=O)CCS(=O)(=O)[N-]C(=O)CC1=C(C)C=CO1	REAL250004844461	0	33	-1.0	-49.58	305.10	1.65	-47.93
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844462	0	38	-1.0	-46.12	330.75	2.70	-43.42
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CCC1(C)C	REAL250004844463	0	36	-1.0	-48.91	307.23	2.12	-46.79
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844464	0	37	-1.0	-51.77	314.04	2.02	-49.75
COC(=O)CCS(=O)(=O)[N-]C(=O)C1(C(C)(F)F)CC1	REAL250004844465	0	33	-1.0	-45.46	306.23	2.06	-43.40
COC(=O)CCS(=O)(=O)[N-]C(=O)COCC(F)F	REAL250004844466	0	30	-1.0	-54.53	291.38	0.42	-54.11
CCCC=CC(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844467	0	33	-1.0	-48.51	299.96	2.05	-46.46
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1F	REAL250004844468	0	29	-1.0	-57.82	281.82	0.47	-57.35
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=COC=C1C	REAL250004844469	0	30	-1.0	-51.25	283.02	0.85	-50.40
COCC(OC)C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844470	0	34	-1.0	-47.82	307.24	-0.69	-48.51
CCCC(OCC)C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844471	0	39	-1.0	-48.85	341.08	2.46	-46.39
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CC(OC)C1	REAL250004844472	0	34	-1.0	-47.43	303.89	0.17	-47.26
CCOC(C(=O)[N-]S(=O)(=O)CCC(=O)OC)C1CC1	REAL250004844473	0	37	-1.0	-50.31	327.91	2.65	-47.66
COC(=O)CCS(=O)(=O)[N-]C(=O)C(C)CF	REAL250004844474	0	29	-1.0	-42.25	270.13	0.67	-41.58
COC(=O)CCS(=O)(=O)[N-]C(=O)CC1=CSC=N1	REAL250004844475	0	29	-1.0	-51.57	287.29	0.05	-51.52
COC(=O)CCS(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	REAL250004844476	0	29	-1.0	-46.22	276.22	-3.50	-49.72
COC(=O)CCS(=O)(=O)[N-]C(=O)CN1C=NC=C1C	REAL250004844477	0	33	-1.0	-47.27	305.72	2.45	-44.82
COC(=O)CCS(=O)(=O)[N-]C(=O)CN1C=[NH+]C=C1C	REAL250004844477	1	34	0.0	-43.80	309.14	2.97	-40.83
CCOC1(C(=O)[N-]S(=O)(=O)CCC(=O)OC)CCC1	REAL250004844478	0	37	-1.0	-48.18	320.32	1.09	-47.09
COC(=O)CCS(=O)(=O)[N-]C(=O)C(OC)C1CCC1	REAL250004844479	0	37	-1.0	-48.99	322.84	2.08	-46.91
COC(=O)CCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21	REAL250004844480	0	32	-1.0	-47.20	290.20	0.01	-47.19
COC(=O)CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL250004844481	0	34	-1.0	-47.90	298.05	2.51	-45.39
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004844482	0	34	-1.0	-48.42	302.45	2.54	-45.88
COC(=O)CCS(=O)(=O)[N-]C(=O)CN1N=CC=C1C	REAL250004844483	0	33	-1.0	-50.65	305.78	0.79	-49.86
CCOC(C(=O)[N-]S(=O)(=O)CCC(=O)OC)C(C)C	REAL250004844484	0	39	-1.0	-49.50	332.43	2.59	-46.91
COC(=O)CCS(=O)(=O)[N-]C(=O)[C@@H](NC=O)C(C)C	REAL250004844485	0	36	-1.0	-44.40	309.58	-0.46	-44.86
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CON=C1C	REAL250004844486	0	29	-1.0	-45.34	277.91	0.22	-45.12
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844487	0	32	-1.0	-45.55	299.39	0.95	-44.60
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844488	0	36	-1.0	-45.31	316.70	-0.97	-46.28
COC(=O)CCS(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1	REAL250004844489	0	30	-1.0	-51.72	282.29	1.14	-50.58
COC(=O)CCS(=O)(=O)[N-]C(=O)C1COC(=O)N1C	REAL250004844490	0	32	-1.0	-46.33	295.95	-0.86	-47.19
COC(=O)CCS(=O)(=O)[N-]C(=O)C12CC1CCCC2	REAL250004844491	0	37	-1.0	-50.45	313.38	3.00	-47.45
COC(=O)CCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCC1	REAL250004844492	0	33	-1.0	-52.06	299.75	2.19	-49.87
CCOC(C)(C)C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844493	0	36	-1.0	-50.97	312.10	1.23	-49.74
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CC(C2CC2)C1	REAL250004844494	0	37	-1.0	-49.01	322.55	3.33	-45.68
COC(=O)CCS(=O)(=O)[N-]C(=O)C1(F)CCOCC1	REAL250004844495	0	34	-1.0	-46.03	302.02	0.02	-46.01
COC(=O)CCS(=O)(=O)[N-]C(=O)C1C(C)C1C1CC1	REAL250004844496	0	37	-1.0	-48.67	316.29	3.39	-45.28
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CCCC12CC2	REAL250004844497	0	37	-1.0	-49.49	317.43	2.95	-46.54
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844498	0	36	-1.0	-44.97	315.51	1.63	-43.34
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004844499	0	28	-1.0	-52.72	272.30	-0.70	-53.42
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CC(C)OC1C	REAL250004844500	0	37	-1.0	-45.66	316.01	0.62	-45.04
COCC=CC(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844501	0	31	-1.0	-49.76	290.73	-0.45	-50.21
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=COC(C#N)=C1	REAL250004844502	0	28	-1.0	-44.13	284.97	0.73	-43.40
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=NOC=C1C	REAL250004844503	0	29	-1.0	-53.33	277.15	0.09	-53.24
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CC1C1CC1C	REAL250004844504	0	37	-1.0	-49.31	323.41	3.38	-45.93
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=NN(C)N=N1	REAL250004844505	0	28	-1.0	-51.48	275.10	-2.12	-53.60
COC(=O)CCS(=O)(=O)[N-]C(=O)CC1=CN=C(C)O1	REAL250004844506	0	32	-1.0	-49.83	301.22	-1.52	-51.35
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CC(C)=CO1	REAL250004844507	0	30	-1.0	-51.31	285.74	0.89	-50.42
COC(=O)CCS(=O)(=O)[N-]C(=O)CC1CCNC1=O	REAL250004844508	0	34	-1.0	-60.67	302.79	-0.63	-61.30
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CNC(=O)N1C	REAL250004844509	0	33	-1.0	-48.51	299.72	-2.32	-50.83
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=C(C)N=CN1	REAL250004844510	0	30	-1.0	-48.77	280.55	0.22	-48.55
CCCC(CC)C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844511	0	38	-1.0	-46.43	319.81	3.23	-43.20
COC(=O)CCS(=O)(=O)[N-]C(=O)C1C2(CC2)C12CC2	REAL250004844512	0	35	-1.0	-50.45	319.24	3.64	-46.81
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CCC=CCC1	REAL250004844513	0	37	-1.0	-47.18	311.98	2.94	-44.24
COC(=O)CCS(=O)(=O)[N-]C(=O)C1(C)CC(F)(F)C1	REAL250004844514	0	33	-1.0	-48.98	300.52	1.86	-47.12
COC(=O)CCS(=O)(=O)[N-]C(=O)[C@]1(C)CCC(=O)N1	REAL250004844515	0	34	-1.0	-46.49	304.95	-1.59	-48.08
COC(=O)CCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1CC1	REAL250004844516	0	37	-1.0	-47.23	328.30	3.69	-43.54
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844517	0	36	-1.0	-44.43	305.65	2.09	-42.34
COC(=O)CCS(=O)(=O)[N-]C(=O)COC1CC1	REAL250004844518	0	31	-1.0	-50.02	288.73	0.90	-49.12
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CC(C)CO1	REAL250004844519	0	34	-1.0	-51.02	300.60	0.97	-50.05
C=C1CCC(C(=O)[N-]S(=O)(=O)CCC(=O)OC)CC1	REAL250004844520	0	37	-1.0	-47.23	318.33	2.88	-44.35
COC(=O)CCS(=O)(=O)[N-]C(=O)C(C)C1CCCO1	REAL250004844521	0	37	-1.0	-48.35	312.13	1.60	-46.75
COC(=O)CCS(=O)(=O)[N-]C(=O)C1(C2CC2)CCC1	REAL250004844522	0	37	-1.0	-48.79	313.99	3.13	-45.66
COC(=O)CCS(=O)(=O)[N-]C(=O)C1(C2CC2)CC1	REAL250004844523	0	34	-1.0	-48.43	298.48	2.83	-45.60
COC(=O)CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C(=O)OC	REAL250004844524	0	33	-1.0	-56.61	307.61	1.31	-55.30
COC(=O)CCS(=O)(=O)[N-]C(=O)[C@@H]1CC=CC[C@H]1C	REAL250004844525	0	37	-1.0	-48.31	316.11	2.84	-45.47
C#CCSCC(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844526	0	29	-1.0	-48.81	294.10	1.74	-47.07
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004844527	0	28	-1.0	-57.60	272.89	-0.41	-58.01
COC(=O)CCS(=O)(=O)[N-]C(=O)C1C2CCC(=O)C21	REAL250004844528	0	33	-1.0	-46.69	292.22	1.43	-45.26
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844529	0	37	-1.0	-45.87	325.79	1.23	-44.64
COC(=O)CCS(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004844530	0	29	-1.0	-46.09	278.78	0.28	-45.81
COC(=O)CCS(=O)(=O)[N-]C(=O)CCN1C=NN=N1	REAL250004844531	0	31	-1.0	-45.00	294.73	0.05	-44.95
COC(=O)CCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004844532	0	34	-1.0	-50.39	299.76	2.48	-47.91
COC(=O)CCS(=O)(=O)[N-]C(=O)CC1CC=CCC1	REAL250004844533	0	37	-1.0	-47.28	315.79	3.03	-44.25
COC(=O)CCS(=O)(=O)[N-]C(=O)C1(C)C=CCC1	REAL250004844534	0	34	-1.0	-48.49	299.19	2.21	-46.28
CCCCC1(C(=O)[N-]S(=O)(=O)CCC(=O)OC)CC1	REAL250004844535	0	39	-1.0	-50.13	339.69	3.42	-46.71
COC(=O)CCS(=O)(=O)[N-]C(=O)CC1=NOC(C)=C1	REAL250004844536	0	32	-1.0	-54.39	299.96	1.07	-53.32
COC(=O)CCS(=O)(=O)[N-]C(=O)CC1=CC(C)=NO1	REAL250004844537	0	32	-1.0	-48.23	300.73	1.06	-47.17
C=CC(CC)CC(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844538	0	36	-1.0	-45.41	313.67	2.42	-42.99
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844539	0	37	-1.0	-45.23	320.99	0.77	-44.46
COC(=O)CCS(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)N1C	REAL250004844540	0	34	-1.0	-48.51	308.11	0.26	-48.25
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CC=C(F)O1	REAL250004844541	0	27	-1.0	-45.45	270.28	0.31	-45.14
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CCCCC1F	REAL250004844542	0	36	-1.0	-50.15	311.18	2.51	-47.64
COC(=O)CCS(=O)(=O)[N-]C(=O)C1(C)CC=CC1	REAL250004844543	0	34	-1.0	-47.67	298.95	2.19	-45.48
COC(=O)CCS(=O)(=O)[N-]C(=O)C1(C(C)C)COC1	REAL250004844544	0	37	-1.0	-49.20	311.43	0.16	-49.04
COC(=O)CCS(=O)(=O)[N-]C(=O)CC1=CN(C)N=N1	REAL250004844545	0	32	-1.0	-59.30	299.84	-0.57	-59.87
COC(=O)CCS(=O)(=O)[N-]C(=O)[C@H](C)N1C=NN=N1	REAL250004844546	0	31	-1.0	-39.39	290.08	-0.49	-39.88
CNC(=O)CCC(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844547	0	33	-1.0	-48.12	303.41	-1.79	-49.91
COC(=O)CCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004844548	0	35	-1.0	-48.55	305.67	0.73	-47.82
COC(=O)CCS(=O)(=O)[N-]C(=O)CCC1CC1(C)C	REAL250004844549	0	39	-1.0	-46.77	336.93	3.37	-43.40
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CCCC1OC	REAL250004844550	0	37	-1.0	-52.68	319.07	1.06	-51.62
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CC2CCCC21	REAL250004844551	0	37	-1.0	-48.01	308.35	2.87	-45.14
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CCCOCC1	REAL250004844552	0	35	-1.0	-49.22	304.31	0.82	-48.40
COC(=O)CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1	REAL250004844553	0	33	-1.0	-49.69	308.61	1.63	-48.06
COC(=O)CCS(=O)(=O)[N-]C(=O)CCC1(C)CC1	REAL250004844554	0	36	-1.0	-46.72	313.25	2.59	-44.13
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004844555	0	30	-1.0	-51.44	274.96	1.26	-50.18
COC(=O)CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004844556	0	34	-1.0	-50.10	313.74	3.39	-46.71
COC(=O)CCS(=O)(=O)[N-]C(=O)CC1=CON=C1C	REAL250004844557	0	32	-1.0	-46.86	299.93	0.84	-46.02
COC(=O)CCS(=O)(=O)[N-]C(=O)CC1(OC)CC1	REAL250004844558	0	34	-1.0	-50.54	304.45	1.39	-49.15
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CC(C)=NS1	REAL250004844559	0	29	-1.0	-45.70	289.17	0.44	-45.26
COC(=O)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004844560	0	30	-1.0	-48.72	282.28	1.49	-47.23
COC(=O)CCS(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004844561	0	32	-1.0	-42.51	289.22	1.19	-41.32
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CC=CCO1	REAL250004844562	0	32	-1.0	-50.36	289.86	1.04	-49.32
COC(=O)CCS(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004844563	0	33	-1.0	-49.22	298.23	2.05	-47.17
C=C(C)CCCC(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844564	0	36	-1.0	-46.52	321.21	2.67	-43.85
COC(=O)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004844565	0	28	-1.0	-43.14	275.31	1.10	-42.04
COC(=O)CCS(=O)(=O)[N-]C(=O)CCC(=O)N(C)C	REAL250004844566	0	36	-1.0	-48.39	321.59	0.15	-48.24
COC(=O)CCS(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-]	REAL250004844567	0	31	-1.0	-48.45	294.39	1.07	-47.38
COC(=O)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004844568	0	28	-1.0	-54.87	271.28	0.94	-53.93
C=C(C)CCC(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844569	0	33	-1.0	-46.23	299.71	1.89	-44.34
CCC(C(=O)[N-]S(=O)(=O)CCC(=O)OC)C(C)C	REAL250004844570	0	38	-1.0	-45.52	314.20	3.02	-42.50
COC(=O)CCS(=O)(=O)[N-]C(=O)C=C(C)C(C)C	REAL250004844571	0	36	-1.0	-48.49	311.48	2.39	-46.10
COC(=O)CCS(=O)(=O)[N-]C(=O)CCC1=CON=C1	REAL250004844572	0	32	-1.0	-45.64	300.18	1.08	-44.56
COC(=O)CCS(=O)(=O)[N-]C(=O)C1C2CCOCC21	REAL250004844573	0	35	-1.0	-49.55	307.62	0.81	-48.74
COC(=O)CCS(=O)(=O)[N-]C(=O)C1(F)CCOC1C	REAL250004844574	0	34	-1.0	-44.16	304.68	-0.03	-44.19
COC(=O)CCS(=O)(=O)[N-]C(=O)C(C)=C1CC1	REAL250004844575	0	31	-1.0	-50.31	288.69	2.24	-48.07
CCC1=C(C(=O)[N-]S(=O)(=O)CCC(=O)OC)OC=N1	REAL250004844576	0	32	-1.0	-48.74	298.02	-1.79	-50.53
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=C(C)SC=N1	REAL250004844577	0	29	-1.0	-52.98	284.18	-0.14	-53.12
COC(=O)CCS(=O)(=O)[N-]C(=O)C1(C)CC(C)(C)C1	REAL250004844578	0	39	-1.0	-48.88	326.19	2.60	-46.28
COC(=O)CCS(=O)(=O)[N-]C(=O)C(SC)C(C)C	REAL250004844579	0	36	-1.0	-45.60	323.80	2.49	-43.11
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004844580	0	30	-1.0	-48.01	277.16	1.28	-46.73
CCC(F)C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844581	0	29	-1.0	-45.68	271.76	0.71	-44.97
COC(=O)CCS(=O)(=O)[N-]C(=O)C1(C)CC(C)C1	REAL250004844582	0	36	-1.0	-48.36	305.73	2.04	-46.32
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844583	0	34	-1.0	-56.21	308.54	1.51	-54.70
C#CC1(C(=O)[N-]S(=O)(=O)CCC(=O)OC)CCCC1	REAL250004844584	0	35	-1.0	-49.49	311.98	2.70	-46.79
COC(=O)CCS(=O)(=O)[N-]C(=O)C1(C)CC(C#N)C1	REAL250004844585	0	34	-1.0	-59.32	305.65	1.84	-57.48
CCC(CCOC)C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844586	0	39	-1.0	-47.92	331.99	1.52	-46.40
COC(=O)CCS(=O)(=O)[N-]C(=O)CC1=CC=NN1C	REAL250004844587	0	33	-1.0	-48.03	304.07	0.39	-47.64
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=C(C)OCC1	REAL250004844588	0	32	-1.0	-48.48	288.45	0.53	-47.95
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844589	0	34	-1.0	-51.90	306.46	3.11	-48.79
COC(=O)CCS(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004844590	0	30	-1.0	-47.75	281.47	-3.28	-51.03
COC(=O)CCS(=O)(=O)[N-]C(=O)C1NC(=O)CC1C	REAL250004844591	0	34	-1.0	-47.55	306.60	-1.61	-49.16
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CC1F	REAL250004844592	0	27	-1.0	-43.76	261.10	0.78	-42.98
COC(=O)CCS(=O)(=O)[N-]C(=O)CN1N=CN=N1	REAL250004844593	0	28	-1.0	-48.15	274.12	-0.94	-49.09
COC(=O)CCS(=O)(=O)[N-]C(=O)CCC=C(C)C	REAL250004844594	0	36	-1.0	-46.64	317.08	2.64	-44.00
COC(=O)CCS(=O)(=O)[N-]C(=O)CCCOC(C)=O	REAL250004844595	0	35	-1.0	-48.62	322.30	1.63	-46.99
COC(=O)CCS(=O)(=O)[N-]C(=O)C1(C)CCC(=O)C1	REAL250004844596	0	35	-1.0	-43.92	308.90	1.37	-42.55
CCCC(CC)CC(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844597	0	41	-1.0	-47.12	339.78	3.26	-43.86
COC(=O)CCS(=O)(=O)[N-]C(=O)C1C(F)(F)C12CC2	REAL250004844598	0	31	-1.0	-47.57	299.78	2.30	-45.27
COC(=O)CCS(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004844599	0	31	-1.0	-49.07	289.36	2.09	-46.98
COC(=O)CCS(=O)(=O)[N-]C(=O)C[C@H]1COC(=O)N1	REAL250004844600	0	32	-1.0	-47.49	295.49	-2.77	-50.26
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=NN(C)C(F)=C1	REAL250004844601	0	30	-1.0	-49.95	291.75	-0.10	-50.05
COC(=O)CCS(=O)(=O)[N-]C(=O)C1C(C)(C)C1(F)F	REAL250004844602	0	33	-1.0	-45.93	300.85	1.92	-44.01
COC(=O)CCS(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004844603	0	33	-1.0	-45.82	303.67	2.27	-43.55
COC(=O)CCS(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004844604	0	29	-1.0	-46.16	276.18	-3.50	-49.66
COC(=O)CCS(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004844605	0	29	-1.0	-46.18	276.21	-3.50	-49.68
CCC(CC(=O)[N-]S(=O)(=O)CCC(=O)OC)C1CC1	REAL250004844606	0	39	-1.0	-46.17	329.49	3.25	-42.92
COC(=O)CCS(=O)(=O)[N-]C(=O)C(C)=CC1CC1	REAL250004844607	0	34	-1.0	-50.14	305.15	2.80	-47.34
COC(=O)CCS(=O)(=O)[N-]C(=O)CCOC1CC1	REAL250004844608	0	34	-1.0	-44.97	309.69	0.71	-44.26
COC(=O)CCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=N1	REAL250004844609	0	32	-1.0	-49.21	306.09	1.69	-47.52
COC(=O)CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@](O)(C#N)C1	REAL250004844610	0	32	-1.0	-45.51	301.80	-1.93	-47.44
COC(=O)CCS(=O)(=O)[N-]C(=O)C1(C)CC(F)C1	REAL250004844611	0	33	-1.0	-53.72	293.99	1.77	-51.95
COC(=O)CCS(=O)(=O)[N-]C(=O)C1(C)CCC(C)C1	REAL250004844612	0	39	-1.0	-49.12	326.76	2.92	-46.20
CCSC(C)C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844613	0	33	-1.0	-48.89	306.77	1.79	-47.10
COC(=O)CCS(=O)(=O)[N-]C(=O)CC1COCCO1	REAL250004844614	0	35	-1.0	-50.65	308.80	-0.21	-50.86
CCC1(C)CC(C(=O)[N-]S(=O)(=O)CCC(=O)OC)C1	REAL250004844615	0	39	-1.0	-48.42	328.02	2.91	-45.51
COC(=O)CCS(=O)(=O)[N-]C(=O)CC(C)C(F)F	REAL250004844616	0	32	-1.0	-44.47	292.97	1.45	-43.02
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=C(C)SN=C1	REAL250004844617	0	29	-1.0	-44.26	284.57	0.67	-43.59
COC(=O)CCS(=O)(=O)[N-]C(=O)C=CC1=CN=CC=N1	REAL250004844618	0	32	-1.0	-50.48	305.96	0.04	-50.44
COC(=O)CCS(=O)(=O)[N-]C(=O)C(OC)C(=O)OC	REAL250004844619	0	33	-1.0	-49.69	311.20	0.44	-49.25
CCN1C=NC(C(=O)[N-]S(=O)(=O)CCC(=O)OC)=N1	REAL250004844620	0	32	-1.0	-60.93	301.59	1.44	-59.49
COC(=O)CCS(=O)(=O)[N-]C(=O)C(F)CC(C)C	REAL250004844621	0	35	-1.0	-45.90	310.46	1.98	-43.92
C=C(Cl)CCC(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844622	0	30	-1.0	-44.78	295.12	1.75	-43.03
COC(=O)CCS(=O)(=O)[N-]C(=O)C(C)CC1CCC1	REAL250004844623	0	39	-1.0	-47.61	330.43	3.24	-44.37
COC(=O)CCS(=O)(=O)[N-]C(=O)CCCC1CCC1	REAL250004844624	0	39	-1.0	-46.62	335.02	3.52	-43.10
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004844625	0	39	0.0	-41.03	318.70	2.39	-38.64
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004844625	1	39	0.0	-40.98	318.70	2.39	-38.59
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844626	0	39	-1.0	-44.65	326.14	2.79	-41.86
CCC(CC(=O)[N-]S(=O)(=O)CCC(=O)OC)OC	REAL250004844627	0	36	-1.0	-48.88	311.96	1.30	-47.58
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CC(=O)C1(C)C	REAL250004844628	0	35	-1.0	-41.98	309.35	1.32	-40.66
COC(=O)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)C	REAL250004844629	0	36	-1.0	-48.86	316.16	2.67	-46.19
COC(=O)CCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2	REAL250004844630	0	35	-1.0	-46.60	309.74	0.33	-46.27
COC(=O)CCS(=O)(=O)[N-]C(=O)C12CC(C1)CO2	REAL250004844631	0	32	-1.0	-50.79	287.92	-0.15	-50.94
COC(=O)CCS(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004844632	0	34	-1.0	-47.41	297.80	2.33	-45.08
COC(=O)CCS(=O)(=O)[N-]C(=O)CC1CC(=O)C1	REAL250004844633	0	32	-1.0	-47.10	294.44	1.04	-46.06
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CC(C(C)C)C1	REAL250004844634	0	39	-1.0	-48.18	332.28	3.14	-45.04
COC(=O)CCS(=O)(=O)[N-]C(=O)CC1=CN=CN=C1	REAL250004844635	0	31	-1.0	-45.82	293.44	0.89	-44.93
COC(=O)CCS(=O)(=O)[N-]C(=O)C(C)(C)CC#N	REAL250004844636	0	33	-1.0	-40.65	301.25	1.29	-39.36
COC(=O)CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004844637	0	34	-1.0	-50.10	313.74	3.39	-46.71
COC(=O)CCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)CO2	REAL250004844638	0	35	-1.0	-50.74	309.70	0.37	-50.37
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CC(C)(F)C1	REAL250004844639	0	33	-1.0	-47.93	296.78	1.82	-46.11
CCSCC(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844640	0	30	-1.0	-47.86	288.32	1.22	-46.64
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CCC(C)O1	REAL250004844641	0	34	-1.0	-51.47	301.18	1.15	-50.32
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)CCC(=O)OC)=C1	REAL250004844642	0	32	-1.0	-52.86	308.68	3.49	-49.37
COC(=O)CCS(=O)(=O)[N-]C(=O)C12CCC(CO1)C2	REAL250004844643	0	35	-1.0	-51.46	304.15	0.42	-51.04
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CC2(CC2F)C1	REAL250004844644	0	34	-1.0	-47.70	309.24	2.63	-45.07
COC(=O)CCS(=O)(=O)[N-]C(=O)C1(C#N)CC1(C)C	REAL250004844645	0	34	-1.0	-44.88	309.70	2.04	-42.84
COC(=O)CCS(=O)(=O)[N-]C(=O)C[C@@H]1CC=CCC1	REAL250004844646	0	37	-1.0	-47.25	315.63	3.04	-44.21
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CC=C(C)CC1	REAL250004844647	0	37	-1.0	-47.58	318.65	2.95	-44.63
CC[C@H](CC(=O)[N-]S(=O)(=O)CCC(=O)OC)C(C)C	REAL250004844648	0	41	-1.0	-46.49	327.08	2.75	-43.74
COC(=O)CCS(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004844649	0	34	-1.0	-48.00	297.39	2.58	-45.42
COC(=O)CCS(=O)(=O)[N-]C(=O)C=CC1CCCO1	REAL250004844650	0	35	-1.0	-50.61	313.96	0.76	-49.85
CCC=CC=CC(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844651	0	34	-1.0	-49.08	313.64	2.71	-46.37
COC(=O)CCS(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004844652	0	34	-1.0	-47.31	299.83	2.41	-44.90
COC(=O)CCS(=O)(=O)[N-]C(=O)CCCCCF	REAL250004844653	0	35	-1.0	-47.42	314.88	2.36	-45.06
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CC(=O)CO1	REAL250004844654	0	30	-1.0	-48.22	282.67	-0.57	-48.79
COC(=O)CCS(=O)(=O)[N-]C(=O)CN1N=NN=C1C	REAL250004844655	0	31	-1.0	-48.81	294.68	-0.69	-49.50
COC(=O)CCS(=O)(=O)[N-]C(=O)CC1=CN=NN1C	REAL250004844656	0	32	-1.0	-48.14	298.18	-0.80	-48.94
COC(=O)CCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004844657	0	31	-1.0	-51.24	289.35	1.98	-49.26
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=NC=C(F)C=N1	REAL250004844658	0	28	-1.0	-50.48	279.33	-0.34	-50.82
COC(=O)CCS(=O)(=O)[N-]C(=O)CN1N=NC(C)=N1	REAL250004844659	0	31	-1.0	-49.36	296.11	-1.07	-50.43
COC(=O)CCS(=O)(=O)[N-]C(=O)CC1CC2CC2C1	REAL250004844660	0	37	-1.0	-47.64	315.69	3.18	-44.46
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CCCOC1	REAL250004844661	0	32	-1.0	-48.96	288.48	0.09	-48.87
C=CC1(C(=O)[N-]S(=O)(=O)CCC(=O)OC)CCC1	REAL250004844662	0	34	-1.0	-49.29	298.86	2.48	-46.81
COC(=O)CCS(=O)(=O)[N-]C(=O)C12CCC(C1)OC2	REAL250004844663	0	35	-1.0	-47.11	303.84	0.30	-46.81
COC(=O)CCS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H](C)C2	REAL250004844664	0	34	-1.0	-49.92	302.42	2.50	-47.42
COC(=O)CCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1	REAL250004844665	0	33	-1.0	-47.92	308.77	1.66	-46.26
COC(=O)CCS(=O)(=O)[N-]C(=O)C1COC(=O)O1	REAL250004844666	0	28	-1.0	-47.81	272.40	0.21	-47.60
COC(=O)CCS(=O)(=O)[N-]C(=O)C(C)C1CCOC1	REAL250004844667	0	37	-1.0	-45.08	316.39	0.50	-44.58
COC(=O)CCS(=O)(=O)[N-]C(=O)[C@@H](C)OC	REAL250004844668	0	30	-1.0	-49.31	276.74	-0.13	-49.44
COC(=O)CCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004844669	0	34	-1.0	-48.32	296.81	2.43	-45.89
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=N1	REAL250004844670	0	32	-1.0	-54.78	298.76	1.07	-53.71
COC(=O)CCS(=O)(=O)[N-]C(=O)CC1OCCC1C	REAL250004844671	0	37	-1.0	-51.57	320.43	1.44	-50.13
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=NN(C)C(C)=C1	REAL250004844672	0	33	-1.0	-58.57	304.61	0.43	-58.14
CCCOCCCC(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844673	0	39	-1.0	-47.87	342.32	1.50	-46.37
COC(=O)CCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](OC)C2	REAL250004844674	0	35	-1.0	-53.57	316.15	0.87	-52.70
COC(=O)CCS(=O)(=O)[N-]C(=O)CC1(C)CCCO1	REAL250004844675	0	37	-1.0	-47.66	311.03	1.46	-46.20
COC(=O)CCS(=O)(=O)[N-]C(=O)CC1CC2(CC2)C1	REAL250004844676	0	37	-1.0	-47.41	324.06	3.35	-44.06
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844677	0	41	-1.0	-47.40	339.34	3.11	-44.29
COC(=O)CCS(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004844678	0	27	-1.0	-46.23	267.31	0.83	-45.40
COC(=O)CCS(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004844679	0	27	-1.0	-46.25	267.31	0.83	-45.42
COC(=O)CCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](C)C2	REAL250004844680	0	34	-1.0	-50.48	303.73	2.53	-47.95
COC(=O)CCS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1	REAL250004844681	0	30	-1.0	-53.44	282.13	1.05	-52.39
COC(=O)CCS(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004844682	0	33	-1.0	-46.22	296.23	1.96	-44.26
COC(=O)CCS(=O)(=O)[N-]C(=O)C(F)C1CCOC1	REAL250004844683	0	34	-1.0	-43.93	300.74	-0.06	-43.99
COC(=O)CCS(=O)(=O)[N-]C(=O)C12CC(C1)OC2	REAL250004844684	0	32	-1.0	-46.40	288.00	-0.31	-46.71
COC(=O)CCS(=O)(=O)[N-]C(=O)C1[C@H](C)[C@@H]1C	REAL250004844685	0	33	-1.0	-49.33	295.18	2.00	-47.33
COC(=O)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)(F)F	REAL250004844686	0	33	-1.0	-47.02	307.78	2.23	-44.79
COC(=O)CCS(=O)(=O)[N-]C(=O)[C@H]1CCO[C@H]1C	REAL250004844687	0	34	-1.0	-49.45	296.31	-0.18	-49.63
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CC=C2CCC2=C1	REAL250004844688	0	34	-1.0	-53.65	308.95	3.65	-50.00
COC(=O)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004844689	0	30	-1.0	-46.13	281.33	1.59	-44.54
COC(=O)CCS(=O)(=O)[N-]C(=O)C1(C#N)CC(=O)C1	REAL250004844690	0	30	-1.0	-40.78	292.63	0.43	-40.35
COC(=O)CCS(=O)(=O)[N-]C(=O)CCC(C)(C)C#N	REAL250004844691	0	36	-1.0	-48.02	319.81	1.96	-46.06
COC(=O)CCS(=O)(=O)[N-]C(=O)CC1CCC(=O)C1	REAL250004844692	0	35	-1.0	-49.92	310.37	1.60	-48.32
COC(=O)CCS(=O)(=O)[N-]C(=O)C1(C)C=CCCC1	REAL250004844693	0	37	-1.0	-48.85	314.02	2.74	-46.11
COC(=O)CCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1	REAL250004844694	0	37	-1.0	-49.14	314.55	3.20	-45.94
COC(=O)CCS(=O)(=O)[N-]C(=O)CCC(C)(C)F	REAL250004844695	0	35	-1.0	-46.49	309.30	1.99	-44.50
COC(=O)CCS(=O)(=O)[N-]C(=O)CN1C=NC=N1	REAL250004844696	0	29	-1.0	-51.82	278.77	1.75	-50.07
COCC(C)(O)CC(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844697	0	37	-1.0	-49.94	323.08	-1.76	-51.70
COC(=O)CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004844698	0	39	0.0	-54.84	328.94	2.34	-52.50
C#CCOCC(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844699	0	29	-1.0	-50.98	284.15	0.65	-50.33
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844700	0	29	-1.0	-49.64	277.18	1.80	-47.84
COC(=O)CCS(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004844701	0	28	-1.0	-45.99	268.75	-3.39	-49.38
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=COC(Cl)=C1	REAL250004844702	0	27	-1.0	-46.16	281.22	0.82	-45.34
COC(=O)CCS(=O)(=O)[N-]C(=O)C1C2C3CC1CC32	REAL250004844703	0	35	-1.0	-49.76	301.36	2.83	-46.93
COC(=O)CCS(=O)(=O)[N-]C(=O)C=CC1CCC1	REAL250004844704	0	34	-1.0	-49.04	305.80	2.61	-46.43
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CN(C)C(C)=C1	REAL250004844705	0	34	-1.0	-58.23	309.78	2.30	-55.93
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CN=C(C)O1	REAL250004844706	0	29	-1.0	-48.68	280.55	-2.35	-51.03
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC2)C=C1C(=O)C(N)=O	REAL250004844707	0	32	-1.0	-55.29	296.96	-2.33	-57.62
CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C(=O)C(N)=O)=C1	REAL250004844708	0	28	-1.0	-52.98	266.13	-3.93	-56.91
CCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C(=O)C(N)=O)=C1	REAL250004844709	0	31	-1.0	-53.33	286.42	-3.11	-56.44
CC1=C(S(=O)(=O)[N-]C(=O)C2CCOCC2)SC=C1	REAL250004844710	0	32	-1.0	-52.34	288.89	0.64	-51.70
CC1=C(S(=O)(=O)[N-]C(=O)C2CC3CCC2C3)SC=C1	REAL250004844711	0	35	-1.0	-52.82	298.95	3.51	-49.31
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C=C2)SC=C1	REAL250004844712	0	28	-1.0	-50.17	279.68	2.97	-47.20
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2)SC=C1	REAL250004844713	0	27	-1.0	-53.07	268.24	1.15	-51.92
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CO2)SC=C1	REAL250004844714	0	25	-1.0	-55.81	255.69	0.82	-54.99
CC1=C(S(=O)(=O)[N-]C(=O)C=CC2=CC=CO2)SC=C1	REAL250004844715	0	29	-1.0	-55.19	288.22	2.21	-52.98
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2F)SC=C1	REAL250004844716	0	28	-1.0	-60.43	277.83	2.99	-57.44
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2)SC=C1	REAL250004844717	0	28	-1.0	-56.43	273.28	2.91	-53.52
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)C)SC=C1	REAL250004844718	0	30	-1.0	-50.78	273.89	1.88	-48.90
CC1=C(S(=O)(=O)[N-]C(=O)C2CCCCC2)SC=C1	REAL250004844719	0	34	-1.0	-52.80	297.84	3.06	-49.74
CCCCCC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844720	0	33	-1.0	-51.06	300.16	2.84	-48.22
CC1=C(S(=O)(=O)[N-]C(=O)C2=CSC=C2)SC=C1	REAL250004844721	0	25	-1.0	-55.31	264.44	1.77	-53.54
CC1=C(S(=O)(=O)[N-]C(=O)C2=C(C)OC=C2)SC=C1	REAL250004844722	0	28	-1.0	-54.97	275.62	1.64	-53.33
CC1=C(S(=O)(=O)[N-]C(=O)CC2C=CCC2)SC=C1	REAL250004844723	0	32	-1.0	-53.39	291.00	3.06	-50.33
CC1=C(S(=O)(=O)[N-]C(=O)C2=COC=C2)SC=C1	REAL250004844724	0	25	-1.0	-56.00	256.01	0.81	-55.19
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC2)SC=C1	REAL250004844725	0	28	-1.0	-52.80	262.35	1.81	-50.99
CC1=C(S(=O)(=O)[N-]C(=O)C2CCCC2)SC=C1	REAL250004844726	0	31	-1.0	-52.64	278.73	2.39	-50.25
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2C)SC=C1	REAL250004844727	0	31	-1.0	-55.42	289.30	3.59	-51.83
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(F)=C2)SC=C1	REAL250004844728	0	28	-1.0	-54.01	279.69	2.98	-51.03
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CS2)SC=C1	REAL250004844729	0	25	-1.0	-52.90	261.96	1.99	-50.91
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C)SC=C1	REAL250004844730	0	33	-1.0	-49.68	288.83	2.41	-47.27
CC1=C(S(=O)(=O)[N-]C(=O)C2=C(C)N(C)N=C2)SC=C1	REAL250004844731	0	31	-1.0	-55.42	293.22	1.08	-54.34
CC1=C(S(=O)(=O)[N-]C(=O)C2=NC(C)=CC=C2)SC=C1	REAL250004844732	0	30	-1.0	-59.93	290.71	1.63	-58.30
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC=C2)SC=C1	REAL250004844733	0	31	-1.0	-57.15	294.68	3.58	-53.57
CCOCC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844734	0	28	-1.0	-53.41	270.24	0.85	-52.56
CC(C)=CC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844735	0	28	-1.0	-53.65	264.97	1.83	-51.82
CC1=C(S(=O)(=O)[N-]C(=O)CCC(C)C)SC=C1	REAL250004844736	0	33	-1.0	-51.30	296.20	2.58	-48.72
CC1=C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2)SC=C1	REAL250004844737	0	28	-1.0	-54.52	277.68	0.60	-53.92
CC1=C(S(=O)(=O)[N-]C(=O)C2CC=CCC2)SC=C1	REAL250004844738	0	32	-1.0	-50.80	287.20	3.08	-47.72
CC1=CC(C(=O)[N-]S(=O)(=O)C2=C(C)C=CS2)=C(C)O1	REAL250004844739	0	31	-1.0	-55.39	295.92	2.44	-52.95
CC1=C(S(=O)(=O)[N-]C(=O)CSCC#N)SC=C1	REAL250004844740	0	26	-1.0	-53.89	279.54	1.57	-52.32
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CN2C)SC=C1	REAL250004844741	0	29	-1.0	-56.68	277.35	2.76	-53.92
COC(=O)NCC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844742	0	29	-1.0	-47.07	285.16	-2.39	-49.46
CSC(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844743	0	28	-1.0	-53.38	277.25	1.52	-51.86
CCSCCC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844744	0	31	-1.0	-48.97	301.84	2.64	-46.33
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=C(C)C=CS2)O1	REAL250004844745	0	31	-1.0	-56.36	299.09	2.42	-53.94
CCC1=NNC(C(=O)[N-]S(=O)(=O)C2=C(C)C=CS2)=C1	REAL250004844746	0	31	-1.0	-49.58	297.79	0.53	-49.05
CC1=C(S(=O)(=O)[N-]C(=O)C2COCCO2)SC=C1	REAL250004844747	0	30	-1.0	-51.28	278.25	0.07	-51.21
CC1=C(S(=O)(=O)[N-]C(=O)CCC(C)(F)F)SC=C1	REAL250004844748	0	30	-1.0	-49.44	289.78	2.19	-47.25
COCCCC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844749	0	31	-1.0	-52.68	290.81	0.35	-52.33
CCOC(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844750	0	31	-1.0	-54.34	290.44	1.57	-52.77
CCOCCCC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844751	0	34	-1.0	-52.59	312.66	1.32	-51.27
CC1=C(S(=O)(=O)[N-]C(=O)CCOC(C)C)SC=C1	REAL250004844752	0	34	-1.0	-49.45	311.47	1.29	-48.16
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844753	0	29	-1.0	-61.02	278.62	1.38	-59.64
CC1=C(S(=O)(=O)[N-]C(=O)COCC2CC2)SC=C1	REAL250004844754	0	32	-1.0	-54.07	301.88	2.45	-51.62
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C=C2)SC=C1	REAL250004844755	0	31	-1.0	-56.46	294.68	3.58	-52.88
CC1=C(S(=O)(=O)[N-]C(=O)CC2CCCC2)SC=C1	REAL250004844756	0	34	-1.0	-52.16	298.86	3.14	-49.02
CC1=C(S(=O)(=O)[N-]C(=O)C2CC2C)SC=C1	REAL250004844757	0	28	-1.0	-53.46	267.56	1.96	-51.50
CCC(CC)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844758	0	33	-1.0	-50.94	290.19	3.09	-47.85
CCCCCCC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844759	0	36	-1.0	-50.86	321.66	3.62	-47.24
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844760	0	31	-1.0	-58.21	296.17	-1.16	-59.37
CC1=C(S(=O)(=O)[N-]C(=O)CC2CCCO2)SC=C1	REAL250004844761	0	32	-1.0	-57.42	291.74	1.59	-55.83
CCOC1CC1C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844762	0	32	-1.0	-51.16	301.75	1.19	-49.97
CC1=C(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2C)SC=C1	REAL250004844763	0	29	-1.0	-47.17	279.65	1.57	-45.60
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844764	0	31	-1.0	-49.75	294.89	-0.96	-50.71
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=C(C)C=CS2)O1	REAL250004844765	0	28	-1.0	-55.16	275.16	1.74	-53.42
C=CCSCC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844766	0	29	-1.0	-52.02	293.00	2.39	-49.63
CC1=C(C(=O)[N-]S(=O)(=O)C2=C(C)C=CS2)OC=C1	REAL250004844767	0	28	-1.0	-56.28	273.58	1.50	-54.78
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=C(C)C=CS2)N1C	REAL250004844768	0	32	-1.0	-57.18	296.64	3.24	-53.94
CC1=C(S(=O)(=O)[N-]C(=O)CCC2=CC=CO2)SC=C1	REAL250004844769	0	31	-1.0	-51.20	297.82	2.41	-48.79
CC1=C(S(=O)(=O)[N-]C(=O)CCN2C=CC=N2)SC=C1	REAL250004844770	0	31	-1.0	-50.84	298.07	1.46	-49.38
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844771	0	31	-1.0	-60.01	293.25	0.57	-59.44
CC1=C(S(=O)(=O)[N-]C(=O)CSC(C)C)SC=C1	REAL250004844772	0	31	-1.0	-52.62	298.47	2.46	-50.16
CSCC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844773	0	25	-1.0	-52.10	258.73	0.94	-51.16
CCC(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844774	0	30	-1.0	-51.78	274.34	1.82	-49.96
CSCCC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844775	0	28	-1.0	-48.67	280.40	1.75	-46.92
CC1=C(S(=O)(=O)[N-]C(=O)C(C)(C)C)SC=C1	REAL250004844776	0	30	-1.0	-52.19	276.07	1.72	-50.47
CCCCC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844777	0	30	-1.0	-51.20	278.63	2.06	-49.14
CC1=C(S(=O)(=O)[N-]C(=O)CC2CC2)SC=C1	REAL250004844778	0	28	-1.0	-51.74	266.57	2.06	-49.68
CCCSCC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844779	0	31	-1.0	-52.02	301.69	2.63	-49.39
CC(=CC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1)C1CC1	REAL250004844780	0	32	-1.0	-53.65	292.57	3.26	-50.39
CC1=C(S(=O)(=O)[N-]C(=O)C=C2CCCC2)SC=C1	REAL250004844781	0	32	-1.0	-55.23	291.07	3.13	-52.10
COC(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844782	0	28	-1.0	-53.96	268.61	0.61	-53.35
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2=C(C)C=CS2)=C1	REAL250004844783	0	31	-1.0	-51.22	294.15	1.64	-49.58
CCOC(CC)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844784	0	34	-1.0	-54.82	306.94	2.21	-52.61
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844785	0	34	-1.0	-53.19	308.18	3.37	-49.82
CC1=C(S(=O)(=O)[N-]C(=O)CS(C)(=O)=O)SC=C1	REAL250004844786	0	27	-1.0	-66.53	277.19	-2.45	-68.98
COC(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844787	0	28	-1.0	-53.96	268.61	0.61	-53.35
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)C2CC2)SC=C1	REAL250004844788	0	34	-1.0	-51.09	303.53	3.34	-47.75
CC1=C(S(=O)(=O)[N-]C(=O)COC(C)C)SC=C1	REAL250004844789	0	31	-1.0	-53.97	290.51	1.59	-52.38
C=CCCOCC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844790	0	32	-1.0	-53.13	304.55	2.22	-50.91
CC1=C(S(=O)(=O)[N-]C(=O)C2CNC(=O)C2)SC=C1	REAL250004844791	0	29	-1.0	-46.39	273.69	-1.75	-48.14
CCCOCC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844792	0	31	-1.0	-53.49	291.74	1.66	-51.83
COCCCCC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844793	0	34	-1.0	-50.51	312.33	1.13	-49.38
CCC(OC)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844794	0	31	-1.0	-54.14	285.27	1.28	-52.86
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=NN2C)SC=C1	REAL250004844795	0	28	-1.0	-50.43	272.21	1.05	-49.38
CC1=C(S(=O)(=O)[N-]C(=O)CC2=CN(C)N=C2)SC=C1	REAL250004844796	0	31	-1.0	-54.55	298.49	1.28	-53.27
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844797	0	33	-1.0	-52.91	290.29	2.21	-50.70
COC(C)CC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844798	0	31	-1.0	-53.05	288.47	1.13	-51.92
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844799	0	36	-1.0	-50.84	313.61	3.30	-47.54
CC1=C(S(=O)(=O)[N-]C(=O)C2CCCOC2)SC=C1	REAL250004844800	0	32	-1.0	-48.83	286.31	0.82	-48.01
CC1=C(S(=O)(=O)[N-]C(=O)C2=CSC=N2)SC=C1	REAL250004844801	0	24	-1.0	-58.01	258.98	-0.28	-58.29
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844802	0	31	-1.0	-54.57	286.65	2.71	-51.86
CC1=C(S(=O)(=O)[N-]C(=O)C2=C(C)OC=N2)SC=C1	REAL250004844803	0	27	-1.0	-56.86	270.09	-1.83	-58.69
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CCCC2)SC=C1	REAL250004844804	0	34	-1.0	-52.13	295.51	3.06	-49.07
CC1=C(S(=O)(=O)[N-]C(=O)C2=COC=N2)SC=C1	REAL250004844805	0	24	-1.0	-56.54	250.52	-2.68	-59.22
CC1=C(S(=O)(=O)[N-]C(=O)CC2=CCCCC2)SC=C1	REAL250004844806	0	35	-1.0	-52.58	311.56	3.71	-48.87
COCC(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844807	0	31	-1.0	-49.42	289.05	0.28	-49.14
C=CCOCC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844808	0	29	-1.0	-53.52	283.14	1.43	-52.09
CC1=C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2C)SC=C1	REAL250004844809	0	31	-1.0	-54.10	293.30	1.35	-52.75
CCN1C=C(C(=O)[N-]S(=O)(=O)C2=C(C)C=CS2)C=N1	REAL250004844810	0	31	-1.0	-54.73	299.19	1.47	-53.26
CCCCOCC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844811	0	34	-1.0	-53.29	313.23	2.44	-50.85
CSCC(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844812	0	31	-1.0	-49.40	298.81	2.32	-47.08
C=CCCC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844813	0	28	-1.0	-50.62	269.97	1.83	-48.79
CC1=C(S(=O)(=O)[N-]C(=O)CCC2CC2)SC=C1	REAL250004844814	0	31	-1.0	-51.22	288.78	2.84	-48.38
CC1=C(S(=O)(=O)[N-]C(=O)C(C)C(C)C)SC=C1	REAL250004844815	0	33	-1.0	-51.26	290.23	2.38	-48.88
CC1=C(S(=O)(=O)[N-]C(=O)C(C)C(C)(C)C)SC=C1	REAL250004844816	0	36	-1.0	-50.46	302.11	2.75	-47.71
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844817	0	31	-1.0	-55.16	282.08	1.06	-54.10
CCCC(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844818	0	33	-1.0	-52.12	295.83	2.57	-49.55
CC1=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)C)SC=C1	REAL250004844819	0	36	-1.0	-51.58	312.39	2.96	-48.62
CC1=C(S(=O)(=O)[N-]C(=O)C2CC=CC2)SC=C1	REAL250004844820	0	29	-1.0	-52.11	271.18	2.30	-49.81
CC1=C(S(=O)(=O)[N-]C(=O)CC2CCOC2)SC=C1	REAL250004844821	0	32	-1.0	-51.51	289.88	0.56	-50.95
CC1=C(S(=O)(=O)[N-]C(=O)C(C)C2=CC=CO2)SC=C1	REAL250004844822	0	31	-1.0	-54.75	296.48	2.71	-52.04
CC1=C(S(=O)(=O)[N-]C(=O)CC2CCC2)SC=C1	REAL250004844823	0	31	-1.0	-51.99	283.55	2.57	-49.42
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844824	0	36	-1.0	-50.03	303.06	2.89	-47.14
CCC=CC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844825	0	28	-1.0	-53.40	270.34	1.88	-51.52
CC1=C(S(=O)(=O)[N-]C(=O)C2=CN=CC=C2C)SC=C1	REAL250004844826	0	30	-1.0	-52.55	284.52	1.82	-50.73
CCC1(C(=O)[N-]S(=O)(=O)C2=C(C)C=CS2)CC1	REAL250004844827	0	31	-1.0	-53.05	285.97	2.64	-50.41
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2=C(C)C=CS2)O1	REAL250004844828	0	31	-1.0	-57.16	295.50	2.32	-54.84
CC1=C(S(=O)(=O)[N-]C(=O)CCC2CCC2)SC=C1	REAL250004844829	0	34	-1.0	-51.43	305.40	3.36	-48.07
CC1=C(S(=O)(=O)[N-]C(=O)C2=COCC2)SC=C1	REAL250004844830	0	27	-1.0	-53.76	263.42	0.39	-53.37
CC1=C(S(=O)(=O)[N-]C(=O)C(C)C2CC2)SC=C1	REAL250004844831	0	31	-1.0	-51.52	286.13	2.66	-48.86
CC1=C(S(=O)(=O)[N-]C(=O)CCC2=COC=C2)SC=C1	REAL250004844832	0	31	-1.0	-52.16	297.78	2.26	-49.90
CC1=C(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2C)SC=C1	REAL250004844833	0	30	-1.0	-58.68	285.15	1.70	-56.98
CCC1(C(=O)[N-]S(=O)(=O)C2=C(C)C=CS2)CCC1	REAL250004844834	0	34	-1.0	-53.11	296.87	2.97	-50.14
CCOCCC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844835	0	31	-1.0	-49.14	291.16	0.55	-48.59
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CCC2)SC=C1	REAL250004844836	0	31	-1.0	-52.24	279.02	2.52	-49.72
C=CCCCC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844837	0	31	-1.0	-51.06	291.44	2.63	-48.43
CC1=C(S(=O)(=O)[N-]C(=O)C2CC23CCCC3)SC=C1	REAL250004844838	0	35	-1.0	-55.10	311.45	3.72	-51.38
CC1=C(S(=O)(=O)[N-]C(=O)C2CC(F)(F)C2)SC=C1	REAL250004844839	0	28	-1.0	-47.04	275.63	1.96	-45.08
CCCC1(C(=O)[N-]S(=O)(=O)C2=C(C)C=CS2)CC1	REAL250004844840	0	34	-1.0	-53.57	307.52	3.40	-50.17
CC1=C(S(=O)(=O)[N-]C(=O)C2=CCCC2)SC=C1	REAL250004844841	0	29	-1.0	-55.41	273.69	2.41	-53.00
CC1=C(S(=O)(=O)[N-]C(=O)C2=CN(C)C=C2)SC=C1	REAL250004844842	0	29	-1.0	-60.81	282.44	2.43	-58.38
CC1=C(S(=O)(=O)[N-]C(=O)C=C2CCC2)SC=C1	REAL250004844843	0	29	-1.0	-55.18	274.81	2.53	-52.65
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CCCO2)SC=C1	REAL250004844844	0	32	-1.0	-55.11	290.35	0.67	-54.44
CCC1(C(=O)[N-]S(=O)(=O)C2=C(C)C=CS2)COC1	REAL250004844845	0	32	-1.0	-52.05	287.43	0.59	-51.46
COCC(C)CC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844846	0	34	-1.0	-51.95	306.83	0.99	-50.96
CC1=C(S(=O)(=O)[N-]C(=O)CC2=CC=CN=C2)SC=C1	REAL250004844847	0	30	-1.0	-52.36	290.48	1.72	-50.64
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2C)SC=C1	REAL250004844848	0	30	-1.0	-52.53	284.54	1.78	-50.75
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844849	0	34	-1.0	-53.11	299.83	3.16	-49.95
CC=C(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844850	0	28	-1.0	-54.75	266.07	1.90	-52.85
CC1=C(S(=O)(=O)[N-]C(=O)C2CC23CCC3)SC=C1	REAL250004844851	0	32	-1.0	-54.09	293.47	3.24	-50.85
CCC(CC)CC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844852	0	36	-1.0	-51.76	306.22	3.06	-48.70
CCC(=CC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1)CC	REAL250004844853	0	34	-1.0	-53.08	305.43	3.32	-49.76
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC(C)=CN=C2)SC=C1	REAL250004844854	0	30	-1.0	-53.48	289.70	1.77	-51.71
CC1=C(S(=O)(=O)[N-]C(=O)C=C2CCC(C)C2)SC=C1	REAL250004844855	0	35	-1.0	-54.41	310.95	3.77	-50.64
CC1=C(S(=O)(=O)[N-]C(=O)C2(C(C)C)CC2)SC=C1	REAL250004844856	0	34	-1.0	-53.14	298.10	3.20	-49.94
CC1=C(S(=O)(=O)[N-]C(=O)C2CCSC2)SC=C1	REAL250004844857	0	29	-1.0	-47.19	277.32	2.18	-45.01
CC1=C(S(=O)(=O)[N-]C(=O)C2CC(C)C2)SC=C1	REAL250004844858	0	31	-1.0	-51.26	279.66	2.52	-48.74
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CC2)SC=C1	REAL250004844859	0	28	-1.0	-51.73	263.34	2.12	-49.61
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC(C)=C(C)O2)SC=C1	REAL250004844860	0	31	-1.0	-57.48	297.22	2.25	-55.23
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844861	0	35	-1.0	-51.27	316.70	4.16	-47.11
CSC=CC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844862	0	26	-1.0	-52.27	271.32	1.43	-50.84
CC1=C(S(=O)(=O)[N-]C(=O)C(C2CC2)C2CC2)SC=C1	REAL250004844863	0	35	-1.0	-50.24	311.63	4.71	-45.53
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)SC=C1	REAL250004844864	0	31	-1.0	-51.33	280.25	2.67	-48.66
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C=N2)SC=C1	REAL250004844865	0	30	-1.0	-59.08	290.56	1.66	-57.42
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=C(C)C=CS2)O1	REAL250004844866	0	31	-1.0	-54.50	298.32	2.45	-52.05
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844867	0	34	-1.0	-49.96	307.67	0.92	-49.04
CC1=C(S(=O)(=O)[N-]C(=O)CC2=CC=CO2)SC=C1	REAL250004844868	0	28	-1.0	-53.29	276.41	1.62	-51.67
CSC(C)CC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844869	0	31	-1.0	-53.44	296.22	2.31	-51.13
CCC(SC)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844870	0	31	-1.0	-53.59	295.53	2.44	-51.15
CC1=C(S(=O)(=O)[N-]C(=O)C2CCCCO2)SC=C1	REAL250004844871	0	32	-1.0	-53.98	287.39	2.05	-51.93
CC1=C(S(=O)(=O)[N-]C(=O)C2=C(C)CCC2)SC=C1	REAL250004844872	0	32	-1.0	-54.78	289.97	3.08	-51.70
CCC(C)OCC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844873	0	34	-1.0	-54.32	311.28	2.40	-51.92
CC1=C(S(=O)(=O)[N-]C(=O)C2CC2(C)C)SC=C1	REAL250004844874	0	31	-1.0	-52.75	282.75	2.51	-50.24
CC1=C(S(=O)(=O)[N-]C(=O)C23CCC(CC2)C3)SC=C1	REAL250004844875	0	35	-1.0	-53.61	301.76	3.48	-50.13
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)COC2)SC=C1	REAL250004844876	0	29	-1.0	-47.29	270.31	-0.20	-47.49
CC1=C(S(=O)(=O)[N-]C(=O)C2CCCC2C)SC=C1	REAL250004844877	0	34	-1.0	-51.76	292.20	3.05	-48.71
CC1=C(S(=O)(=O)[N-]C(=O)COC(C)(C)C)SC=C1	REAL250004844878	0	34	-1.0	-54.58	304.51	1.99	-52.59
C#CCCCCC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844879	0	32	-1.0	-50.98	305.94	3.35	-47.63
COCC1(C(=O)[N-]S(=O)(=O)C2=C(C)C=CS2)CC1	REAL250004844880	0	32	-1.0	-54.95	294.20	1.88	-53.07
CC1=C(S(=O)(=O)[N-]C(=O)C2=C(C)N=CO2)SC=C1	REAL250004844881	0	27	-1.0	-52.85	268.37	-1.87	-54.72
CC(C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1)=C1CCCC1	REAL250004844882	0	35	-1.0	-55.65	308.48	3.92	-51.73
C#CCOCCC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844883	0	30	-1.0	-49.84	296.95	1.10	-48.74
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC(C)C2)SC=C1	REAL250004844884	0	34	-1.0	-51.44	296.79	3.17	-48.27
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=[N+]([O-])C=C2)SC=C1	REAL250004844885	0	28	-1.0	-50.55	280.70	1.52	-49.03
CC1=C(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2)SC=C1	REAL250004844886	0	26	-1.0	-47.84	263.19	0.93	-46.91
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844887	0	36	-1.0	-53.87	306.25	2.68	-51.19
CC1=C(S(=O)(=O)[N-]C(=O)C2=CCOCC2)SC=C1	REAL250004844888	0	30	-1.0	-53.93	280.35	0.70	-53.23
CC#CCCCC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844889	0	32	-1.0	-53.44	306.24	3.54	-49.90
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CCOC2)SC=C1	REAL250004844890	0	32	-1.0	-49.64	289.16	0.30	-49.34
CC1=C(S(=O)(=O)[N-]C(=O)C2C=CCCC2)SC=C1	REAL250004844891	0	32	-1.0	-51.33	286.74	3.12	-48.21
COC1(C(=O)[N-]S(=O)(=O)C2=C(C)C=CS2)CCC1	REAL250004844892	0	32	-1.0	-51.29	289.06	0.79	-50.50
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844893	0	28	-1.0	-48.84	274.34	-1.81	-50.65
C#CCCCCCC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844894	0	35	-1.0	-52.60	327.44	4.14	-48.46
COC(C)CCC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844895	0	34	-1.0	-52.48	310.38	1.12	-51.36
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844896	0	36	-1.0	-51.48	308.25	3.01	-48.47
C=CCC1(C(=O)[N-]S(=O)(=O)C2=C(C)C=CS2)CCC1	REAL250004844897	0	35	-1.0	-50.72	307.52	4.41	-46.31
C#CCCCC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844898	0	29	-1.0	-52.30	284.41	2.58	-49.72
CC1=C(S(=O)(=O)[N-]C(=O)CC2(C)CC2)SC=C1	REAL250004844899	0	31	-1.0	-51.38	286.64	2.54	-48.84
CCC(C)CC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844900	0	33	-1.0	-51.11	292.12	2.54	-48.57
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)SC=C1	REAL250004844901	0	28	-1.0	-51.96	265.03	2.13	-49.83
CC1=C(S(=O)(=O)[N-]C(=O)C=CC2=CC=CN2)SC=C1	REAL250004844902	0	30	-1.0	-56.07	290.73	1.91	-54.16
CC1=CC(C(=O)[N-]S(=O)(=O)C2=C(C)C=CS2)=CO1	REAL250004844903	0	28	-1.0	-55.76	277.92	1.64	-54.12
CC1=C(S(=O)(=O)[N-]C(=O)CC2=NNC=C2)SC=C1	REAL250004844904	0	28	-1.0	-58.93	274.71	-0.04	-58.97
CC1=C(S(=O)(=O)[N-]C(=O)C2COC(C)C2)SC=C1	REAL250004844905	0	32	-1.0	-48.08	288.05	0.76	-47.32
CC1=C(S(=O)(=O)[N-]C(=O)C(F)C(C)C)SC=C1	REAL250004844906	0	30	-1.0	-49.22	278.14	1.91	-47.31
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844907	0	31	-1.0	-50.64	294.01	1.91	-48.73
CC1=C(S(=O)(=O)[N-]C(=O)C2=CCCCCC2)SC=C1	REAL250004844908	0	35	-1.0	-55.79	304.26	3.72	-52.07
CC1=C(S(=O)(=O)[N-]C(=O)CC2=COC=C2)SC=C1	REAL250004844909	0	28	-1.0	-52.74	276.39	1.45	-51.29
COC(C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1)C(C)C	REAL250004844910	0	34	-1.0	-54.06	302.08	2.33	-51.73
CC1=C(S(=O)(=O)[N-]C(=O)C2(F)CCCC2)SC=C1	REAL250004844911	0	31	-1.0	-50.50	282.32	2.53	-47.97
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)SC=C1	REAL250004844912	0	28	-1.0	-52.90	266.36	2.04	-50.86
CC1=C(S(=O)(=O)[N-]C(=O)CC2C=CCCC2)SC=C1	REAL250004844913	0	35	-1.0	-53.67	307.79	3.68	-49.99
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844914	0	32	-1.0	-60.31	301.86	1.97	-58.34
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=NC=N2)SC=C1	REAL250004844915	0	26	-1.0	-52.97	264.11	0.81	-52.16
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC(F)C2)SC=C1	REAL250004844916	0	31	-1.0	-52.68	283.20	2.64	-50.04
CC1=C(S(=O)(=O)[N-]C(=O)C2(F)CCC2)SC=C1	REAL250004844917	0	28	-1.0	-49.97	266.32	1.99	-47.98
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C(F)F)SC=C1	REAL250004844918	0	28	-1.0	-52.27	278.78	2.19	-50.08
CCCCC(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844919	0	36	-1.0	-51.87	317.33	3.35	-48.52
CC1=C(S(=O)(=O)[N-]C(=O)C2=CN=NN2C)SC=C1	REAL250004844920	0	27	-1.0	-46.30	267.22	-0.34	-46.64
COC(C)(C)CC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844921	0	34	-1.0	-54.41	298.18	1.79	-52.62
CC1=C(S(=O)(=O)[N-]C(=O)C2=NC=CS2)SC=C1	REAL250004844922	0	24	-1.0	-54.15	259.71	-0.15	-54.30
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C#N)SC=C1	REAL250004844923	0	31	-1.0	-43.31	288.12	2.02	-41.29
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844924	0	34	-1.0	-55.88	300.65	1.70	-54.18
CCC1=C(C(=O)[N-]S(=O)(=O)C2=C(C)C=CS2)C=CO1	REAL250004844925	0	31	-1.0	-55.39	295.49	2.39	-53.00
CC1=C(S(=O)(=O)[N-]C(=O)C2=C(C)N(C)C=C2)SC=C1	REAL250004844926	0	32	-1.0	-61.63	297.64	2.89	-58.74
CC1=C(S(=O)(=O)[N-]C(=O)CCC(F)F)SC=C1	REAL250004844927	0	27	-1.0	-50.13	269.82	1.54	-48.59
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844928	0	31	-1.0	-54.90	287.07	2.58	-52.32
CC1=C(S(=O)(=O)[N-]C(=O)CC2OCCO2)SC=C1	REAL250004844929	0	30	-1.0	-54.14	282.77	0.02	-54.12
COC(C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1)C1CC1	REAL250004844930	0	32	-1.0	-51.78	295.41	2.51	-49.27
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=NC(C)=C2)SC=C1	REAL250004844931	0	30	-1.0	-52.22	290.04	1.75	-50.47
CC1=C(S(=O)(=O)[N-]C(=O)C(C)(C)C(F)F)SC=C1	REAL250004844932	0	30	-1.0	-48.12	285.69	1.92	-46.20
CC1=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCOC2)SC=C1	REAL250004844933	0	32	-1.0	-51.66	290.16	0.65	-51.01
CSC1(C(=O)[N-]S(=O)(=O)C2=C(C)C=CS2)CC1	REAL250004844934	0	29	-1.0	-49.58	285.12	2.76	-46.82
CCC(C)CCC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844935	0	36	-1.0	-51.23	314.43	3.23	-48.00
CC1=C(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C2)SC=C1	REAL250004844936	0	34	-1.0	-53.05	302.66	2.91	-50.14
CC1=COC(C(=O)[N-]S(=O)(=O)C2=C(C)C=CS2)=C1C	REAL250004844937	0	31	-1.0	-56.57	294.92	2.17	-54.40
CC1=C(S(=O)(=O)[N-]C(=O)COC(F)F)SC=C1	REAL250004844938	0	25	-1.0	-51.55	259.98	0.25	-51.30
CC1=C(S(=O)(=O)[N-]C(=O)C2=NN(C)N=C2)SC=C1	REAL250004844939	0	27	-1.0	-53.95	272.02	-1.06	-55.01
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844940	0	31	-1.0	-57.12	299.87	2.24	-54.88
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CC=CCC2)SC=C1	REAL250004844941	0	35	-1.0	-50.82	303.52	3.46	-47.36
CC1=C(S(=O)(=O)[N-]C(=O)CC2CCC3CC32)SC=C1	REAL250004844942	0	35	-1.0	-51.90	307.25	3.83	-48.07
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844943	0	31	-1.0	-52.18	286.48	2.86	-49.32
CC1=C(S(=O)(=O)[N-]C(=O)C2CC2(F)F)SC=C1	REAL250004844944	0	25	-1.0	-50.81	259.16	1.44	-49.37
CC1=C(S(=O)(=O)[N-]C(=O)CCCC(C)C)SC=C1	REAL250004844945	0	36	-1.0	-51.23	317.70	3.35	-47.88
CC1=C(S(=O)(=O)[N-]C(=O)C2=NSC=C2)SC=C1	REAL250004844946	0	24	-1.0	-56.32	258.26	0.27	-56.05
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844947	0	30	-1.0	-56.22	296.25	2.10	-54.12
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844948	0	31	-1.0	-53.32	286.68	2.59	-50.73
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844949	0	31	-1.0	-51.73	284.83	2.12	-49.61
CC1=C(S(=O)(=O)[N-]C(=O)CSC2CC2)SC=C1	REAL250004844950	0	29	-1.0	-52.09	290.75	2.66	-49.43
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)SC=C1	REAL250004844951	0	32	-1.0	-53.82	299.83	3.54	-50.28
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844952	0	34	-1.0	-52.61	305.23	2.82	-49.79
CCC1CC1C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844953	0	31	-1.0	-52.85	283.49	2.73	-50.12
CC1=C(S(=O)(=O)[N-]C(=O)C(C)C(C)(F)F)SC=C1	REAL250004844954	0	30	-1.0	-56.93	283.73	1.97	-54.96
CC1=C(S(=O)(=O)[N-]C(=O)CCCC#N)SC=C1	REAL250004844955	0	28	-1.0	-54.43	277.99	1.80	-52.63
CC1=C(S(=O)(=O)[N-]C(=O)CC2(C#N)CC2)SC=C1	REAL250004844956	0	29	-1.0	-59.73	283.62	2.14	-57.59
CCCC(OC)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844957	0	34	-1.0	-54.34	306.78	2.04	-52.30
CC1=C(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2)SC=C1	REAL250004844958	0	28	-1.0	-62.57	277.13	0.56	-62.01
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844959	0	34	-1.0	-51.87	307.93	3.67	-48.20
CC1=C(S(=O)(=O)[N-]C(=O)C2=CN=CS2)SC=C1	REAL250004844960	0	24	-1.0	-52.30	259.42	-0.03	-52.33
CC1=C(S(=O)(=O)[N-]C(=O)CCCC2CC2)SC=C1	REAL250004844961	0	34	-1.0	-51.19	310.27	3.62	-47.57
CC1=C(S(=O)(=O)[N-]C(=O)CC2CC2C)SC=C1	REAL250004844962	0	31	-1.0	-51.91	287.95	2.73	-49.18
CC1=C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=N2)SC=C1	REAL250004844963	0	27	-1.0	-56.65	272.63	-0.91	-57.56
CC1=C(S(=O)(=O)[N-]C(=O)C2=CN=CN2C)SC=C1	REAL250004844964	0	28	-1.0	-54.51	272.39	2.43	-52.08
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844965	0	32	-1.0	-51.08	299.53	2.81	-48.27
CC1=C(S(=O)(=O)[N-]C(=O)C2(F)CCOC2)SC=C1	REAL250004844966	0	29	-1.0	-48.43	273.32	-0.02	-48.45
CC1=C(S(=O)(=O)[N-]C(=O)C2(CCF)CC2)SC=C1	REAL250004844967	0	31	-1.0	-50.08	292.62	2.78	-47.30
CC1=C(S(=O)(=O)[N-]C(=O)C(C)(C)C2CC2)SC=C1	REAL250004844968	0	34	-1.0	-53.42	299.60	2.97	-50.45
CC1=C(S(=O)(=O)[N-]C(=O)C2=CCC(C)CC2)SC=C1	REAL250004844969	0	35	-1.0	-54.95	309.86	3.74	-51.21
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C)N=N2)SC=C1	REAL250004844970	0	29	-1.0	-57.27	285.79	0.52	-56.75
CC1=C(S(=O)(=O)[N-]C(=O)C(C)C2CCC2)SC=C1	REAL250004844971	0	34	-1.0	-52.31	302.50	3.17	-49.14
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844972	0	31	-1.0	-63.07	295.58	1.25	-61.82
CC1=C(S(=O)(=O)[N-]C(=O)C2=C(C)C=NN2C)SC=C1	REAL250004844973	0	31	-1.0	-50.73	290.59	1.75	-48.98
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])SC=C1	REAL250004844974	0	27	-1.0	-45.81	272.61	1.81	-44.00
CC1=C(S(=O)(=O)[N-]C(=O)C2CC3C=CC2C3)SC=C1	REAL250004844975	0	33	-1.0	-52.09	291.91	3.41	-48.68
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC3CC3C2)SC=C1	REAL250004844976	0	35	-1.0	-51.16	302.49	3.83	-47.33
CC1=C(S(=O)(=O)[N-]C(=O)C2CC23CC3)SC=C1	REAL250004844977	0	29	-1.0	-52.60	276.15	2.89	-49.71
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CC2(F)F)SC=C1	REAL250004844978	0	28	-1.0	-51.91	276.78	2.16	-49.75
CC1=C(S(=O)(=O)[N-]C(=O)C(F)=C2CCC2)SC=C1	REAL250004844979	0	29	-1.0	-53.17	281.12	2.59	-50.58
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CC2F)SC=C1	REAL250004844980	0	28	-1.0	-57.43	270.57	2.08	-55.35
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844981	0	34	-1.0	-51.34	301.18	2.68	-48.66
CC1=C(S(=O)(=O)[N-]C(=O)C2CC3(CCC3)C2)SC=C1	REAL250004844982	0	35	-1.0	-52.98	311.23	3.65	-49.33
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2=C(C)C=CS2)=N1	REAL250004844983	0	31	-1.0	-63.05	298.44	1.42	-61.63
CC1=C(S(=O)(=O)[N-]C(=O)C2(F)CC2)SC=C1	REAL250004844984	0	25	-1.0	-49.65	250.31	1.50	-48.15
CC1=C(S(=O)(=O)[N-]C(=O)C=CC2CCCC2)SC=C1	REAL250004844985	0	35	-1.0	-53.80	314.57	3.78	-50.02
COC1(C(=O)[N-]S(=O)(=O)C2=C(C)C=CS2)CC1	REAL250004844986	0	29	-1.0	-50.37	274.26	0.61	-49.76
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC(=O)C2)SC=C1	REAL250004844987	0	30	-1.0	-47.83	280.17	1.67	-46.16
CC1=C(S(=O)(=O)[N-]C(=O)CC2=NN(C)C=C2)SC=C1	REAL250004844988	0	31	-1.0	-61.22	297.68	1.27	-59.95
CC1=C(S(=O)(=O)[N-]C(=O)C2(CF)CCC2)SC=C1	REAL250004844989	0	31	-1.0	-54.50	283.48	2.88	-51.62
CC1=C(S(=O)(=O)[N-]C(=O)CCCCC#N)SC=C1	REAL250004844990	0	31	-1.0	-51.74	299.51	2.57	-49.17
CC1=C(S(=O)(=O)[N-]C(=O)C2(CF)CC2)SC=C1	REAL250004844991	0	28	-1.0	-47.36	268.07	2.21	-45.15
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2CCC2)SC=C1	REAL250004844992	0	35	-1.0	-52.81	313.32	4.20	-48.61
CC1=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC3)SC=C1	REAL250004844993	0	30	-1.0	-52.83	279.43	0.66	-52.17
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004844994	0	36	-1.0	-53.32	311.79	2.98	-50.34
CC1=C(S(=O)(=O)[N-]C(=O)C2CC3CC3C2)SC=C1	REAL250004844995	0	32	-1.0	-53.33	288.91	3.13	-50.20
CC1=C(S(=O)(=O)[N-]C(=O)C2CCCC3CC32)SC=C1	REAL250004844996	0	35	-1.0	-51.73	302.45	3.74	-47.99
CC1=C(CC(=O)[N-]S(=O)(=O)C2=C(C)C=CS2)OC=C1	REAL250004844997	0	31	-1.0	-54.05	296.96	2.27	-51.78
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC2(C)C)SC=C1	REAL250004844998	0	34	-1.0	-52.13	297.94	2.93	-49.20
CC1=C(S(=O)(=O)[N-]C(=O)COCC(F)F)SC=C1	REAL250004844999	0	28	-1.0	-58.93	283.25	1.16	-57.77
CCCC=CC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004845000	0	31	-1.0	-53.30	291.84	2.66	-50.64
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004845001	0	28	-1.0	-54.33	272.37	1.64	-52.69
COCC(OC)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004845002	0	32	-1.0	-52.01	299.11	0.05	-51.96
COC1CC(C(=O)[N-]S(=O)(=O)C2=C(C)C=CS2)C1	REAL250004845003	0	32	-1.0	-53.44	293.31	0.92	-52.52
CC1=C(S(=O)(=O)[N-]C(=O)C(C)CF)SC=C1	REAL250004845004	0	27	-1.0	-46.48	262.01	1.29	-45.19
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2COC(=O)N2)SC=C1	REAL250004845005	0	27	-1.0	-50.26	268.02	-2.88	-53.14
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004845006	0	31	-1.0	-51.62	296.51	3.04	-48.58
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004845006	1	32	0.0	-47.26	299.94	3.55	-43.71
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3COC[C@@H]32)SC=C1	REAL250004845007	0	30	-1.0	-51.92	282.18	0.63	-51.29
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)SC=C1	REAL250004845008	0	32	-1.0	-52.75	290.07	3.14	-49.61
CC1=C(S(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)SC=C1	REAL250004845009	0	32	-1.0	-53.54	294.31	3.15	-50.39
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004845010	0	31	-1.0	-55.17	297.63	1.41	-53.76
CC1=C(S(=O)(=O)[N-]C(=O)C2=CON=C2C)SC=C1	REAL250004845011	0	27	-1.0	-49.34	269.74	0.86	-48.48
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)O2)SC=C1	REAL250004845012	0	28	-1.0	-54.61	271.69	2.00	-52.61
CC1=C(S(=O)(=O)[N-]C(=O)C23CC2CCCC3)SC=C1	REAL250004845013	0	35	-1.0	-55.53	305.22	3.64	-51.89
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004845014	0	34	-1.0	-55.68	303.94	1.98	-53.70
CC1=C(S(=O)(=O)[N-]C(=O)C2CC(C3CC3)C2)SC=C1	REAL250004845015	0	35	-1.0	-51.50	312.49	4.14	-47.36
CC1=C(S(=O)(=O)[N-]C(=O)C2C(C)C2C2CC2)SC=C1	REAL250004845016	0	35	-1.0	-54.46	317.87	4.03	-50.43
CC1=C(S(=O)(=O)[N-]C(=O)C2CCCC23CC3)SC=C1	REAL250004845017	0	35	-1.0	-53.35	306.76	3.72	-49.63
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=N2)SC=C1	REAL250004845018	0	26	-1.0	-57.08	264.14	-0.08	-57.16
COCC=CC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004845019	0	29	-1.0	-54.09	282.61	0.16	-53.93
CC1=C(S(=O)(=O)[N-]C(=O)C2=COC(C#N)=C2)SC=C1	REAL250004845020	0	26	-1.0	-47.85	276.82	1.33	-46.52
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004845021	0	27	-1.0	-58.06	268.99	0.72	-57.34
CC1=C(S(=O)(=O)[N-]C(=O)C2CC2C2CC2C)SC=C1	REAL250004845022	0	35	-1.0	-54.39	315.26	3.99	-50.40
CC1=C(S(=O)(=O)[N-]C(=O)C2=NN(C)N=N2)SC=C1	REAL250004845023	0	26	-1.0	-55.12	266.94	-1.51	-56.63
CC1=COC(C(=O)[N-]S(=O)(=O)C2=C(C)C=CS2)=C1	REAL250004845024	0	28	-1.0	-54.52	275.15	1.61	-52.91
CC1=C(S(=O)(=O)[N-]C(=O)C2=C(C)N=CN2)SC=C1	REAL250004845025	0	28	-1.0	-53.26	272.42	0.87	-52.39
CCCC(CC)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004845026	0	36	-1.0	-51.25	311.66	3.85	-47.40
CC1=C(S(=O)(=O)[N-]C(=O)C2C3(CC3)C23CC3)SC=C1	REAL250004845027	0	33	-1.0	-53.74	308.08	4.42	-49.32
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC=CCC2)SC=C1	REAL250004845028	0	35	-1.0	-52.05	303.82	3.56	-48.49
CC1=C(S(=O)(=O)[N-]C(=O)C[C@@H]2C[C@H]2C2CC2)SC=C1	REAL250004845029	0	35	-1.0	-50.41	317.75	4.47	-45.94
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004845030	0	34	-1.0	-49.39	297.52	2.79	-46.60
CC1=C(S(=O)(=O)[N-]C(=O)COC2CC2)SC=C1	REAL250004845031	0	29	-1.0	-54.24	280.58	1.65	-52.59
CC1=C(S(=O)(=O)[N-]C(=O)C2CC(C)CO2)SC=C1	REAL250004845032	0	32	-1.0	-54.13	289.93	1.87	-52.26
C=C1CCC(C(=O)[N-]S(=O)(=O)C2=C(C)C=CS2)CC1	REAL250004845033	0	35	-1.0	-52.03	310.18	3.51	-48.52
CC1=C(S(=O)(=O)[N-]C(=O)C2(C3CC3)CCC2)SC=C1	REAL250004845034	0	35	-1.0	-52.30	303.55	3.90	-48.40
CC1=C(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)SC=C1	REAL250004845035	0	32	-1.0	-51.84	287.81	3.67	-48.17
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CC[C@H]2C)SC=C1	REAL250004845036	0	35	-1.0	-51.83	305.47	3.60	-48.23
C#CCSCC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004845037	0	27	-1.0	-53.22	285.97	2.36	-50.86
CC1=C(S(=O)(=O)[N-]C(=O)C2=NC=CC=N2)SC=C1	REAL250004845038	0	26	-1.0	-62.24	264.74	0.21	-62.03
CC1=C(S(=O)(=O)[N-]C(=O)C2C3CCC(=O)C32)SC=C1	REAL250004845039	0	31	-1.0	-54.69	292.09	2.24	-52.45
CC1=C(S(=O)(=O)[N-]C(=O)CC2=CON=C2)SC=C1	REAL250004845040	0	27	-1.0	-50.56	270.66	0.90	-49.66
CC1=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)SC=C1	REAL250004845041	0	32	-1.0	-55.41	291.63	3.08	-52.33
CC1=C(S(=O)(=O)[N-]C(=O)CC2CC=CCC2)SC=C1	REAL250004845042	0	35	-1.0	-52.28	307.72	3.70	-48.58
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)C=CCC2)SC=C1	REAL250004845043	0	32	-1.0	-52.45	291.09	2.81	-49.64
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004845044	0	34	-1.0	-51.15	306.55	3.10	-48.05
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=C(F)O2)SC=C1	REAL250004845045	0	25	-1.0	-49.72	262.13	0.93	-48.79
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CC=CC2)SC=C1	REAL250004845046	0	32	-1.0	-51.10	288.34	2.93	-48.17
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004845047	0	31	-1.0	-52.32	295.28	-1.18	-53.50
CC1=C(S(=O)(=O)[N-]C(=O)C2CC3CCCC32)SC=C1	REAL250004845048	0	35	-1.0	-51.66	297.68	3.69	-47.97
CC1=C(S(=O)(=O)[N-]C(=O)CCC2(C)CC2)SC=C1	REAL250004845049	0	34	-1.0	-51.40	305.10	3.21	-48.19
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC2F)SC=C1	REAL250004845050	0	28	-1.0	-54.58	265.15	2.01	-52.57
COC1(CC(=O)[N-]S(=O)(=O)C2=C(C)C=CS2)CC1	REAL250004845051	0	32	-1.0	-55.06	297.53	2.23	-52.83
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)SC=C1	REAL250004845052	0	28	-1.0	-54.20	271.69	2.26	-51.94
CC1=C(S(=O)(=O)[N-]C(=O)C(C)(C)CF)SC=C1	REAL250004845053	0	30	-1.0	-46.76	281.07	1.81	-44.95
CC1=C(S(=O)(=O)[N-]C(=O)C2CC=CCO2)SC=C1	REAL250004845054	0	30	-1.0	-53.52	279.26	1.89	-51.63
CC1=C(S(=O)(=O)[N-]C(=O)CC2CC(F)C2)SC=C1	REAL250004845055	0	31	-1.0	-50.26	290.19	2.67	-47.59
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004845056	0	34	-1.0	-51.23	313.08	3.28	-47.95
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)SC=C1	REAL250004845057	0	26	-1.0	-47.28	267.17	1.72	-45.56
CC1=C(S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-])SC=C1	REAL250004845058	0	29	-1.0	-52.77	286.23	1.69	-51.08
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)SC=C1	REAL250004845059	0	26	-1.0	-59.47	261.95	1.67	-57.80
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004845060	0	31	-1.0	-50.86	291.58	2.50	-48.36
CCC(C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1)C(C)C	REAL250004845061	0	36	-1.0	-51.11	306.52	3.63	-47.48
CC(=CC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1)C(C)C	REAL250004845062	0	34	-1.0	-53.40	303.23	3.07	-50.33
CC(C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1)=C1CC1	REAL250004845063	0	29	-1.0	-53.89	278.09	2.95	-50.94
CC1=C(S(=O)(=O)[N-]C(=O)C2CC(F)C2)SC=C1	REAL250004845064	0	28	-1.0	-51.38	266.50	2.05	-49.33
CCC(F)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004845065	0	27	-1.0	-50.08	263.63	1.32	-48.76
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CC(C)C2)SC=C1	REAL250004845066	0	34	-1.0	-52.52	293.85	2.93	-49.59
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004845067	0	32	-1.0	-61.45	300.40	2.15	-59.30
C#CC1(C(=O)[N-]S(=O)(=O)C2=C(C)C=CS2)CCCC1	REAL250004845068	0	33	-1.0	-53.00	301.38	3.43	-49.57
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CC(C#N)C2)SC=C1	REAL250004845069	0	32	-1.0	-48.33	294.92	2.57	-45.76
CC1=C(S(=O)(=O)[N-]C(=O)CC2=CC=NN2C)SC=C1	REAL250004845070	0	31	-1.0	-52.52	295.91	1.01	-51.51
CC1=C(S(=O)(=O)[N-]C(=O)C2=C(C)OCC2)SC=C1	REAL250004845071	0	30	-1.0	-53.15	280.32	1.19	-51.96
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004845072	0	32	-1.0	-56.97	298.30	3.74	-53.23
CC1=C(S(=O)(=O)[N-]C(=O)CCC(N)=O)SC=C1	REAL250004845073	0	28	-1.0	-51.78	273.34	-2.66	-54.44
CC1=C(S(=O)(=O)[N-]C(=O)C2CC2F)SC=C1	REAL250004845074	0	25	-1.0	-48.12	252.97	1.39	-46.73
CC1=C(S(=O)(=O)[N-]C(=O)CN2N=CN=N2)SC=C1	REAL250004845075	0	26	-1.0	-52.31	265.97	-0.33	-52.64
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004845076	0	34	-1.0	-51.25	308.70	3.25	-48.00
CC1=C(S(=O)(=O)[N-]C(=O)C=CC2CC2)SC=C1	REAL250004845077	0	29	-1.0	-53.55	281.21	2.70	-50.85
CC1=C(S(=O)(=O)[N-]C(=O)C(F)CC2CC2)SC=C1	REAL250004845078	0	31	-1.0	-50.31	295.51	2.88	-47.43
CC1=C(S(=O)(=O)[N-]C(=O)C2COC(=O)N2)SC=C1	REAL250004845079	0	27	-1.0	-48.56	265.56	-2.74	-51.30
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2COC(=O)N2)SC=C1	REAL250004845080	0	27	-1.0	-48.86	265.57	-2.76	-51.62
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004845081	0	32	-1.0	-54.88	297.00	3.41	-51.47
CC1=C(S(=O)(=O)[N-]C(=O)CCOC2CC2)SC=C1	REAL250004845082	0	32	-1.0	-49.22	301.53	1.33	-47.89
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CC(F)C2)SC=C1	REAL250004845083	0	31	-1.0	-48.48	282.94	2.52	-45.96
CCSC(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004845084	0	31	-1.0	-53.78	298.72	2.41	-51.37
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)C(F)F)SC=C1	REAL250004845085	0	30	-1.0	-49.05	284.84	2.10	-46.95
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)SC=C1	REAL250004845086	0	28	-1.0	-51.96	265.03	2.13	-49.83
CC1=C(S(=O)(=O)[N-]C(=O)C(F)CC(C)C)SC=C1	REAL250004845087	0	33	-1.0	-50.09	300.58	2.56	-47.53
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004845088	0	28	-1.0	-49.07	287.00	2.36	-46.71
CCC(CC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1)OC	REAL250004845089	0	34	-1.0	-52.74	304.17	1.87	-50.87
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C(C)C)SC=C1	REAL250004845090	0	34	-1.0	-53.85	308.00	3.29	-50.56
CC1=C(S(=O)(=O)[N-]C(=O)C23CC(C2)CO3)SC=C1	REAL250004845091	0	30	-1.0	-54.60	277.28	0.61	-53.99
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)SC=C1	REAL250004845092	0	32	-1.0	-50.60	287.13	3.11	-47.49
CC1=C(S(=O)(=O)[N-]C(=O)CC2CC(=O)C2)SC=C1	REAL250004845093	0	30	-1.0	-51.88	286.30	1.66	-50.22
CC1=C(S(=O)(=O)[N-]C(=O)CC2=CN=CN=C2)SC=C1	REAL250004845094	0	29	-1.0	-50.30	285.28	1.51	-48.79
CC1=C(S(=O)(=O)[N-]C(=O)C(C)(C)CC#N)SC=C1	REAL250004845095	0	31	-1.0	-44.79	293.10	1.92	-42.87
CC1=C(S(=O)(=O)[N-]C(=O)C2CC(C)(F)C2)SC=C1	REAL250004845096	0	31	-1.0	-52.78	288.66	2.44	-50.34
CCSCC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004845097	0	28	-1.0	-52.11	280.19	1.83	-50.28
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC(C)O2)SC=C1	REAL250004845098	0	32	-1.0	-55.00	290.54	2.02	-52.98
CC1=C(S(=O)(=O)[N-]C(=O)C2(C#N)CC2(C)C)SC=C1	REAL250004845099	0	32	-1.0	-49.29	301.53	2.72	-46.57
CC1=C(S(=O)(=O)[N-]C(=O)C[C@@H]2CC=CCC2)SC=C1	REAL250004845100	0	35	-1.0	-50.66	304.99	3.86	-46.80
CC1=C(S(=O)(=O)[N-]C(=O)C2CC=C(C)CC2)SC=C1	REAL250004845101	0	35	-1.0	-50.90	307.79	3.69	-47.21
CC1=C(S(=O)(=O)[N-]C(=O)CC23CC(C2)C3)SC=C1	REAL250004845102	0	32	-1.0	-51.30	287.36	3.38	-47.92
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004845103	0	32	-1.0	-53.77	305.51	3.32	-50.45
CC1=C(S(=O)(=O)[N-]C(=O)CC2CC=CC2)SC=C1	REAL250004845104	0	32	-1.0	-52.17	291.68	3.03	-49.14
CC1=C(S(=O)(=O)[N-]C(=O)CCCCCF)SC=C1	REAL250004845105	0	33	-1.0	-52.07	306.75	2.97	-49.10
CC1=C(S(=O)(=O)[N-]C(=O)C2CC(=O)CO2)SC=C1	REAL250004845106	0	28	-1.0	-49.53	272.29	0.28	-49.25
CC1=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](F)C3)SC=C1	REAL250004845107	0	29	-1.0	-54.80	278.71	2.74	-52.06
CC1=C(S(=O)(=O)[N-]C(=O)CC2CC3CC3C2)SC=C1	REAL250004845108	0	35	-1.0	-52.23	309.42	3.91	-48.32
CC1=C(S(=O)(=O)[N-]C(=O)C2=CCCOC2)SC=C1	REAL250004845109	0	30	-1.0	-53.39	280.33	0.72	-52.67
C=CC1(C(=O)[N-]S(=O)(=O)C2=C(C)C=CS2)CCC1	REAL250004845110	0	32	-1.0	-52.99	288.22	3.25	-49.74
CC1=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H](C)C3)SC=C1	REAL250004845111	0	32	-1.0	-55.03	294.26	3.10	-51.93
CC1=C(S(=O)(=O)[N-]C(=O)C2COC(=O)O2)SC=C1	REAL250004845112	0	26	-1.0	-50.21	261.80	1.07	-49.14
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004845113	0	28	-1.0	-53.98	268.58	0.61	-53.37
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)SC=C1	REAL250004845114	0	32	-1.0	-52.45	282.09	3.11	-49.34
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC=N2)SC=C1	REAL250004845115	0	30	-1.0	-59.58	290.60	1.69	-57.89
CC1=CC(C(=O)[N-]S(=O)(=O)C2=C(C)C=CS2)=NN1C	REAL250004845116	0	31	-1.0	-63.41	296.46	1.04	-62.37
CC1=C(S(=O)(=O)[N-]C(=O)CC2CC3(CC3)C2)SC=C1	REAL250004845117	0	35	-1.0	-52.19	315.92	3.96	-48.23
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)SC=C1	REAL250004845118	0	25	-1.0	-49.76	255.14	1.65	-48.11
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)SC=C1	REAL250004845119	0	25	-1.0	-51.23	257.65	1.50	-49.73
CC1=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](C)C3)SC=C1	REAL250004845120	0	32	-1.0	-54.03	293.10	3.29	-50.74
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)O2)SC=C1	REAL250004845121	0	28	-1.0	-51.53	271.48	1.95	-49.58
CC1=C(S(=O)(=O)[N-]C(=O)C(F)C2CCC2)SC=C1	REAL250004845122	0	31	-1.0	-50.53	285.72	2.57	-47.96
CC1=C(S(=O)(=O)[N-]C(=O)C23CC(C2)OC3)SC=C1	REAL250004845123	0	30	-1.0	-49.69	277.37	0.47	-49.22
CC1=C(S(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)SC=C1	REAL250004845124	0	31	-1.0	-52.37	278.88	2.44	-49.93
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CCO[C@H]2C)SC=C1	REAL250004845125	0	32	-1.0	-54.42	287.84	0.47	-53.95
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C(F)F)SC=C1	REAL250004845126	0	28	-1.0	-49.59	271.35	2.41	-47.18
CC1=C(S(=O)(=O)[N-]C(=O)C2(C#N)CC(=O)C2)SC=C1	REAL250004845127	0	28	-1.0	-43.39	281.98	1.20	-42.19
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)C=CCCC2)SC=C1	REAL250004845128	0	35	-1.0	-52.75	305.92	3.43	-49.32
CC1=C(S(=O)(=O)[N-]C(=O)C2(C3CCC3)CC2)SC=C1	REAL250004845129	0	35	-1.0	-53.71	305.77	3.93	-49.78
CC1=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)F)SC=C1	REAL250004845130	0	33	-1.0	-51.04	301.17	2.61	-48.43
CC1=C(S(=O)(=O)[N-]C(=O)CN2C=NC=N2)SC=C1	REAL250004845131	0	27	-1.0	-56.38	270.61	2.38	-54.00
C#CCOCC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004845132	0	27	-1.0	-55.23	276.03	1.39	-53.84
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004845133	0	27	-1.0	-54.00	267.86	2.53	-51.47
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)SC=C1	REAL250004845134	0	26	-1.0	-50.64	260.12	-3.13	-53.77
CC1=C(S(=O)(=O)[N-]C(=O)C2C3C4CC2CC43)SC=C1	REAL250004845135	0	33	-1.0	-53.42	290.69	3.61	-49.81
CC1=C(S(=O)(=O)[N-]C(=O)C=CC2CCC2)SC=C1	REAL250004845136	0	32	-1.0	-53.76	297.63	3.24	-50.52
CC1=CC(C(=O)[N-]S(=O)(=O)C2=C(C)C=CS2)=CN1C	REAL250004845137	0	32	-1.0	-63.32	301.63	2.90	-60.42
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=C(C)C=CS2)O1	REAL250004845138	0	27	-1.0	-51.80	269.95	-1.63	-53.43
COC1=CC=C(C(N)=O)C=C1S(=O)(=O)[N-]C(=O)C1CC1	REAL250004845139	0	33	-1.0	-67.47	298.09	-1.77	-69.24
COC1=CC=C(C(N)=O)C=C1S(=O)(=O)[N-]C(C)=O	REAL250004845140	0	29	-1.0	-65.19	267.26	-3.37	-68.56
CCC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=CC=C1OC	REAL250004845141	0	32	-1.0	-65.31	287.57	-2.55	-67.86
COCCOC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC2)=C1	REAL250004845142	0	36	-1.0	-56.40	320.40	1.13	-55.27
COCCOC1=CC=CC(S(=O)(=O)[N-]C(C)=O)=C1	REAL250004845143	0	32	-1.0	-54.14	289.58	-0.47	-54.61
CCC(=O)[N-]S(=O)(=O)C1=CC=CC(OCCOC)=C1	REAL250004845144	0	35	-1.0	-54.38	309.89	0.35	-54.03
CCCCCCOCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845145	0	37	-1.0	-46.77	329.75	2.95	-43.82
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)S1	REAL250004845146	0	26	-1.0	-46.19	275.76	-2.21	-48.40
CCC1=CC=C(CCC(=O)[N-]S(=O)(=O)CCC#N)C=C1	REAL250004845147	0	37	-1.0	-44.39	333.49	4.82	-39.57
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)O1	REAL250004845148	0	22	-1.0	-43.76	246.29	0.50	-43.26
CN1C=C(C=CC(=O)[N-]S(=O)(=O)CCC#N)C=N1	REAL250004845149	0	29	-1.0	-50.80	282.82	0.92	-49.88
N#CCCS(=O)(=O)[N-]C(=O)CCC1=CSC=C1	REAL250004845150	0	28	-1.0	-43.33	280.58	2.30	-41.03
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(F)=C1	REAL250004845151	0	25	-1.0	-42.70	259.51	2.11	-40.59
COC1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C=C1F	REAL250004845152	0	29	-1.0	-47.48	282.44	1.38	-46.10
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004845153	0	28	-1.0	-48.68	278.09	2.25	-46.43
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)CCC#N)O1	REAL250004845154	0	29	-1.0	-48.47	283.68	2.09	-46.38
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(NC(N)=O)C=C1	REAL250004845155	0	31	-1.0	-55.72	296.02	-1.94	-57.66
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1	REAL250004845156	0	26	-1.0	-47.17	267.66	2.38	-44.79
N#CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(F)=C1	REAL250004845157	0	28	-1.0	-44.31	275.61	2.64	-41.67
N#CCCS(=O)(=O)[N-]C(=O)CC1CCCCC1	REAL250004845158	0	34	-1.0	-44.51	289.04	2.82	-41.69
N#CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1Cl	REAL250004845159	0	28	-1.0	-45.86	283.10	3.00	-42.86
CCC1=CC=CC(OCC(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004845160	0	35	-1.0	-48.46	321.01	3.80	-44.66
N#CCCS(=O)(=O)[N-]C(=O)CCOCC1=CC=CC=C1	REAL250004845461	0	35	-1.0	-43.86	324.62	2.67	-41.19
N#CCCS(=O)(=O)[N-]C(=O)CN1C=CC2=CC=CC=C21	REAL250004845462	0	32	-1.0	-47.71	302.36	4.05	-43.66
CC1=CC=C2OC(C(=O)[N-]S(=O)(=O)CCC#N)=CC2=C1	REAL250004845463	0	31	-1.0	-49.11	297.68	2.94	-46.17
CN1C(C(=O)[N-]S(=O)(=O)CCC#N)=CC2=CC=CC=C21	REAL250004845464	0	32	-1.0	-48.50	297.36	3.95	-44.55
CC(CC(=O)[N-]S(=O)(=O)CCC#N)C1=CC=C(F)C=C1	REAL250004845465	0	34	-1.0	-41.97	310.44	3.84	-38.13
N#CCCS(=O)(=O)[N-]C(=O)CCC1=NC=CS1	REAL250004845466	0	27	-1.0	-44.74	275.38	0.49	-44.25
CC(C)CCSCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845467	0	34	-1.0	-45.04	314.28	3.00	-42.04
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OCC#N	REAL250004845468	0	30	-1.0	-58.85	295.35	3.08	-55.77
CC(C)COC(C)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845469	0	34	-1.0	-47.77	305.58	1.99	-45.78
N#CCCS(=O)(=O)[N-]C(=O)CC1=CC2=CC=CC=C2O1	REAL250004845470	0	31	-1.0	-49.77	297.08	3.10	-46.67
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CCC#N)S1	REAL250004845471	0	28	-1.0	-44.99	281.31	2.48	-42.51
CCC1=C(C(=O)[N-]S(=O)(=O)CCC#N)SC=C1	REAL250004845472	0	28	-1.0	-46.93	275.39	2.27	-44.66
N#CCCS(=O)(=O)[N-]C(=O)C1=CC(C(N)=O)=CS1	REAL250004845473	0	26	-1.0	-56.18	273.83	-2.32	-58.50
CS(=O)(=O)CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845474	0	24	-1.0	-58.92	250.71	-3.31	-62.23
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCC2	REAL250004845475	0	32	-1.0	-50.59	289.31	3.84	-46.75
CCOC(C(=O)[N-]S(=O)(=O)CCC#N)C1=CC=CC=C1	REAL250004845476	0	35	-1.0	-49.13	323.41	3.55	-45.58
CC(C)C1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845477	0	34	-1.0	-49.80	310.82	1.55	-48.25
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2NC(=O)OC2=C1	REAL250004845478	0	28	-1.0	-47.50	278.52	-0.48	-47.98
CCC1=NC(CC(=O)[N-]S(=O)(=O)CCC#N)=CS1	REAL250004845479	0	30	-1.0	-50.37	296.11	1.19	-49.18
CC1=CC=CC(C2(C(=O)[N-]S(=O)(=O)CCC#N)CC2)=C1	REAL250004845480	0	35	-1.0	-46.57	311.75	5.07	-41.50
CC(OCC1CC1)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845481	0	32	-1.0	-47.88	295.42	2.12	-45.76
CC1CCCCC1CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845482	0	37	-1.0	-44.66	306.01	3.29	-41.37
COCC1=NC(C(=O)[N-]S(=O)(=O)CCC#N)=CS1	REAL250004845483	0	28	-1.0	-51.62	288.16	-1.44	-53.06
N#CCCS(=O)(=O)[N-]C(=O)CC(C1CC1)C1CC1	REAL250004845484	0	35	-1.0	-43.35	308.62	3.84	-39.51
CCC1=NC=C(C(=O)[N-]S(=O)(=O)CCC#N)S1	REAL250004845485	0	27	-1.0	-46.39	276.40	0.51	-45.88
CC1=CC(C(=O)[N-]S(=O)(=O)CCC#N)=CC([N+](=O)[O-])=C1	REAL250004845486	0	30	-1.0	-44.41	296.41	3.31	-41.10
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C(=O)N1	REAL250004845487	0	28	-1.0	-60.94	271.01	-0.18	-61.12
COCCOCCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845488	0	32	-1.0	-44.71	298.35	-1.11	-45.82
CC(OCC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845489	0	35	-1.0	-49.28	323.65	3.60	-45.68
CC(C)(CC(=O)[N-]S(=O)(=O)CCC#N)C1=CC=CC=C1	REAL250004845490	0	37	-1.0	-42.65	314.59	4.05	-38.60
CC(=CC(=O)[N-]S(=O)(=O)CCC#N)C1=CC=C(F)C=C1	REAL250004845491	0	32	-1.0	-43.27	305.56	3.90	-39.37
CCCCOC(C)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845492	0	34	-1.0	-47.37	306.96	2.08	-45.29
CC(C)CCOCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845493	0	34	-1.0	-46.73	304.33	1.90	-44.83
CC(C)CCOC(C)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845494	0	37	-1.0	-47.28	324.54	2.61	-44.67
N#CCCS(=O)(=O)[N-]C(=O)COCCC1=CC=CC=C1	REAL250004845495	0	35	-1.0	-47.32	325.17	3.63	-43.69
CC(OCC1CCCO1)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845496	0	36	-1.0	-53.53	321.06	0.99	-52.54
N#CCCS(=O)(=O)[N-]C(=O)C1=CSC(C2CC2)=N1	REAL250004845497	0	28	-1.0	-51.28	284.32	1.04	-50.24
C=CCCOC(C)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845498	0	32	-1.0	-47.32	298.29	1.87	-45.45
CC1=C2OC(C(=O)[N-]S(=O)(=O)CCC#N)=CC2=CC=C1	REAL250004845499	0	31	-1.0	-49.95	297.72	2.93	-47.02
CN1N=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C1C1CC1	REAL250004845500	0	32	-1.0	-48.66	294.81	1.50	-47.16
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2COCC2=C1	REAL250004845501	0	30	-1.0	-47.92	282.81	1.28	-46.64
CC1=NC=C(C(=O)[N-]S(=O)(=O)CCC#N)S1	REAL250004845502	0	24	-1.0	-46.83	254.91	-0.24	-47.07
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCCO2	REAL250004845503	0	31	-1.0	-53.90	289.04	2.10	-51.80
CC(CC1=CC=C(F)C=C1)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845504	0	34	-1.0	-42.63	313.36	3.90	-38.73
CC(CC1=CC=CC(F)=C1)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845505	0	34	-1.0	-43.62	313.38	3.90	-39.72
CC1=CC=C([N+](=O)[O-])C=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845506	0	30	-1.0	-44.33	291.05	3.27	-41.06
N#CCCS(=O)(=O)[N-]C(=O)C=CC1=CSC=N1	REAL250004845507	0	25	-1.0	-50.02	265.55	0.27	-49.75
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CCC#N)S1	REAL250004845508	0	30	-1.0	-45.99	293.40	1.09	-44.90
CC(CC(=O)[N-]S(=O)(=O)CCC#N)C1CCCCC1	REAL250004845509	0	40	-1.0	-43.73	323.88	3.92	-39.81
CC1=NN(C)C(C)=C1C(C)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845510	0	37	-1.0	-49.60	321.03	1.64	-47.96
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)N=C1	REAL250004845511	0	28	-1.0	-43.74	278.72	-2.95	-46.69
N#CCCS(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CC1	REAL250004845512	0	25	-1.0	-42.37	254.80	1.67	-40.70
CN1C=C(CC(=O)[N-]S(=O)(=O)CCC#N)C=N1	REAL250004845513	0	28	-1.0	-47.52	272.01	0.36	-47.16
CCN1N=C(C)C=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845514	0	31	-1.0	-45.69	289.50	1.57	-44.12
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004845515	0	31	-1.0	-45.96	290.62	3.23	-42.73
CC1=CC([N+](=O)[O-])=CC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845516	0	30	-1.0	-39.54	291.02	3.28	-36.26
N#CCCS(=O)(=O)[N-]C(=O)C1CCCCCC1	REAL250004845517	0	34	-1.0	-45.05	282.14	2.54	-42.51
N#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)C=C1	REAL250004845518	0	29	-1.0	-42.48	290.05	2.96	-39.52
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1F	REAL250004845519	0	25	-1.0	-52.08	257.67	2.11	-49.97
CC1(C(=O)[N-]S(=O)(=O)CCC#N)CCOCC1	REAL250004845520	0	32	-1.0	-43.86	276.21	0.09	-43.77
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)CCC#N)=C1C	REAL250004845521	0	34	-1.0	-50.37	313.82	1.52	-48.85
CC1CCCC(CC(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004845522	0	37	-1.0	-44.49	302.86	3.20	-41.29
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)C=C1	REAL250004845523	0	28	-1.0	-46.64	278.97	2.86	-43.78
CC(C)C1=NC(C(=O)[N-]S(=O)(=O)CCC#N)=CS1	REAL250004845524	0	30	-1.0	-50.91	295.60	0.84	-50.07
CC(CC(=O)[N-]S(=O)(=O)CCC#N)C1=CC=CC=C1F	REAL250004845525	0	34	-1.0	-47.27	309.07	3.80	-43.47
N#CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(Cl)=C1	REAL250004845526	0	28	-1.0	-43.66	285.93	3.08	-40.58
CC1=CC=CC=C1C1(C(=O)[N-]S(=O)(=O)CCC#N)CC1	REAL250004845527	0	35	-1.0	-46.74	313.99	4.19	-42.55
CC1=NOC(C)=C1C(C)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845528	0	33	-1.0	-45.34	298.16	1.70	-43.64
CC1=NN2C=CC=NC2=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845529	0	30	-1.0	-61.63	292.76	1.34	-60.29
CCSC1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C=N1	REAL250004845530	0	31	-1.0	-44.00	306.00	2.29	-41.71
N#CCCS(=O)(=O)[N-]C(=O)C1CCOC2=CC=CC=C21	REAL250004845531	0	33	-1.0	-45.93	294.40	2.88	-43.05
CCC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)CCC#N)C=C1	REAL250004845532	0	37	-1.0	-46.07	329.02	4.53	-41.54
CCSC(C(=O)[N-]S(=O)(=O)CCC#N)C(C)C	REAL250004845533	0	34	-1.0	-46.20	305.52	2.96	-43.24
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845534	0	36	-1.0	-43.72	304.43	2.84	-40.88
CCCCCCC(C)CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845535	0	42	-1.0	-43.50	351.63	4.68	-38.82
CC1=CC=C(F)C(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004845536	0	28	-1.0	-52.84	272.78	2.71	-50.13
N#CCCS(=O)(=O)[N-]C(=O)CCN1CCCC1=O	REAL250004845537	0	32	-1.0	-51.44	295.27	0.65	-50.79
CC1=CC=C(C)C(CC(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004845538	0	34	-1.0	-46.22	307.37	3.73	-42.49
CN1N=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C1C(F)F	REAL250004845539	0	28	-1.0	-46.69	273.66	0.27	-46.42
CC(C)CCC(=O)NCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004845541	0	37	-1.0	-42.14	328.72	0.14	-42.00
CC(C)OC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845542	0	35	-1.0	-54.80	313.94	3.91	-50.89
N#CCCS(=O)(=O)[N-]C(=O)CC1CC2CCC1C2	REAL250004845543	0	35	-1.0	-45.65	294.04	3.12	-42.53
N#CCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CS1	REAL250004845544	0	29	-1.0	-48.83	283.62	2.97	-45.86
N#CCCS(=O)(=O)[N-]C(=O)CCCN1C=CC=N1	REAL250004845545	0	31	-1.0	-51.10	293.09	1.35	-49.75
CCOCCOC(C)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004845546	0	35	-1.0	-52.09	319.45	0.73	-51.36
COC1=C(C(=O)[N-]S(=O)(=O)CCC#N)SC=C1	REAL250004845547	0	26	-1.0	-54.80	266.21	1.12	-53.68
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1COCC2	REAL250004846461	0	33	-1.0	-49.67	294.93	2.06	-47.61
N#CCCS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004846462	0	29	-1.0	-41.09	281.45	2.41	-38.68
CC(=CC(=O)[N-]S(=O)(=O)CCC#N)C1=CC=CO1	REAL250004846463	0	29	-1.0	-45.55	278.69	1.91	-43.64
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C(F)F	REAL250004846464	0	25	-1.0	-47.07	256.94	0.58	-46.49
N#CCCS(=O)(=O)[N-]C(=O)C1=C(C2=NOC=C2)OC=N1	REAL250004846465	0	27	-1.0	-60.55	274.48	-2.07	-62.62
CC(C)C1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846466	0	34	-1.0	-49.15	303.68	3.65	-45.50
CC1=NN(C(C)CC(=O)[N-]S(=O)(=O)CCC#N)C=C1	REAL250004846467	0	34	-1.0	-44.69	308.10	1.57	-43.12
N#CCCS(=O)(=O)[N-]C(=O)C1CCCC2CC21	REAL250004846468	0	32	-1.0	-45.39	278.44	2.70	-42.69
N#CCCS(=O)(=O)[N-]C(=O)CCCC1=CC=CN=C1	REAL250004846469	0	33	-1.0	-46.80	306.93	2.37	-44.43
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CF)C=C1	REAL250004846470	0	28	-1.0	-48.60	274.80	2.81	-45.79
COC(C(=O)[N-]S(=O)(=O)CCC#N)C1CCOC1	REAL250004846471	0	33	-1.0	-46.34	289.81	-0.02	-46.36
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2COCCC2=C1	REAL250004846472	0	33	-1.0	-49.75	300.55	2.08	-47.67
N#CCCS(=O)(=O)[N-]C(=O)CCC1CC1(F)F	REAL250004846473	0	28	-1.0	-45.11	274.34	2.06	-43.05
COCCCOCCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004846474	0	35	-1.0	-43.30	319.88	-0.50	-43.80
COCC1=CN=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004846475	0	31	-1.0	-47.18	296.92	-0.10	-47.28
CC1=C(CC(=O)[N-]S(=O)(=O)CCC#N)OC=C1	REAL250004846476	0	28	-1.0	-47.31	270.50	1.35	-45.96
N#CCCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCN12	REAL250004846477	0	29	-1.0	-52.15	274.61	1.38	-50.77
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846478	0	33	-1.0	-43.64	296.14	2.40	-41.24
CC1=NC=C(C(=O)[N-]S(=O)(=O)CCC#N)C(N)=N1	REAL250004846479	0	28	-1.0	-41.83	268.56	-0.98	-42.81
N#CCCS(=O)(=O)[N-]C(=O)CCC1CC1(Cl)Cl	REAL250004846480	0	28	-1.0	-43.71	293.74	2.92	-40.79
N#CCCS(=O)(=O)[N-]C(=O)C1=C2CCCCN2C=C1	REAL250004846481	0	33	-1.0	-55.09	294.92	3.11	-51.98
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)C=C1	REAL250004846482	0	32	-1.0	-48.23	296.01	4.09	-44.14
COC(C(=O)[N-]S(=O)(=O)CCC#N)C1CCCC1	REAL250004846483	0	35	-1.0	-47.55	297.98	2.59	-44.96
CC1=CC=CC=C1[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846484	0	35	-1.0	-47.10	314.94	4.46	-42.64
N#CCCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2CO1	REAL250004846485	0	33	-1.0	-49.10	301.59	2.98	-46.12
COC(C(=O)[N-]S(=O)(=O)CCC#N)C1CCCCC1	REAL250004846486	0	38	-1.0	-47.80	317.01	3.19	-44.61
CC(CC1=CC=CO1)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846487	0	31	-1.0	-44.25	289.33	2.06	-42.19
CC1CC2=CC(C(=O)[N-]S(=O)(=O)CCC#N)=CC=C2O1	REAL250004846488	0	33	-1.0	-48.16	303.69	2.59	-45.57
N#CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCCCC2	REAL250004846489	0	38	-1.0	-45.75	315.58	3.79	-41.96
COCC1=CSC(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004846490	0	29	-1.0	-48.91	293.27	0.64	-48.27
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846491	0	32	-1.0	-49.05	279.65	1.74	-47.31
CC(CC(=O)[N-]S(=O)(=O)CCC#N)C1CCCO1	REAL250004846492	0	35	-1.0	-45.12	299.20	1.19	-43.93
N#CCCS(=O)(=O)[N-]C(=O)C1=NOC2=C1COCC2	REAL250004846493	0	29	-1.0	-49.74	276.76	-0.53	-50.27
N#CCCS(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=N1	REAL250004846494	0	28	-1.0	-49.59	276.01	-0.28	-49.87
N#CCCS(=O)(=O)[N-]C(=O)C1CCC2C(C1)C2(F)F	REAL250004846495	0	32	-1.0	-46.60	287.94	2.87	-43.73
CC(F)(F)C1(C(=O)[N-]S(=O)(=O)CCC#N)CC1	REAL250004846496	0	28	-1.0	-42.76	271.62	1.76	-41.00
N#CCCS(=O)(=O)[N-]C(=O)COCC(F)F	REAL250004846497	0	25	-1.0	-52.37	256.77	0.11	-52.26
CC1=CCC(C)(C(=O)[N-]S(=O)(=O)CCC#N)CC1	REAL250004846498	0	35	-1.0	-45.09	300.52	3.01	-42.08
CC(C)(C)O[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846499	0	35	-1.0	-45.07	310.56	1.44	-43.63
N#CCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1F	REAL250004846500	0	24	-1.0	-54.80	247.22	0.16	-54.64
COCC1(C(=O)[N-]S(=O)(=O)CCC#N)CCCCC1	REAL250004846501	0	38	-1.0	-46.95	315.22	2.02	-44.93
N#CCCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCCCN12	REAL250004846502	0	35	-1.0	-49.35	301.83	2.73	-46.62
CC1=CC=CC=C1CC(C)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846503	0	37	-1.0	-44.85	323.44	4.36	-40.49
CC1=C(C(=O)[N-]S(=O)(=O)CCC#N)OC(C(F)F)=C1	REAL250004846504	0	28	-1.0	-44.55	282.19	1.64	-42.91
COCC(OC)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846505	0	29	-1.0	-45.84	272.62	-1.00	-46.84
N#CCCS(=O)(=O)[N-]C(=O)C1=CN=C2COCCN12	REAL250004846506	0	30	-1.0	-48.36	280.00	-0.10	-48.46
N#CCCS(=O)(=O)[N-]C(=O)CC1(C#N)CCOCC1	REAL250004846507	0	33	-1.0	-47.17	293.39	0.16	-47.01
N#CCCS(=O)(=O)[N-]C(=O)C1CC2=C(Cl)C=CC=C21	REAL250004846508	0	29	-1.0	-44.94	291.18	3.63	-41.31
CC(CC(=O)[N-]S(=O)(=O)CCC#N)C1=CC=CO1	REAL250004846509	0	31	-1.0	-43.55	288.02	2.03	-41.52
N#CCCS(=O)(=O)[N-]C(=O)CC(C1CCC1)C1CCC1	REAL250004846510	0	41	-1.0	-44.69	333.96	4.68	-40.01
N#CCCS(=O)(=O)[N-]C(=O)C1C2CCCCCCC21	REAL250004846511	0	38	-1.0	-46.23	305.52	3.83	-42.40
N#CCCS(=O)(=O)[N-]C(=O)C1=CC2=NN=NN2C=C1	REAL250004846512	0	26	-1.0	-42.94	263.58	0.10	-42.84
N#CCCS(=O)(=O)[N-]C(=O)C1CCC(C2CC2)CC1	REAL250004846513	0	38	-1.0	-44.87	322.05	4.19	-40.68
N#CCCS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=NC=N1	REAL250004846514	0	26	-1.0	-47.83	272.34	1.13	-46.70
CCCC(OCC)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846515	0	34	-1.0	-47.78	301.96	1.94	-45.84
N#CCCS(=O)(=O)[N-]C(=O)C1C2CC3=CC=CC=C3C21	REAL250004846516	0	33	-1.0	-46.51	295.71	4.28	-42.23
CCOC(C(=O)[N-]S(=O)(=O)CCC#N)C1CC1	REAL250004846517	0	32	-1.0	-47.94	293.31	2.35	-45.59
CSC1=CC(C)=C(C(=O)[N-]S(=O)(=O)CCC#N)O1	REAL250004846518	0	29	-1.0	-46.88	290.46	1.72	-45.16
N#CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CS1	REAL250004846519	0	26	-1.0	-46.98	269.38	2.16	-44.82
CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004846520	0	34	-1.0	-49.69	307.00	3.89	-45.80
N#CCCS(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=C1	REAL250004846521	0	29	-1.0	-48.14	280.86	1.21	-46.93
CC(CC(=O)[N-]S(=O)(=O)CCC#N)C1=CC=NC=C1	REAL250004846522	0	33	-1.0	-43.13	299.35	2.03	-41.10
N#CCCS(=O)(=O)[N-]C(=O)C1=C2C=CSC2=CN=C1	REAL250004846523	0	27	-1.0	-47.45	274.70	1.49	-45.96
N#CCCS(=O)(=O)[N-]C(=O)CC1=CSC=N1	REAL250004846524	0	24	-1.0	-49.06	252.68	-0.26	-49.32
CC1=CC=CC=C1COCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004846525	0	35	-1.0	-49.85	319.85	3.54	-46.31
CC1=CC=CC(COCC(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004846526	0	35	-1.0	-48.95	325.08	3.52	-45.43
N#CCCS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=CC=N1	REAL250004846527	0	27	-1.0	-53.64	277.23	1.43	-52.21
N#CCCS(=O)(=O)[N-]C(=O)CN1C=CC(C(F)F)=N1	REAL250004846528	0	28	-1.0	-52.69	284.02	0.85	-51.84
CC1=CN2C=CN=C2C(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004846529	0	31	-1.0	-57.10	294.63	3.44	-53.66
N#CCCS(=O)(=O)[N-]C(=O)C1CCCC2(CC2)C1	REAL250004846530	0	35	-1.0	-45.73	302.77	3.43	-42.30
CCCN1N=CC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846531	0	31	-1.0	-44.69	289.03	1.76	-42.93
CC1=CC=C(COCC(=O)[N-]S(=O)(=O)CCC#N)C=C1	REAL250004846532	0	35	-1.0	-48.87	325.09	3.53	-45.34
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004846533	0	28	-1.0	-45.41	271.11	2.15	-43.26
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004846533	1	29	0.0	-42.80	274.53	2.66	-40.14
COC1=CC=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C1C	REAL250004846534	0	32	-1.0	-49.03	290.83	2.00	-47.03
CCC1=CNC(=O)C(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004846535	0	31	-1.0	-61.61	292.42	0.66	-60.95
CN1N=CC(Cl)=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846536	0	25	-1.0	-43.39	260.78	0.64	-42.75
CC1=CC(C)=CC(CC(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004846537	0	34	-1.0	-46.55	311.98	3.90	-42.65
CCOC1(C(=O)[N-]S(=O)(=O)CCC#N)CCC1	REAL250004846538	0	32	-1.0	-45.20	285.72	0.78	-44.42
CCN1N=CC(Cl)=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846539	0	28	-1.0	-43.57	282.58	1.50	-42.07
N#CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C(N)=O)O1	REAL250004846540	0	30	-1.0	-45.71	301.69	-1.82	-47.53
CCCCC(C(=O)[N-]S(=O)(=O)CCC#N)C(C)C	REAL250004846541	0	39	-1.0	-44.11	322.01	4.04	-40.07
COC(C(=O)[N-]S(=O)(=O)CCC#N)C1CCC1	REAL250004846542	0	32	-1.0	-46.51	288.23	1.77	-44.74
N#CCCS(=O)(=O)[N-]C(=O)C1CCC2(CC2)CC1	REAL250004846543	0	35	-1.0	-45.04	302.73	3.43	-41.61
N#CCCS(=O)(=O)[N-]C(=O)C1CCC2=CC(F)=CC=C21	REAL250004846544	0	32	-1.0	-43.14	297.93	3.70	-39.44
CN1C=C(Cl)C(C(=O)[N-]S(=O)(=O)CCC#N)=N1	REAL250004846545	0	25	-1.0	-53.54	265.79	0.15	-53.39
COC1=CC=C(C=CC(=O)[N-]S(=O)(=O)CCC#N)C=C1	REAL250004846546	0	33	-1.0	-47.72	308.54	2.40	-45.32
N#CCCS(=O)(=O)[N-]C(=O)C1=C(Cl)SC=C1	REAL250004846547	0	22	-1.0	-46.88	251.73	1.41	-45.47
CC(=CC(=O)[N-]S(=O)(=O)CCC#N)C1=CC=CS1	REAL250004846548	0	29	-1.0	-44.66	287.73	2.88	-41.78
CN1C=C(CCC(=O)[N-]S(=O)(=O)CCC#N)N=N1	REAL250004846549	0	30	-1.0	-50.20	287.38	-0.15	-50.35
CCOCCOCCCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004846550	0	38	-1.0	-48.76	341.69	0.62	-48.14
CSC1=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C(C)O1	REAL250004846551	0	29	-1.0	-46.35	293.57	1.90	-44.45
CC(=O)NC1=CC(C(=O)[N-]S(=O)(=O)CCC#N)=CC=N1	REAL250004846552	0	31	-1.0	-50.07	299.26	0.57	-49.50
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004846553	0	28	-1.0	-48.56	271.17	0.48	-48.08
N#CCCS(=O)(=O)[N-]C(=O)C1=NC=C2C(F)=CC=CN21	REAL250004846554	0	28	-1.0	-50.54	278.90	2.37	-48.17
COC1=NOC(CCC(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004846555	0	31	-1.0	-42.10	298.51	-1.05	-43.15
N#CCCS(=O)(=O)[N-]C(=O)CC1=CC(C2CC2)=NO1	REAL250004846556	0	31	-1.0	-46.58	296.29	2.25	-44.33
N#CCCS(=O)(=O)[N-]C(=O)C1=CN=C2SC=CC2=C1	REAL250004846557	0	27	-1.0	-45.72	278.76	1.46	-44.26
N#CCCS(=O)(=O)[N-]C(=O)C1=CSC=C1Cl	REAL250004846558	0	22	-1.0	-47.39	251.70	1.35	-46.04
N#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCOCC1	REAL250004846559	0	36	-1.0	-47.62	314.31	1.86	-45.76
CCC(CC(=O)[N-]S(=O)(=O)CCC#N)C(C)(C)C	REAL250004846560	0	39	-1.0	-44.15	305.61	2.77	-41.38
CCC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846561	0	31	-1.0	-44.43	287.90	3.39	-41.04
COCC1=C(C(=O)[N-]S(=O)(=O)CCC#N)C=CS1	REAL250004846562	0	29	-1.0	-49.26	288.63	0.63	-48.63
CN1C=CC2=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C=C21	REAL250004846563	0	32	-1.0	-52.47	300.50	3.74	-48.73
CC1CCN2C=C(C(=O)[N-]S(=O)(=O)CCC#N)N=C2C1	REAL250004846564	0	35	-1.0	-55.74	313.21	2.60	-53.14
N#CCCS(=O)(=O)[N-]C(=O)CC1CCC(F)(F)CC1	REAL250004846565	0	34	-1.0	-42.40	300.16	2.95	-39.45
CC1=CC=CC([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004846566	0	35	-1.0	-47.39	318.54	4.60	-42.79
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)O1	REAL250004846567	0	25	-1.0	-46.85	263.85	0.98	-45.87
N#CCCS(=O)(=O)[N-]C(=O)C1=C(C(F)F)N=CO1	REAL250004846568	0	24	-1.0	-46.21	251.67	-2.57	-48.78
CC1=NC=C(C=CC(=O)[N-]S(=O)(=O)CCC#N)S1	REAL250004846569	0	28	-1.0	-46.94	286.41	1.05	-45.89
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=NN21	REAL250004846570	0	27	-1.0	-48.53	268.02	1.04	-47.49
N#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C(N)=O)N=C1	REAL250004846571	0	31	-1.0	-45.09	301.00	-2.38	-47.47
N#CCCS(=O)(=O)[N-]C(=O)C1=CN2CCOCC2=N1	REAL250004846572	0	30	-1.0	-54.98	283.32	-0.38	-55.36
CCOC(C(=O)[N-]S(=O)(=O)CCC#N)C(C)C	REAL250004846573	0	34	-1.0	-47.05	298.85	2.30	-44.75
CC(=O)N[C@@H](C(=O)[N-]S(=O)(=O)CCC#N)C(C)C	REAL250004846574	0	34	-1.0	-42.32	296.74	-0.08	-42.40
CC(C)[C@H](NC=O)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846575	0	31	-1.0	-42.17	275.00	-0.77	-42.94
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846576	0	27	-1.0	-43.79	264.78	0.64	-43.15
N#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004846577	0	29	-1.0	-45.66	281.57	2.19	-43.47
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)O1	REAL250004846578	0	30	-1.0	-61.59	283.26	-2.31	-63.90
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846579	0	31	-1.0	-43.02	282.07	-1.27	-44.29
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C(F)=C1F	REAL250004846580	0	28	-1.0	-52.01	277.94	2.76	-49.25
CC(=O)N[C@H](CC(C)C)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846581	0	37	-1.0	-54.41	320.37	1.23	-53.18
CC1=CN2C=C(C(=O)[N-]S(=O)(=O)CCC#N)N=C2C=C1	REAL250004846582	0	31	-1.0	-56.08	296.94	2.96	-53.12
N#CCCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2S1	REAL250004846583	0	27	-1.0	-51.12	279.91	1.44	-49.68
CN1C(=O)OCC1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846584	0	27	-1.0	-44.86	261.34	-1.16	-46.02
N#CCCS(=O)(=O)[N-]C(=O)C1=NC=C2C=CC=CN21	REAL250004846585	0	28	-1.0	-56.26	272.48	2.31	-53.95
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC1CCC1	REAL250004846586	0	35	-1.0	-45.17	315.73	3.06	-42.11
CC(C)C1=NOC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846587	0	30	-1.0	-44.30	284.66	1.23	-43.07
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)CCC#N)S1	REAL250004846588	0	28	-1.0	-47.44	276.73	2.34	-45.10
N#CCCS(=O)(=O)[N-]C(=O)C12CC1CCCC2	REAL250004846589	0	32	-1.0	-47.66	278.78	2.70	-44.96
CC1(Br)CC1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846590	0	25	-1.0	-44.63	257.44	1.59	-43.04
N#CCCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCC1	REAL250004846591	0	28	-1.0	-49.12	265.14	1.88	-47.24
CC(C)(C(=O)[N-]S(=O)(=O)CCC#N)C1CCCCO1	REAL250004846592	0	38	-1.0	-47.65	314.20	2.55	-45.10
CC(=CC1CCC(C)CC1)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846593	0	41	-1.0	-47.01	336.41	4.70	-42.31
CN1N=C(C(=O)[N-]S(=O)(=O)CCC#N)C2=CC=CC=C21	REAL250004846594	0	31	-1.0	-57.07	296.55	1.82	-55.25
CC1OC(C)C(C(=O)[N-]S(=O)(=O)CCC#N)C1C	REAL250004846595	0	35	-1.0	-46.74	298.59	1.61	-45.13
CN1C(=O)CN(CC(=O)[N-]S(=O)(=O)CCC#N)C1=O	REAL250004846596	0	30	-1.0	-48.91	291.94	-0.47	-49.38
N#CCCS(=O)(=O)[N-]C(=O)[C@]12CCC[C@H]1OCC2	REAL250004846597	0	33	-1.0	-45.76	286.21	0.69	-45.07
CSC1=CC(C(=O)[N-]S(=O)(=O)CCC#N)=CO1	REAL250004846598	0	26	-1.0	-48.38	274.01	1.11	-47.27
N#CCCS(=O)(=O)[N-]C(=O)C1=COC(C(F)F)=C1	REAL250004846599	0	25	-1.0	-48.90	264.60	1.00	-47.90
N#CCCS(=O)(=O)[N-]C(=O)C1CC(C2CC2)C1	REAL250004846600	0	32	-1.0	-46.38	287.94	3.02	-43.36
CSCCCCCCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004846601	0	37	-1.0	-44.73	339.91	3.93	-40.80
N#CCCS(=O)(=O)[N-]C(=O)C=CSC1=CC=CC=C1	REAL250004846602	0	30	-1.0	-47.54	304.66	3.64	-43.90
CC(=O)N1CCC[C@H]1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846603	0	32	-1.0	-59.07	290.85	0.34	-58.73
N#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CSC=C1	REAL250004846604	0	29	-1.0	-45.62	287.86	2.89	-42.73
N#CCCS(=O)(=O)[N-]C(=O)CC1=C2CCCCN2N=C1	REAL250004846605	0	35	-1.0	-49.33	312.93	1.97	-47.36
N#CCCS(=O)(=O)[N-]C(=O)C1(F)CCOCC1	REAL250004846606	0	29	-1.0	-43.73	267.41	-0.29	-44.02
CC1C(C(=O)[N-]S(=O)(=O)CCC#N)C1C1CC1	REAL250004846607	0	32	-1.0	-45.76	281.69	3.08	-42.68
N#CCCS(=O)(=O)[N-]C(=O)C1CCCC12CC2	REAL250004846608	0	32	-1.0	-46.47	282.82	2.65	-43.82
CC1(C(=O)[N-]S(=O)(=O)CCC#N)CC2CCC1C2	REAL250004846609	0	35	-1.0	-47.71	290.18	2.74	-44.97
COC1=CN=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C1C	REAL250004846610	0	31	-1.0	-45.42	286.27	0.16	-45.26
N#CCCS(=O)(=O)[N-]C(=O)CC1CC2=CC=CC=C2O1	REAL250004846611	0	33	-1.0	-51.63	303.88	3.20	-48.43
CC1(C(=O)[N-]S(=O)(=O)CCC#N)CCC(F)(F)CC1	REAL250004846612	0	34	-1.0	-41.15	295.83	2.57	-38.58
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846613	0	31	-1.0	-42.35	280.90	1.33	-41.02
COCCN1C=C(C(=O)[N-]S(=O)(=O)CCC#N)C=N1	REAL250004846614	0	32	-1.0	-46.52	306.43	-0.40	-46.92
COC1=CC(C)=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C1C	REAL250004846615	0	35	-1.0	-49.42	312.19	2.65	-46.77
N#CCCS(=O)(=O)[N-]C(=O)CC1(C2=CC=CC=C2)CC1	REAL250004846616	0	35	-1.0	-45.18	316.92	4.45	-40.73
COC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846617	0	28	-1.0	-57.12	270.17	0.48	-56.64
CC1CC(C(=O)[N-]S(=O)(=O)CCC#N)C(C)O1	REAL250004846618	0	32	-1.0	-43.11	281.41	0.33	-42.78
N#CCCS(=O)(=O)[N-]C(=O)C1CC2CC1C1CC12	REAL250004846619	0	33	-1.0	-45.05	272.79	2.49	-42.56
N#CCCS(=O)(=O)[N-]C(=O)C1CC2=CC=C(Cl)C=C21	REAL250004846620	0	29	-1.0	-44.58	291.19	3.63	-40.95
CCN1C=C(C(=O)[N-]S(=O)(=O)CCC#N)C(C)=N1	REAL250004846621	0	31	-1.0	-49.06	290.88	1.12	-47.94
N#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)N=C1	REAL250004846622	0	28	-1.0	-42.95	285.02	1.08	-41.87
N#CCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C(F)F)=C1	REAL250004846623	0	27	-1.0	-49.27	276.02	1.11	-48.16
CCOC(C(=O)[N-]S(=O)(=O)CCC#N)C1CCOC1	REAL250004846624	0	36	-1.0	-46.04	316.43	1.07	-44.97
CC(C(=O)[N-]S(=O)(=O)CCC#N)C(C)C(C)(C)C	REAL250004846625	0	39	-1.0	-40.87	301.63	2.65	-38.22
N#CCCS(=O)(=O)[N-]C(=O)C=CCCC1=CC=CC=C1	REAL250004846626	0	35	-1.0	-46.44	325.26	4.76	-41.68
N#CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(Cl)N=C1	REAL250004846627	0	28	-1.0	-44.97	290.87	1.74	-43.23
CCC1(C(=O)[N-]S(=O)(=O)CCC#N)CCNC1=O	REAL250004846628	0	32	-1.0	-45.51	280.16	-1.01	-46.52
COC1=CN=C(C(=O)[N-]S(=O)(=O)CCC#N)C(F)=C1	REAL250004846629	0	28	-1.0	-51.80	276.73	-0.57	-52.37
CC1=NN(CC(C)C(=O)[N-]S(=O)(=O)CCC#N)C=C1	REAL250004846630	0	34	-1.0	-44.84	312.93	1.92	-42.92
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CN(C2CC2)C1=O	REAL250004846631	0	32	-1.0	-62.87	297.59	2.53	-60.34
CC1=CN=C(F)C(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004846632	0	27	-1.0	-51.53	267.82	0.78	-50.75
CC1=CC(F)=NC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846633	0	27	-1.0	-40.65	264.46	0.77	-39.88
CCOC1CC2(CC2C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004846634	0	36	-1.0	-47.19	322.26	2.25	-44.94
N#CCCS(=O)(=O)[N-]C(=O)C1=COC(C#N)=C1	REAL250004846635	0	23	-1.0	-42.77	250.37	0.42	-42.35
N#CCCS(=O)(=O)[N-]C(=O)C1=CN(C(F)F)N=C1	REAL250004846636	0	25	-1.0	-46.16	263.80	-0.18	-46.34
CCCC1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)S1	REAL250004846637	0	31	-1.0	-47.45	302.80	3.28	-44.17
CCOCCCCCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004846638	0	37	-1.0	-45.76	329.21	1.95	-43.81
N#CCCS(=O)(=O)[N-]C(=O)C1=NC=C2CCCCN21	REAL250004846639	0	32	-1.0	-52.35	289.22	1.89	-50.46
CCN1C=C(C(=O)[N-]S(=O)(=O)CCC#N)C(C2CC2)=N1	REAL250004846640	0	35	-1.0	-50.74	322.39	2.68	-48.06
N#CCCS(=O)(=O)[N-]C(=O)C1CCC12CCOCC2	REAL250004846641	0	36	-1.0	-43.10	294.55	1.47	-41.63
N#CCCS(=O)(=O)[N-]C(=O)C1=CN2C=CN=C2N=C1	REAL250004846642	0	27	-1.0	-43.96	268.35	3.11	-40.85
N#CCCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2C=C1	REAL250004846643	0	30	-1.0	-54.64	287.91	2.37	-52.27
CCOC(C(=O)[N-]S(=O)(=O)CCC#N)C1CCCC1	REAL250004846644	0	38	-1.0	-46.97	326.54	3.57	-43.40
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846645	0	32	-1.0	-46.55	288.80	3.07	-43.48
N#CCCS(=O)(=O)[N-]C(=O)C1=CON=C1C1CCCC1	REAL250004846646	0	34	-1.0	-45.14	307.84	2.47	-42.67
CCN1N=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C1C	REAL250004846647	0	31	-1.0	-48.33	288.57	1.00	-47.33
N#CCCS(=O)(=O)[N-]C(=O)C1=CN(CC2CC2)N=C1	REAL250004846648	0	32	-1.0	-47.68	304.03	2.12	-45.56
CC1=C(C(=O)[N-]S(=O)(=O)CCC#N)C=NN1CCC#N	REAL250004846649	0	32	-1.0	-48.49	309.42	1.49	-47.00
N#CCCS(=O)(=O)[N-]C(=O)C1=CN=C2C=CNC2=C1	REAL250004846650	0	28	-1.0	-50.95	272.79	0.11	-50.84
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)CCC#N)N=C1	REAL250004846651	0	33	-1.0	-50.68	305.58	2.36	-48.32
N#CCCS(=O)(=O)[N-]C(=O)[C@@H]1OC[C@@H]2CCC[C@@H]21	REAL250004846652	0	33	-1.0	-50.36	284.76	1.55	-48.81
N#CCCS(=O)(=O)[N-]C(=O)C1=CN=C(CC2CC2)S1	REAL250004846653	0	31	-1.0	-46.04	307.97	2.09	-43.95
CSC1=NC=CN=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846654	0	27	-1.0	-50.31	275.91	-0.59	-50.90
N#CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)O1	REAL250004846655	0	28	-1.0	-48.60	277.19	-0.56	-49.16
CC1=NC=C(CC(=O)[N-]S(=O)(=O)CCC#N)O1	REAL250004846656	0	27	-1.0	-47.61	266.61	-1.83	-49.44
CN1CCC(CC(=O)[N-]S(=O)(=O)CCC#N)C1=O	REAL250004846657	0	32	-1.0	-58.87	288.57	1.43	-57.44
CCC1CCCC1(C)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846658	0	37	-1.0	-47.03	305.51	3.12	-43.91
N#CCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)SC=N1	REAL250004846659	0	28	-1.0	-52.05	279.71	1.05	-51.00
CC1=CC(C)=C(CC(=O)[N-]S(=O)(=O)CCC#N)S1	REAL250004846660	0	31	-1.0	-45.76	299.71	3.04	-42.72
N#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=N1	REAL250004846661	0	27	-1.0	-47.89	269.05	1.04	-46.85
CCN1N=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C1C1CC1	REAL250004846662	0	35	-1.0	-48.48	316.80	2.40	-46.08
N#CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1F	REAL250004846663	0	29	-1.0	-50.43	284.64	3.12	-47.31
N#CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)C=C1	REAL250004846664	0	29	-1.0	-45.04	285.53	3.15	-41.89
CC1=NC(C(C)C)=NC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846665	0	35	-1.0	-42.00	316.52	1.75	-40.25
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CN2N=CC=C12	REAL250004846666	0	28	-1.0	-49.65	271.90	2.06	-47.59
N#CCCS(=O)(=O)[N-]C(=O)C1CCC2=NN=CN2CC1	REAL250004846667	0	34	-1.0	-49.87	300.33	3.47	-46.40
N#CCCS(=O)(=O)[N-]C(=O)CC1CCNC1=O	REAL250004846668	0	29	-1.0	-57.97	268.18	-0.93	-58.90
CN1C(=O)NCC1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846669	0	28	-1.0	-46.82	265.12	-2.63	-49.45
N#CCCS(=O)(=O)[N-]C(=O)C1=C(C(F)(F)F)N=CO1	REAL250004846670	0	24	-1.0	-45.64	259.81	-2.40	-48.04
CC1=NOC(C2(C(=O)[N-]S(=O)(=O)CCC#N)CC2)=C1	REAL250004846671	0	31	-1.0	-43.34	292.93	2.54	-40.80
CN1C=NC(C(=O)[N-]S(=O)(=O)CCC#N)=CC1=O	REAL250004846672	0	27	-1.0	-55.15	267.94	0.38	-54.77
CC1CN(C)CC(C(=O)[N-]S(=O)(=O)CCC#N)O1	REAL250004846673	0	34	-1.0	-48.28	300.78	-1.02	-49.30
N#CCCS(=O)(=O)[N-]C(=O)C12CCC[NH+](CCC1)C2	REAL250004846674	0	38	0.0	-54.58	303.84	2.47	-52.11
N#CCCS(=O)(=O)[N-]C(=O)C1C2(CC2)C12CC2	REAL250004846675	0	30	-1.0	-47.66	284.64	3.33	-44.33
N#CCCS(=O)(=O)[N-]C(=O)C1=C(C(F)F)C=CS1	REAL250004846676	0	25	-1.0	-52.74	265.77	1.79	-50.95
CC1(C)CCC(CC(=O)[N-]S(=O)(=O)CCC#N)OC1	REAL250004846677	0	38	-1.0	-47.71	320.10	2.53	-45.18
CC(C)(CC(=O)[N-]S(=O)(=O)CCC#N)CC(F)F	REAL250004846678	0	33	-1.0	-42.28	286.94	2.10	-40.18
N#CCCS(=O)(=O)[N-]C(=O)C1CCC=CCC1	REAL250004846679	0	32	-1.0	-44.69	277.38	2.63	-42.06
CCN1C=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C1C	REAL250004846680	0	32	-1.0	-53.10	292.79	2.83	-50.27
N#CCCS(=O)(=O)[N-]C(=O)CN1N=CC2=CC=CN=C21	REAL250004846681	0	30	-1.0	-56.57	292.78	1.37	-55.20
CC(C)N1C(=O)CC[C@H]1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846682	0	35	-1.0	-44.11	303.85	1.00	-43.11
CC1(C(=O)[N-]S(=O)(=O)CCC#N)CC(F)(F)C1	REAL250004846683	0	28	-1.0	-46.67	265.92	1.55	-45.12
CC(C)OC1(C(=O)[N-]S(=O)(=O)CCC#N)CCC1	REAL250004846684	0	35	-1.0	-44.70	303.89	1.62	-43.08
C[C@@]1(C(=O)[N-]S(=O)(=O)CCC#N)CCC(=O)N1	REAL250004846685	0	29	-1.0	-43.98	270.34	-1.91	-45.89
COC(=O)[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846686	0	31	-1.0	-52.95	286.00	1.38	-51.57
N#CCCS(=O)(=O)[N-]C(=O)C=CC1=CSC=C1	REAL250004846687	0	26	-1.0	-47.02	269.23	2.05	-44.97
N#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)C=N1	REAL250004846688	0	27	-1.0	-47.64	279.40	1.44	-46.20
N#CCCS(=O)(=O)[N-]C(=O)CC1=CSC(C2CC2)=N1	REAL250004846689	0	31	-1.0	-48.63	305.69	1.75	-46.88
CC(C)(C)C1=NC(C(=O)[N-]S(=O)(=O)CCC#N)=CO1	REAL250004846690	0	33	-1.0	-49.25	307.82	-0.94	-50.19
N#CCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1CC1	REAL250004846691	0	32	-1.0	-44.71	293.69	3.39	-41.32
CC1(C)COC(CCC(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004846692	0	38	-1.0	-46.00	327.83	1.84	-44.16
CC(C)(C)C12CC(C(=O)[N-]S(=O)(=O)CCC#N)(C1)C2	REAL250004846693	0	38	-1.0	-46.87	330.10	3.96	-42.91
N#CCCS(=O)(=O)[N-]C(=O)C1CC2CCC(C1)S2	REAL250004846694	0	33	-1.0	-39.09	267.52	2.24	-36.85
N#CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1C1CC1	REAL250004846695	0	33	-1.0	-44.70	294.10	1.43	-43.27
N#CCCS(=O)(=O)[N-]C(=O)C1=CSC=C1C(F)F	REAL250004846696	0	25	-1.0	-54.78	265.81	1.74	-53.04
CC(C)CN1C=CC(C(=O)[N-]S(=O)(=O)CCC#N)=N1	REAL250004846697	0	34	-1.0	-55.08	313.27	2.03	-53.05
N#CCCS(=O)(=O)[N-]C(=O)CCCCC1=CC=CC=C1	REAL250004846698	0	37	-1.0	-44.62	333.59	4.94	-39.68
CC1(C)COC(CC(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004846699	0	35	-1.0	-49.14	305.93	1.69	-47.45
CN1C(=O)CCCC1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846700	0	32	-1.0	-46.49	285.10	0.08	-46.41
N#CCCS(=O)(=O)[N-]C(=O)CNC(=O)N1CCCC1	REAL250004846701	0	34	-1.0	-45.09	307.57	-0.73	-45.82
CCN1N=C(C2CC2)C=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846702	0	35	-1.0	-46.04	319.39	3.08	-42.96
CC1=CN2N=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C2N=C1	REAL250004846703	0	30	-1.0	-59.74	291.97	1.46	-58.28
N#CCCS(=O)(=O)[N-]C(=O)CC1CCC2(CCC2)O1	REAL250004846704	0	36	-1.0	-51.09	313.20	2.58	-48.51
C=C1CCC(C(=O)[N-]S(=O)(=O)CCC#N)CC1	REAL250004846705	0	32	-1.0	-44.66	283.72	2.57	-42.09
N#CCCS(=O)(=O)[N-]C(=O)C1CCOC2(CCC2)C1	REAL250004846706	0	36	-1.0	-45.42	308.16	1.63	-43.79
N#CCCS(=O)(=O)[N-]C(=O)C1CCC=CCCC1	REAL250004846707	0	35	-1.0	-44.59	289.78	2.97	-41.62
CN1N=C2CCCC2=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846708	0	32	-1.0	-48.65	291.19	2.03	-46.62
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C1CC1	REAL250004846709	0	29	-1.0	-46.16	277.13	1.79	-44.37
CC1=CN=C(F)C=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846710	0	27	-1.0	-41.38	264.61	0.76	-40.62
CC(C(=O)[N-]S(=O)(=O)CCC#N)C1CCCO1	REAL250004846711	0	32	-1.0	-45.54	277.53	1.29	-44.25
N#CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC(F)(F)C2	REAL250004846712	0	32	-1.0	-44.11	298.04	2.91	-41.20
CC1=NC(C)=C(CC(=O)[N-]S(=O)(=O)CCC#N)S1	REAL250004846713	0	30	-1.0	-46.01	295.46	1.07	-44.94
N#CCCS(=O)(=O)[N-]C(=O)COCC1=CC=CC=N1	REAL250004846714	0	31	-1.0	-48.62	296.43	1.16	-47.46
CCN1C=C(Cl)C=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846715	0	29	-1.0	-46.77	288.87	3.33	-43.44
CC1C2=CNN=C2CCC1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846716	0	35	-1.0	-45.93	305.34	1.13	-44.80
N#CCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CCC1	REAL250004846717	0	32	-1.0	-45.98	279.38	2.82	-43.16
COC1(C(=O)[N-]S(=O)(=O)CCC#N)CCSC1	REAL250004846718	0	30	-1.0	-41.13	277.68	0.15	-40.98
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1C(F)F	REAL250004846719	0	27	-1.0	-47.43	270.38	0.96	-46.47
CCOC(=O)[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846720	0	34	-1.0	-53.65	307.87	2.28	-51.37
N#CCCS(=O)(=O)[N-]C(=O)C1(C2CCCCC2)CC1	REAL250004846721	0	38	-1.0	-46.70	317.18	4.19	-42.51
COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846722	0	28	-1.0	-53.85	272.99	1.00	-52.85
CC1CCC2=C(C1)C(C(=O)[N-]S(=O)(=O)CCC#N)=NN2	REAL250004846723	0	35	-1.0	-54.64	309.98	1.28	-53.36
CC1CCC2=NNC(C(=O)[N-]S(=O)(=O)CCC#N)=C2C1	REAL250004846723	1	35	-1.0	-45.80	309.92	1.27	-44.53
C=C(C)[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846724	0	33	-1.0	-44.77	285.69	0.75	-44.02
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)C1	REAL250004846725	0	32	-1.0	-56.06	288.93	-1.86	-57.92
C[C@@H]1CC=CC[C@H]1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846726	0	32	-1.0	-45.58	281.50	2.53	-43.05
N#CCCS(=O)(=O)[N-]C(=O)C1=NSC2=CC=CC=C21	REAL250004846727	0	27	-1.0	-51.28	276.04	1.82	-49.46
N#CCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004846728	0	35	-1.0	-46.10	317.52	4.70	-41.40
CC(=O)C1=CN=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004846729	0	29	-1.0	-51.99	282.46	0.57	-51.42
N#CCCS(=O)(=O)[N-]C(=O)C1C2CCC(=O)C21	REAL250004846730	0	28	-1.0	-43.65	257.62	1.13	-42.52
N#CCCS(=O)(=O)[N-]C(=O)C1=NN2CCCC(=O)C2=C1	REAL250004846731	0	31	-1.0	-57.39	295.49	0.35	-57.04
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C=C1C	REAL250004846732	0	33	-1.0	-49.25	303.32	3.07	-46.18
CCN1N=C(C(=O)[N-]S(=O)(=O)CCC#N)C=C1C1CC1	REAL250004846733	0	35	-1.0	-55.64	322.77	2.50	-53.14
COC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846734	0	29	-1.0	-55.59	283.19	-1.94	-57.53
CN1C=NC2=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)N=C21	REAL250004846735	0	30	-1.0	-53.34	290.95	2.38	-50.96
CC1=NNC2=C(C(=O)[N-]S(=O)(=O)CCC#N)C=CC=C12	REAL250004846736	0	31	-1.0	-52.60	293.21	1.35	-51.25
CC1=CC(C(=O)[N-]S(=O)(=O)CCC#N)=CC(C)=C1C#N	REAL250004846737	0	32	-1.0	-43.04	305.87	3.38	-39.66
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846738	0	32	-1.0	-43.20	291.17	0.93	-42.27
CS(=O)(=O)N1CC(C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004846739	0	30	-1.0	-46.06	295.41	-3.13	-49.19
CN1C=C(C(=O)[N-]S(=O)(=O)CCC#N)N(C)C1=O	REAL250004846740	0	29	-1.0	-46.99	278.46	0.62	-46.37
N#CCCS(=O)(=O)[N-]C(=O)CCN1C=NN=N1	REAL250004846741	0	26	-1.0	-42.75	260.13	-0.26	-43.01
COC1=CC=C(CCC(=O)[N-]S(=O)(=O)CCC#N)C=N1	REAL250004846742	0	34	-1.0	-43.71	317.65	0.07	-43.64
CCC(C)CC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855461	0	43	-1.0	-50.86	321.08	4.78	-46.08
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855462	0	38	-1.0	-54.04	297.10	4.17	-49.87
CC1=CC(C(=O)[N-]S(=O)(=O)C2CC3CCC2CC3)=CO1	REAL250004855463	0	38	-1.0	-56.84	306.90	3.93	-52.91
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CC(C)C(F)C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855465	0	40	-1.0	-51.99	311.88	4.12	-47.87
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C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855467	0	38	-1.0	-54.04	297.09	4.17	-49.87
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CN1N=NC=C1C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855470	0	37	-1.0	-47.00	296.21	1.96	-45.04
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855471	0	41	-1.0	-42.27	317.11	4.20	-38.07
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CC=C(CC)C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855473	0	41	-1.0	-55.28	316.03	4.86	-50.42
CC1(C)CC(C(=O)[N-]S(=O)(=O)C2CC3CCC2CC3)C1	REAL250004855474	0	44	-1.0	-53.31	331.64	5.19	-48.12
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CN1N=CC(C(=O)[N-]S(=O)(=O)C2CC3CCC2CC3)=N1	REAL250004855476	0	37	-1.0	-54.68	301.59	1.15	-53.53
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855477	0	41	-1.0	-54.21	318.50	4.94	-49.27
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CCC(C)=CC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855480	0	41	-1.0	-53.06	315.80	4.81	-48.25
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N#CC1(CC(=O)[N-]S(=O)(=O)C2CC3CCC2CC3)CC1	REAL250004855486	0	39	-1.0	-59.90	313.19	4.30	-55.60
CN1C=CC(C(=O)[N-]S(=O)(=O)C2CC3CCC2CC3)=N1	REAL250004855487	0	38	-1.0	-63.01	306.11	2.87	-60.14
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855488	0	44	-1.0	-53.73	339.44	5.80	-47.93
O=C(CCCC1CC1)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855489	0	44	-1.0	-51.42	339.23	5.91	-45.51
CC1CC1CC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855490	0	41	-1.0	-51.97	316.93	5.00	-46.97
CN1C=C(C(=O)[N-]S(=O)(=O)C2CC3CCC2CC3)N=N1	REAL250004855491	0	37	-1.0	-56.81	302.20	1.30	-55.51
CN1C=NC=C1C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855492	0	38	-1.0	-55.76	301.98	4.63	-51.13
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855493	0	42	-1.0	-51.17	328.52	5.09	-46.08
CC(C)(C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2)C1CC1	REAL250004855494	0	44	-1.0	-54.02	329.18	5.16	-48.86
CC(C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2)C1CCC1	REAL250004855495	0	44	-1.0	-52.39	331.48	5.43	-46.96
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)C1CC12CC2	REAL250004855496	0	39	-1.0	-54.47	308.17	4.97	-49.50
CC1(C(=O)[N-]S(=O)(=O)C2CC3CCC2CC3)CC1F	REAL250004855497	0	38	-1.0	-48.61	301.05	4.33	-44.28
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855498	0	44	-1.0	-51.19	330.22	4.92	-46.27
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)C1(F)CC1	REAL250004855499	0	35	-1.0	-50.62	281.83	3.63	-46.99
COC1(C(=O)[N-]S(=O)(=O)C2CC3CCC2CC3)CC1	REAL250004855500	0	39	-1.0	-51.82	305.82	2.74	-49.08
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)C1CCC(=O)C1	REAL250004855501	0	40	-1.0	-49.00	311.64	3.77	-45.23
N#CCCCCC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855502	0	41	-1.0	-51.27	328.48	4.85	-46.42
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)C1(CF)CC1	REAL250004855503	0	38	-1.0	-55.82	299.02	4.66	-51.16
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)[C@]12C[C@H]1COC2	REAL250004855504	0	40	-1.0	-54.90	311.45	2.79	-52.11
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)C1CC2CC2C1	REAL250004855505	0	42	-1.0	-53.55	319.52	5.34	-48.21
CC1(C)CCC1C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855506	0	44	-1.0	-54.12	330.00	4.96	-49.16
CCCC=CC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855507	0	41	-1.0	-53.65	320.78	4.95	-48.70
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855508	0	38	-1.0	-56.90	304.44	3.66	-53.24
CC(CF)C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855509	0	37	-1.0	-46.19	290.97	3.57	-42.62
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)[C@H]1[C@@H]2COC[C@@H]21	REAL250004855510	0	40	-1.0	-53.35	311.38	2.89	-50.46
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)[C@H]1C[C@H]2C[C@H]2C1	REAL250004855511	0	42	-1.0	-53.52	319.63	5.33	-48.19
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)C1CC2(CC2)C1	REAL250004855512	0	42	-1.0	-53.28	324.30	5.39	-47.89
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855513	0	37	-1.0	-49.68	298.74	3.13	-46.55
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)C1=CC=CN=N1	REAL250004855514	0	36	-1.0	-57.29	293.71	2.12	-55.17
COCC=CC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855515	0	39	-1.0	-54.80	311.55	2.45	-52.35
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855516	0	37	-1.0	-58.23	298.56	2.91	-55.32
CN1N=NC(C(=O)[N-]S(=O)(=O)C2CC3CCC2CC3)=N1	REAL250004855517	0	36	-1.0	-55.52	295.93	0.79	-54.73
CC1=COC(C(=O)[N-]S(=O)(=O)C2CC3CCC2CC3)=C1	REAL250004855518	0	38	-1.0	-56.21	306.57	3.79	-52.42
CC1=C(C(=O)[N-]S(=O)(=O)C2CC3CCC2CC3)NC=N1	REAL250004855519	0	38	-1.0	-53.91	301.96	3.04	-50.87
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855520	0	44	-1.0	-48.88	326.48	4.98	-43.90
O=C(COC1CC1)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855521	0	39	-1.0	-55.01	309.57	3.80	-51.21
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)C1(C2CC2)CC1	REAL250004855522	0	42	-1.0	-53.22	319.30	5.71	-47.51
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)C1=NC=CC=N1	REAL250004855523	0	36	-1.0	-63.33	294.31	2.42	-60.91
O=C(CC1=CON=C1)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855524	0	37	-1.0	-50.66	300.20	3.10	-47.56
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)[C@]12C[C@H]1CCC2	REAL250004855525	0	42	-1.0	-56.30	321.18	5.30	-51.00
CC1(C(=O)[N-]S(=O)(=O)C2CC3CCC2CC3)C=CCC1	REAL250004855526	0	42	-1.0	-52.48	320.08	5.09	-47.39
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855527	0	44	-1.0	-50.09	336.79	5.37	-44.72
CC1(C(=O)[N-]S(=O)(=O)C2CC3CCC2CC3)CC=CC1	REAL250004855528	0	42	-1.0	-52.92	320.37	5.01	-47.91
CC1(CCC(=O)[N-]S(=O)(=O)C2CC3CCC2CC3)CC1	REAL250004855529	0	44	-1.0	-51.63	334.08	5.49	-46.14
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)C1CCC1F	REAL250004855530	0	38	-1.0	-50.69	297.99	4.17	-46.52
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)[C@@H]1C[C@H]1CF	REAL250004855531	0	38	-1.0	-53.75	303.09	4.38	-49.37
CC(C)(CF)C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855532	0	40	-1.0	-46.66	310.05	4.09	-42.57
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)C1CC=CCO1	REAL250004855533	0	40	-1.0	-56.01	311.29	3.85	-52.16
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855534	0	44	-1.0	-51.37	342.05	5.56	-45.81
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855535	0	36	-1.0	-47.47	296.72	3.92	-43.55
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855536	0	36	-1.0	-60.51	292.67	3.76	-56.75
C=C(C)CCC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855537	0	41	-1.0	-50.99	320.55	4.78	-46.21
CC(=CC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2)C(C)C	REAL250004855538	0	44	-1.0	-53.25	332.63	5.31	-47.94
CC(C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2)=C1CC1	REAL250004855539	0	39	-1.0	-55.44	309.52	5.14	-50.30
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)C1CC(F)C1	REAL250004855540	0	38	-1.0	-49.42	297.93	4.17	-45.25
CCC(F)C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855541	0	37	-1.0	-50.20	292.59	3.62	-46.58
CC1CC(C)(C(=O)[N-]S(=O)(=O)C2CC3CCC2CC3)C1	REAL250004855542	0	44	-1.0	-54.74	331.44	5.18	-49.56
CC1=C(C(=O)[N-]S(=O)(=O)C2CC3CCC2CC3)CCO1	REAL250004855543	0	40	-1.0	-53.11	309.28	3.44	-49.67
NC(=O)CCC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855544	0	38	-1.0	-51.55	302.31	-0.38	-51.93
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)C1CC1F	REAL250004855545	0	35	-1.0	-57.39	280.42	3.60	-53.79
O=C(CN1N=CN=N1)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855546	0	36	-1.0	-52.40	294.95	1.96	-50.44
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855547	0	44	-1.0	-51.41	338.04	5.55	-45.86
O=C(C=CC1CC1)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855548	0	39	-1.0	-54.08	310.19	4.99	-49.09
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855549	0	42	-1.0	-55.29	325.98	5.70	-49.59
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855550	0	38	-1.0	-54.04	297.10	4.17	-49.87
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855551	0	44	-1.0	-54.00	337.00	5.57	-48.43
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)C12CC(C1)CO2	REAL250004855552	0	40	-1.0	-56.09	309.36	2.67	-53.42
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)[C@@H]1CC=CCC1	REAL250004855553	0	42	-1.0	-52.84	319.22	5.14	-47.70
O=C(CC1CC(=O)C1)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855554	0	40	-1.0	-51.55	315.26	3.94	-47.61
CC(C)(CC#N)C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855555	0	41	-1.0	-44.09	322.09	4.20	-39.89
CCSCC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855556	0	38	-1.0	-52.59	309.16	4.11	-48.48
O=C(CC12CC(C1)C2)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855557	0	42	-1.0	-53.07	318.39	5.45	-47.62
CCC=CC=CC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855558	0	42	-1.0	-54.11	334.47	5.62	-48.49
O=C(CC1CC=CC1)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855559	0	42	-1.0	-52.20	320.67	5.31	-46.89
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)C1=CCCOC1	REAL250004855560	0	40	-1.0	-53.78	309.32	3.00	-50.78
C=CC1(C(=O)[N-]S(=O)(=O)C2CC3CCC2CC3)CCC1	REAL250004855561	0	42	-1.0	-54.18	319.66	5.38	-48.80
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3CC4CCC3CC4)C[C@H]12	REAL250004855562	0	42	-1.0	-55.28	323.25	5.39	-49.89
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855563	0	38	-1.0	-54.24	297.57	2.77	-51.47
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004855564	0	42	-1.0	-53.92	318.21	5.24	-48.68
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)[C@@H]1CC1(F)F	REAL250004855565	0	35	-1.0	-51.66	287.20	3.68	-47.98
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)[C@H]1CC1(F)F	REAL250004855566	0	35	-1.0	-51.20	286.62	3.76	-47.44
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3CC4CCC3CC4)C[C@@H]12	REAL250004855567	0	42	-1.0	-56.34	325.19	5.36	-50.98
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)C12CC(C1)OC2	REAL250004855568	0	40	-1.0	-51.44	309.57	2.52	-48.92
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2CC3CCC2CC3)[C@H]1C	REAL250004855569	0	41	-1.0	-55.18	316.59	4.82	-50.36
O=C(CN1C=NC=N1)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855570	0	37	-1.0	-56.40	299.64	4.65	-51.75
C#CCOCC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855571	0	37	-1.0	-56.05	304.99	3.54	-52.51
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855572	0	37	-1.0	-54.38	297.99	4.69	-49.69
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)[C@H]1CC(=O)N1	REAL250004855573	0	36	-1.0	-50.23	288.99	-0.62	-50.85
O=C(C=CC1CCC1)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855574	0	42	-1.0	-54.16	326.62	5.52	-48.64
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CC3CCC2CC3)O1	REAL250004855575	0	37	-1.0	-53.75	301.97	0.46	-53.29
CC(=O)N1CCN(S(=O)(=O)[N-]C(=O)C2CC2)CC1	REAL250004855576	0	34	-1.0	-50.34	287.56	-0.35	-50.69
CC(=O)N1CCN(S(=O)(=O)[N-]C(=O)CC(C)C)CC1	REAL250004855577	0	39	-1.0	-48.79	316.99	0.31	-48.48
CC(=O)N1CCN(S(=O)(=O)[N-]C(=O)C2CCC2)CC1	REAL250004855578	0	37	-1.0	-50.20	303.76	0.17	-50.03
CCOCC(=O)[N-]S(=O)(=O)N1CCN(C(C)=O)CC1	REAL250004855579	0	37	-1.0	-51.56	313.35	-0.69	-52.25
CC(C)=CC(=O)[N-]S(=O)(=O)N1CCN(C(C)=O)CC1	REAL250004855580	0	37	-1.0	-50.91	307.61	0.21	-50.70
CC(=O)N1CCN(S(=O)(=O)[N-]C(=O)C2CC2C)CC1	REAL250004855581	0	37	-1.0	-50.98	310.66	0.40	-50.58
CSCC(=O)[N-]S(=O)(=O)N1CCN(C(C)=O)CC1	REAL250004855582	0	34	-1.0	-50.10	301.84	-0.61	-50.71
CCC(C)C(=O)[N-]S(=O)(=O)N1CCN(C(C)=O)CC1	REAL250004855583	0	39	-1.0	-49.64	317.45	0.26	-49.38
CC(=O)N1CCN(S(=O)(=O)[N-]C(=O)C(C)(C)C)CC1	REAL250004855584	0	39	-1.0	-49.94	318.64	0.10	-49.84
CC(=O)N1CCN(S(=O)(=O)[N-]C(=O)C(C)C)CC1	REAL250004855585	0	36	-1.0	-49.17	298.76	-0.43	-49.60
CCCCC(=O)[N-]S(=O)(=O)N1CCN(C(C)=O)CC1	REAL250004855586	0	39	-1.0	-49.08	321.77	0.51	-48.57
CCCC(=O)[N-]S(=O)(=O)N1CCN(C(C)=O)CC1	REAL250004855587	0	36	-1.0	-48.79	298.54	-0.37	-49.16
CC(=O)N1CCN(S(=O)(=O)[N-]C(=O)CC2CC2)CC1	REAL250004855588	0	37	-1.0	-49.59	309.36	0.49	-49.10
COC(C)C(=O)[N-]S(=O)(=O)N1CCN(C(C)=O)CC1	REAL250004855589	0	37	-1.0	-51.87	311.72	-0.96	-52.83
COC(C)C(=O)[N-]S(=O)(=O)N1CCN(C(C)=O)CC1	REAL250004855590	0	37	-1.0	-51.87	311.72	-0.96	-52.83
C=CCCC(=O)[N-]S(=O)(=O)N1CCN(C(C)=O)CC1	REAL250004855591	0	37	-1.0	-48.58	311.33	0.20	-48.38
CCC=CC(=O)[N-]S(=O)(=O)N1CCN(C(C)=O)CC1	REAL250004855592	0	37	-1.0	-51.21	313.45	0.33	-50.88
CC=C(C)C(=O)[N-]S(=O)(=O)N1CCN(C(C)=O)CC1	REAL250004855593	0	37	-1.0	-52.19	309.21	0.33	-51.86
CC(=O)N1CCN(S(=O)(=O)[N-]C(=O)C2(C)CC2)CC1	REAL250004855594	0	37	-1.0	-50.95	308.41	0.37	-50.58
CC(=O)N1CCN(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)CC1	REAL250004855595	0	37	-1.0	-51.00	310.66	0.42	-50.58
CC(=O)N1CCN(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)CC1	REAL250004855596	0	37	-1.0	-50.89	310.11	0.36	-50.53
CCC(=O)[N-]S(=O)(=O)N1CCN(C(C)=O)CC1	REAL250004855597	0	33	-1.0	-48.62	278.77	-1.04	-49.66
CC(=O)N1CCN(S(=O)(=O)[N-]C(=O)C2(F)CC2)CC1	REAL250004855598	0	34	-1.0	-48.45	295.95	-0.23	-48.68
CC(=O)N1CCN(S(=O)(=O)[N-]C(=O)C(C)CF)CC1	REAL250004855599	0	36	-1.0	-44.78	305.30	-0.26	-45.04
CCC(F)C(=O)[N-]S(=O)(=O)N1CCN(C(C)=O)CC1	REAL250004855600	0	36	-1.0	-48.34	306.74	-0.23	-48.57
CC(=O)N1CCN(S(=O)(=O)[N-]C(=O)C2CC2F)CC1	REAL250004855601	0	34	-1.0	-46.53	294.36	-0.26	-46.79
CC(=O)N1CCN(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)CC1	REAL250004855602	0	37	-1.0	-51.00	310.66	0.42	-50.58
CO[C@H](C)C(=O)[N-]S(=O)(=O)N1CCN(C(C)=O)CC1	REAL250004855603	0	37	-1.0	-51.84	311.71	-0.98	-52.82
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CCN(C(C)=O)CC1	REAL250004855604	0	36	-1.0	-52.12	310.39	0.81	-51.31
CC1=C(S(=O)(=O)[N-]C(=O)C2CCOCC2)C=NN1C	REAL250004855605	0	35	-1.0	-51.06	300.20	-0.79	-51.85
CC1=C(S(=O)(=O)[N-]C(=O)CC2CCCCC2)C=NN1C	REAL250004855606	0	40	-1.0	-50.61	326.82	2.35	-48.26
CC1=C(S(=O)(=O)[N-]C(=O)C2CC3CCC2C3)C=NN1C	REAL250004855607	0	38	-1.0	-52.56	311.39	1.93	-50.63
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C=C2)C=NN1C	REAL250004855608	0	31	-1.0	-48.93	289.60	1.56	-47.37
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2)C=NN1C	REAL250004855609	0	30	-1.0	-51.38	279.58	-0.29	-51.67
CC1=C(S(=O)(=O)[N-]C(=O)CC2=CC=CS2)C=NN1C	REAL250004855610	0	31	-1.0	-49.77	295.80	1.19	-48.58
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CO2)C=NN1C	REAL250004855611	0	28	-1.0	-53.73	265.62	-0.62	-54.35
CC1=C(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)SC=C1	REAL250004855612	0	31	-1.0	-52.24	291.29	1.09	-51.15
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)S1	REAL250004855613	0	31	-1.0	-53.43	296.19	1.21	-52.22
CC1=C(S(=O)(=O)[N-]C(=O)C=CC2=CC=CO2)C=NN1C	REAL250004855614	0	32	-1.0	-53.63	298.15	0.77	-52.86
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2F)C=NN1C	REAL250004855615	0	31	-1.0	-58.51	287.76	1.57	-56.94
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2)C=NN1C	REAL250004855616	0	31	-1.0	-54.48	284.61	1.48	-53.00
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)C)C=NN1C	REAL250004855617	0	33	-1.0	-49.40	283.77	0.47	-48.93
CC1=C(S(=O)(=O)[N-]C(=O)C2CCCCC2)C=NN1C	REAL250004855618	0	37	-1.0	-51.23	309.99	1.67	-49.56
CCCCCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855619	0	36	-1.0	-49.69	310.05	1.43	-48.26
CC1=C(S(=O)(=O)[N-]C(=O)C2=CSC=C2)C=NN1C	REAL250004855620	0	28	-1.0	-53.44	275.77	0.34	-53.10
CC1=C(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)C=CO1	REAL250004855621	0	31	-1.0	-52.98	283.94	0.18	-52.80
CC1=C(S(=O)(=O)[N-]C(=O)CC2C=CCC2)C=NN1C	REAL250004855622	0	35	-1.0	-51.88	301.78	1.67	-50.21
CC1=C(S(=O)(=O)[N-]C(=O)C2=COC=C2)C=NN1C	REAL250004855623	0	28	-1.0	-54.30	267.35	-0.63	-54.93
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC2)C=NN1C	REAL250004855624	0	31	-1.0	-51.14	272.28	0.38	-50.76
CC1=C(S(=O)(=O)[N-]C(=O)C2CCCC2)C=NN1C	REAL250004855625	0	34	-1.0	-51.10	290.87	0.99	-50.11
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2C)C=NN1C	REAL250004855626	0	34	-1.0	-53.36	299.23	2.16	-51.20
CC1=C(S(=O)(=O)[N-]C(=O)CCC2CCCC2)C=NN1C	REAL250004855627	0	40	-1.0	-50.10	333.51	2.49	-47.61
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(F)=C2)C=NN1C	REAL250004855628	0	31	-1.0	-52.44	291.02	1.55	-50.89
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CS2)C=NN1C	REAL250004855629	0	28	-1.0	-52.57	275.24	0.45	-52.12
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C)C=NN1C	REAL250004855630	0	36	-1.0	-48.28	298.75	0.99	-47.29
CC1=C(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)C=NN1C	REAL250004855631	0	34	-1.0	-53.69	303.15	-0.35	-54.04
CC1=C(S(=O)(=O)[N-]C(=O)C2=NC(C)=CC=C2)C=NN1C	REAL250004855632	0	33	-1.0	-57.68	300.65	0.20	-57.48
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC=C2)C=NN1C	REAL250004855633	0	34	-1.0	-55.07	304.61	2.16	-52.91
CCOCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855634	0	31	-1.0	-52.23	280.13	-0.55	-52.78
CC(C)=CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855635	0	31	-1.0	-51.59	274.94	0.40	-51.19
CC1=C(S(=O)(=O)[N-]C(=O)CCC(C)C)C=NN1C	REAL250004855636	0	36	-1.0	-49.94	306.11	1.16	-48.78
CC1=C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2)C=NN1C	REAL250004855637	0	31	-1.0	-53.18	289.02	-0.84	-54.02
CC1=C(S(=O)(=O)[N-]C(=O)C2CC=CCC2)C=NN1C	REAL250004855638	0	35	-1.0	-50.58	299.59	1.52	-49.06
CC1=CC(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)=C(C)O1	REAL250004855639	0	34	-1.0	-53.42	305.85	1.01	-52.41
CC1=C(S(=O)(=O)[N-]C(=O)CSCC#N)C=NN1C	REAL250004855640	0	29	-1.0	-53.09	289.43	0.17	-52.92
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CN2C)C=NN1C	REAL250004855641	0	32	-1.0	-54.72	287.27	1.33	-53.39
COC(=O)NCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855642	0	32	-1.0	-46.33	295.05	-3.80	-50.13
CSC(C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855643	0	31	-1.0	-52.12	287.16	0.11	-52.01
CCSCCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855644	0	34	-1.0	-47.76	311.75	1.22	-46.54
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)O1	REAL250004855645	0	34	-1.0	-54.21	309.87	1.03	-53.18
CCC1=NNC(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)=C1	REAL250004855646	0	34	-1.0	-48.23	307.71	-0.91	-49.14
CC1=C(S(=O)(=O)[N-]C(=O)C2COCCO2)C=NN1C	REAL250004855647	0	33	-1.0	-51.30	290.69	-1.52	-52.82
CC1=C(S(=O)(=O)[N-]C(=O)CCC(C)(F)F)C=NN1C	REAL250004855648	0	33	-1.0	-48.05	299.67	0.79	-47.26
COCCCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855649	0	34	-1.0	-51.42	300.73	-1.06	-52.48
CCOC(C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855650	0	34	-1.0	-53.00	300.35	0.14	-52.86
CCOCCCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855651	0	37	-1.0	-51.40	322.58	-0.09	-51.49
CC1=C(S(=O)(=O)[N-]C(=O)CCOC(C)C)C=NN1C	REAL250004855652	0	37	-1.0	-48.14	321.35	-0.12	-48.26
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855653	0	32	-1.0	-59.05	288.55	-0.05	-59.10
CC1=C(S(=O)(=O)[N-]C(=O)COCC2CC2)C=NN1C	REAL250004855654	0	35	-1.0	-52.78	311.81	1.02	-51.76
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C=C2)C=NN1C	REAL250004855655	0	34	-1.0	-54.51	306.01	2.16	-52.35
CC1=C(S(=O)(=O)[N-]C(=O)CC2CCCC2)C=NN1C	REAL250004855656	0	37	-1.0	-50.65	308.77	1.73	-48.92
CC1=C(S(=O)(=O)[N-]C(=O)CC2=CSC=C2)C=NN1C	REAL250004855657	0	31	-1.0	-49.54	297.80	1.04	-48.50
CC1=C(S(=O)(=O)[N-]C(=O)C2CC2C)C=NN1C	REAL250004855658	0	31	-1.0	-51.72	278.87	0.54	-51.18
CCC(CC)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855659	0	36	-1.0	-49.88	298.84	1.58	-48.30
CCCCCCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855660	0	39	-1.0	-49.58	331.55	2.21	-47.37
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855661	0	34	-1.0	-57.25	306.34	-2.57	-59.82
CC1=C(S(=O)(=O)[N-]C(=O)CC2CCCO2)C=NN1C	REAL250004855662	0	35	-1.0	-55.91	301.67	0.16	-55.75
CCOC1CC1C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855663	0	35	-1.0	-49.84	313.06	-0.24	-50.08
CC1=C(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2C)C=NN1C	REAL250004855664	0	32	-1.0	-46.00	289.61	0.14	-45.86
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855665	0	34	-1.0	-48.90	304.49	-2.38	-51.28
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)O1	REAL250004855666	0	31	-1.0	-54.52	288.94	0.19	-54.33
C=CCSCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855667	0	32	-1.0	-50.84	302.89	0.99	-49.85
CC1=C(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)OC=C1	REAL250004855668	0	31	-1.0	-53.95	283.51	0.06	-53.89
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)N1C	REAL250004855669	0	35	-1.0	-55.27	307.44	1.83	-53.44
CC1=C(S(=O)(=O)[N-]C(=O)CCC2=CC=CO2)C=NN1C	REAL250004855670	0	34	-1.0	-49.98	309.97	1.01	-48.97
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855671	0	33	-1.0	-49.48	305.71	0.23	-49.25
CC1=C(S(=O)(=O)[N-]C(=O)CCN2C=CC=N2)C=NN1C	REAL250004855672	0	34	-1.0	-49.78	310.21	0.07	-49.71
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855673	0	34	-1.0	-59.25	303.14	-0.84	-60.09
CC1=C(S(=O)(=O)[N-]C(=O)CSC(C)C)C=NN1C	REAL250004855674	0	34	-1.0	-51.19	308.35	1.06	-50.13
CSCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855675	0	28	-1.0	-50.79	268.62	-0.47	-51.26
CCC(C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855676	0	33	-1.0	-50.42	284.22	0.40	-50.02
CSCCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855677	0	31	-1.0	-47.71	290.29	0.34	-47.37
CC1=C(S(=O)(=O)[N-]C(=O)C(C)(C)C)C=NN1C	REAL250004855678	0	33	-1.0	-50.73	285.98	0.30	-50.43
CCCCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855679	0	33	-1.0	-49.81	288.55	0.65	-49.16
CC1=C(S(=O)(=O)[N-]C(=O)CC2CC2)C=NN1C	REAL250004855680	0	31	-1.0	-50.18	277.36	0.67	-49.51
CCCSCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855681	0	34	-1.0	-50.66	311.58	1.22	-49.44
CC(=CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1)C1CC1	REAL250004855682	0	35	-1.0	-51.80	303.90	1.83	-49.97
CC1=C(S(=O)(=O)[N-]C(=O)C=C2CCCC2)C=NN1C	REAL250004855683	0	35	-1.0	-53.25	301.85	1.75	-51.50
COC(C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855684	0	31	-1.0	-52.49	278.50	-0.81	-53.30
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)=C1	REAL250004855685	0	34	-1.0	-49.82	304.07	0.21	-49.61
CCOC(CC)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855686	0	37	-1.0	-53.31	316.82	0.80	-52.51
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855687	0	37	-1.0	-51.40	318.06	1.96	-49.44
CC1=C(S(=O)(=O)[N-]C(=O)CS(C)(=O)=O)C=NN1C	REAL250004855688	0	30	-1.0	-64.83	287.08	-3.86	-68.69
COC(C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855689	0	31	-1.0	-52.49	278.50	-0.81	-53.30
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)C2CC2)C=NN1C	REAL250004855690	0	37	-1.0	-49.53	313.46	1.92	-47.61
CC1=C(S(=O)(=O)[N-]C(=O)COC(C)C)C=NN1C	REAL250004855691	0	34	-1.0	-52.55	300.40	0.19	-52.36
C=CCCOCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855692	0	35	-1.0	-51.85	314.44	0.81	-51.04
CC1=C(S(=O)(=O)[N-]C(=O)C2CNC(=O)C2)C=NN1C	REAL250004855693	0	32	-1.0	-47.55	286.11	-3.33	-50.88
CCCOCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855694	0	34	-1.0	-52.12	301.63	0.25	-51.87
COCCCCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855695	0	37	-1.0	-49.33	322.22	-0.28	-49.61
CCC(OC)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855696	0	34	-1.0	-52.59	299.57	0.02	-52.57
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=NN2C)C=NN1C	REAL250004855697	0	31	-1.0	-48.96	282.14	-0.36	-49.32
CC1=C(S(=O)(=O)[N-]C(=O)CC2=CN(C)N=C2)C=NN1C	REAL250004855698	0	34	-1.0	-53.64	309.80	-0.14	-53.78
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855699	0	36	-1.0	-51.48	300.21	0.79	-50.69
CC1=C(S(=O)(=O)[N-]C(=O)C2CCCCCC2)C=NN1C	REAL250004855700	0	40	-1.0	-51.14	321.12	2.14	-49.00
COC(C)CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855701	0	34	-1.0	-51.92	298.36	-0.27	-52.19
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855702	0	39	-1.0	-49.48	323.50	1.89	-47.59
CC1=C(S(=O)(=O)[N-]C(=O)C2CCCOC2)C=NN1C	REAL250004855703	0	35	-1.0	-48.92	298.75	-0.76	-49.68
CC1=C(S(=O)(=O)[N-]C(=O)C2=CSC=N2)C=NN1C	REAL250004855704	0	27	-1.0	-56.10	269.76	-1.67	-57.77
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855705	0	34	-1.0	-52.83	296.56	1.29	-51.54
CC1=C(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)N=CO1	REAL250004855706	0	30	-1.0	-54.70	280.03	-3.25	-57.95
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CCCC2)C=NN1C	REAL250004855707	0	37	-1.0	-52.27	307.94	1.50	-50.77
CC1=C(S(=O)(=O)[N-]C(=O)C2=COC=N2)C=NN1C	REAL250004855708	0	27	-1.0	-54.80	260.45	-4.10	-58.90
CC1=C(S(=O)(=O)[N-]C(=O)CC2=CCCCC2)C=NN1C	REAL250004855709	0	38	-1.0	-50.98	323.70	2.32	-48.66
COCC(C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855710	0	34	-1.0	-48.18	298.93	-1.14	-49.32
C=CCOCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855711	0	32	-1.0	-52.42	293.03	0.02	-52.40
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855712	0	34	-1.0	-54.35	305.74	-0.23	-54.58
CCN1C=C(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)C=N1	REAL250004855713	0	34	-1.0	-53.19	310.53	0.04	-53.15
CCCCOCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855714	0	37	-1.0	-52.00	323.12	1.03	-50.97
CSCC(C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855715	0	34	-1.0	-48.15	308.70	0.90	-47.25
C=CCCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855716	0	31	-1.0	-49.35	279.86	0.43	-48.92
CC1=C(S(=O)(=O)[N-]C(=O)C2CCCC(C)C2)C=NN1C	REAL250004855717	0	40	-1.0	-51.55	322.05	2.07	-49.48
CC1=C(S(=O)(=O)[N-]C(=O)CCC2CC2)C=NN1C	REAL250004855718	0	34	-1.0	-49.85	300.09	1.42	-48.43
CC1=C(S(=O)(=O)[N-]C(=O)C(C)C(C)C)C=NN1C	REAL250004855719	0	36	-1.0	-49.85	300.12	0.96	-48.89
CC1=C(S(=O)(=O)[N-]C(=O)C(C)C(C)(C)C)C=NN1C	REAL250004855720	0	39	-1.0	-49.00	312.02	1.33	-47.67
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855721	0	34	-1.0	-53.81	292.00	-0.37	-54.18
CC1=C(S(=O)(=O)[N-]C(=O)C2CC3CCC2O3)C=NN1C	REAL250004855722	0	36	-1.0	-48.52	299.19	-0.58	-49.10
CCCC(C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855723	0	36	-1.0	-50.63	305.72	1.16	-49.47
CC1=C(S(=O)(=O)[N-]C(=O)C2=C(C)N(C)N=N2)C=NN1C	REAL250004855724	0	33	-1.0	-55.68	299.12	-1.81	-57.49
CC1=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)C)C=NN1C	REAL250004855725	0	39	-1.0	-50.17	322.28	1.56	-48.61
CC1=C(S(=O)(=O)[N-]C(=O)C2CC=CC2)C=NN1C	REAL250004855726	0	32	-1.0	-50.46	281.96	0.91	-49.55
CCC1=C(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)N=CO1	REAL250004855727	0	33	-1.0	-55.22	299.94	-2.49	-57.71
CC1=C(S(=O)(=O)[N-]C(=O)CC2CCOC2)C=NN1C	REAL250004855728	0	35	-1.0	-50.26	302.03	-0.84	-51.10
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC(C)CC2)C=NN1C	REAL250004855729	0	40	-1.0	-51.76	323.46	2.08	-49.68
CC1=C(S(=O)(=O)[N-]C(=O)C(C)C2=CC=CO2)C=NN1C	REAL250004855730	0	34	-1.0	-53.44	307.81	1.29	-52.15
CC1=C(S(=O)(=O)[N-]C(=O)CC2CCC2)C=NN1C	REAL250004855731	0	34	-1.0	-50.61	293.47	1.16	-49.45
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855732	0	39	-1.0	-48.50	312.97	1.47	-47.03
CCC=CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855733	0	31	-1.0	-51.87	280.23	0.47	-51.40
CC1=C(S(=O)(=O)[N-]C(=O)C2=CN=CC=C2C)C=NN1C	REAL250004855734	0	33	-1.0	-50.87	294.45	0.39	-50.48
CC1=C(S(=O)(=O)[N-]C(=O)C(C)C2CCCC2)C=NN1C	REAL250004855735	0	40	-1.0	-51.39	327.55	2.26	-49.13
CCC1(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)CC1	REAL250004855736	0	34	-1.0	-52.77	298.57	1.08	-51.69
CC1=CSC=C1C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855737	0	31	-1.0	-52.52	291.25	1.03	-51.49
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)O1	REAL250004855738	0	34	-1.0	-54.86	305.43	0.89	-53.97
CC1=C(S(=O)(=O)[N-]C(=O)CCC2CCC2)C=NN1C	REAL250004855739	0	37	-1.0	-50.05	315.29	1.94	-48.11
CC1=C(S(=O)(=O)[N-]C(=O)C2=COCC2)C=NN1C	REAL250004855740	0	30	-1.0	-52.06	274.73	-1.05	-53.11
CC1=C(S(=O)(=O)[N-]C(=O)CCC(F)(F)F)C=NN1C	REAL250004855741	0	30	-1.0	-44.93	285.18	0.26	-44.67
CC1=C(S(=O)(=O)[N-]C(=O)C(C)C2CC2)C=NN1C	REAL250004855742	0	34	-1.0	-50.05	296.06	1.23	-48.82
CC1=C(S(=O)(=O)[N-]C(=O)CCC2=COC=C2)C=NN1C	REAL250004855743	0	34	-1.0	-50.82	307.71	0.83	-49.99
CC1=C(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2C)C=NN1C	REAL250004855744	0	33	-1.0	-56.46	295.08	0.26	-56.20
CCC1(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)CCC1	REAL250004855745	0	37	-1.0	-53.03	308.68	1.41	-51.62
CC1=C(S(=O)(=O)[N-]C(=O)C2C(C)(C)C2(C)C)C=NN1C	REAL250004855746	0	40	-1.0	-51.83	326.90	2.08	-49.75
CCOCCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855747	0	34	-1.0	-47.88	301.08	-0.86	-48.74
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CCC2)C=NN1C	REAL250004855748	0	34	-1.0	-52.19	290.92	0.90	-51.29
C=CCCCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855749	0	34	-1.0	-49.74	301.36	1.21	-48.53
CC1=C(S(=O)(=O)[N-]C(=O)C2CC23CCCC3)C=NN1C	REAL250004855750	0	38	-1.0	-52.52	319.98	2.39	-50.13
CC1=C(S(=O)(=O)[N-]C(=O)C2CC(F)(F)C2)C=NN1C	REAL250004855751	0	31	-1.0	-45.74	287.79	0.57	-45.17
CCCC1(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)CC1	REAL250004855752	0	37	-1.0	-53.18	319.95	1.83	-51.35
CC1=C(S(=O)(=O)[N-]C(=O)C2=CCCC2)C=NN1C	REAL250004855753	0	32	-1.0	-53.46	283.61	0.98	-52.48
CC1=C(S(=O)(=O)[N-]C(=O)C2=CN(C)C=C2)C=NN1C	REAL250004855754	0	32	-1.0	-59.03	293.78	0.98	-58.05
CC1=C(S(=O)(=O)[N-]C(=O)C=C2CCC2)C=NN1C	REAL250004855755	0	32	-1.0	-53.33	284.74	1.09	-52.24
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CCCO2)C=NN1C	REAL250004855756	0	35	-1.0	-53.65	301.68	-0.74	-54.39
CCC1(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)COC1	REAL250004855757	0	35	-1.0	-52.01	299.86	-0.99	-53.00
COCC(C)CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855758	0	37	-1.0	-50.75	316.72	-0.41	-51.16
CC1=C(S(=O)(=O)[N-]C(=O)CC2=CC=CN=C2)C=NN1C	REAL250004855759	0	33	-1.0	-51.26	301.82	0.28	-50.98
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2C)C=NN1C	REAL250004855760	0	33	-1.0	-51.12	294.47	0.35	-50.77
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855761	0	37	-1.0	-51.39	311.17	1.72	-49.67
CC=C(C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855762	0	31	-1.0	-52.94	275.98	0.47	-52.47
CC1=C(S(=O)(=O)[N-]C(=O)C2CC23CCC3)C=NN1C	REAL250004855763	0	35	-1.0	-52.47	303.40	1.81	-50.66
CCC(CC)CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855764	0	39	-1.0	-50.26	316.13	1.65	-48.61
CC1=C(S(=O)(=O)[N-]C(=O)C2=CN=CC(F)=C2)C=NN1C	REAL250004855765	0	30	-1.0	-47.09	286.00	-0.24	-47.33
CCCC1(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)CCC1	REAL250004855766	0	40	-1.0	-53.83	333.19	2.22	-51.61
CCC(=CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1)CC	REAL250004855767	0	37	-1.0	-51.15	315.32	1.90	-49.25
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC(C)=CN=C2)C=NN1C	REAL250004855768	0	33	-1.0	-51.69	301.03	0.34	-51.35
CC1=C(S(=O)(=O)[N-]C(=O)CC2CCC(C)C2)C=NN1C	REAL250004855769	0	40	-1.0	-50.39	331.56	2.37	-48.02
CC1=C(S(=O)(=O)[N-]C(=O)C=C2CCC(C)C2)C=NN1C	REAL250004855770	0	38	-1.0	-52.62	320.88	2.34	-50.28
CC1=C(S(=O)(=O)[N-]C(=O)C2(C(C)C)CC2)C=NN1C	REAL250004855771	0	37	-1.0	-53.05	310.55	1.62	-51.43
CC1=C(S(=O)(=O)[N-]C(=O)C2CCSC2)C=NN1C	REAL250004855772	0	32	-1.0	-46.53	288.41	0.70	-45.83
CC1=C(S(=O)(=O)[N-]C(=O)CCC2=NN=CN2)C=NN1C	REAL250004855773	0	33	-1.0	-54.06	303.21	0.32	-53.74
CC1=C(S(=O)(=O)[N-]C(=O)CCC2=NNC=N2)C=NN1C	REAL250004855773	1	33	-1.0	-55.38	302.99	-0.11	-55.49
CC1=C(S(=O)(=O)[N-]C(=O)C2CC(C)C2)C=NN1C	REAL250004855774	0	34	-1.0	-51.12	293.44	0.97	-50.15
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CC2)C=NN1C	REAL250004855775	0	31	-1.0	-51.77	275.77	0.56	-51.21
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)=C1	REAL250004855776	0	34	-1.0	-55.17	308.01	0.85	-54.32
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855777	0	38	-1.0	-49.48	326.59	2.74	-46.74
CSC=CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855778	0	29	-1.0	-50.72	281.21	0.01	-50.71
CCC1(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)CCCC1	REAL250004855779	0	40	-1.0	-51.05	321.26	2.80	-48.25
CC1=C(S(=O)(=O)[N-]C(=O)C(C2CC2)C2CC2)C=NN1C	REAL250004855780	0	38	-1.0	-50.87	324.57	3.13	-47.74
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)C=NN1C	REAL250004855781	0	34	-1.0	-51.07	294.95	1.10	-49.97
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C=N2)C=NN1C	REAL250004855782	0	33	-1.0	-56.85	300.49	0.23	-56.62
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)O1	REAL250004855783	0	34	-1.0	-53.01	309.65	1.02	-51.99
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855784	0	37	-1.0	-48.69	317.59	-0.50	-49.19
CC1=C(S(=O)(=O)[N-]C(=O)CC2=CC=CO2)C=NN1C	REAL250004855785	0	31	-1.0	-51.94	287.74	0.20	-51.74
CSC(C)CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855786	0	34	-1.0	-52.39	306.11	0.92	-51.47
CCC(SC)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855787	0	34	-1.0	-51.63	304.59	1.18	-50.45
CC1=C(S(=O)(=O)[N-]C(=O)C2CCCCO2)C=NN1C	REAL250004855788	0	35	-1.0	-53.98	299.83	0.48	-53.50
CC1=C(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)CCC1	REAL250004855789	0	35	-1.0	-53.02	301.27	1.65	-51.37
CCC(C)OCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855790	0	37	-1.0	-52.88	321.17	0.99	-51.89
CC1=C(S(=O)(=O)[N-]C(=O)C2CC2(C)C)C=NN1C	REAL250004855791	0	34	-1.0	-51.16	292.68	1.09	-50.07
CC1=C(S(=O)(=O)[N-]C(=O)C23CCC(CC2)C3)C=NN1C	REAL250004855792	0	38	-1.0	-53.39	313.98	1.90	-51.49
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)COC2)C=NN1C	REAL250004855793	0	32	-1.0	-47.75	282.74	-1.78	-49.53
CC1=C(S(=O)(=O)[N-]C(=O)C2CCCC2C)C=NN1C	REAL250004855794	0	37	-1.0	-51.66	304.64	1.48	-50.18
CC1=C(S(=O)(=O)[N-]C(=O)COC(C)(C)C)C=NN1C	REAL250004855795	0	37	-1.0	-53.06	314.43	0.58	-52.48
C#CCCCCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855796	0	35	-1.0	-49.84	315.83	1.95	-47.89
COCC1(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)CC1	REAL250004855797	0	35	-1.0	-54.62	306.64	0.31	-54.31
CC1=C(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)OC=N1	REAL250004855798	0	30	-1.0	-50.98	278.29	-3.30	-54.28
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)O1	REAL250004855799	0	33	-1.0	-51.79	300.29	-2.56	-54.35
CC(C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1)=C1CCCC1	REAL250004855800	0	38	-1.0	-53.78	318.37	2.49	-51.29
C#CCOCCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855801	0	33	-1.0	-48.78	306.86	-0.32	-49.10
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC(C)C2)C=NN1C	REAL250004855802	0	37	-1.0	-51.23	310.33	1.61	-49.62
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=[N+]([O-])C=C2)C=NN1C	REAL250004855803	0	31	-1.0	-50.06	290.62	0.10	-49.96
CC1=C(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2)C=NN1C	REAL250004855804	0	29	-1.0	-46.60	274.52	-0.51	-47.11
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855805	0	39	-1.0	-52.31	316.14	1.26	-51.05
CC1=C(S(=O)(=O)[N-]C(=O)C2CC23CCOC3)C=NN1C	REAL250004855806	0	36	-1.0	-49.51	309.75	-0.19	-49.70
CC1=C(S(=O)(=O)[N-]C(=O)C2=CCOCC2)C=NN1C	REAL250004855807	0	33	-1.0	-52.56	291.68	-0.72	-53.28
CC#CCCCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855808	0	35	-1.0	-52.24	316.16	2.12	-50.12
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CCOC2)C=NN1C	REAL250004855809	0	35	-1.0	-52.48	298.71	-1.06	-53.54
CC1=C(S(=O)(=O)[N-]C(=O)C2C=CCCC2)C=NN1C	REAL250004855810	0	35	-1.0	-51.24	299.17	1.54	-49.70
COC1(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)CCC1	REAL250004855811	0	35	-1.0	-50.94	300.98	-0.83	-51.77
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855812	0	31	-1.0	-47.88	283.93	-3.20	-51.08
C#CCCCCCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855813	0	38	-1.0	-51.39	337.33	2.73	-48.66
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC(C)(C)C2)C=NN1C	REAL250004855814	0	40	-1.0	-51.34	329.79	2.13	-49.21
COC(C)CCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855815	0	37	-1.0	-51.26	320.27	-0.29	-51.55
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855816	0	39	-1.0	-50.40	318.30	1.59	-48.81
C=CCC1(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)CCC1	REAL250004855817	0	38	-1.0	-50.68	319.97	2.84	-47.84
C#CCCCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855818	0	32	-1.0	-51.34	294.33	1.17	-50.17
CC1=C(S(=O)(=O)[N-]C(=O)CC2(C)CC2)C=NN1C	REAL250004855819	0	34	-1.0	-49.97	296.57	1.12	-48.85
CCC(C)CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855820	0	36	-1.0	-49.65	302.01	1.14	-48.51
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CCCCC2)C=NN1C	REAL250004855821	0	40	-1.0	-52.05	321.10	1.97	-50.08
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=NN1C	REAL250004855822	0	31	-1.0	-51.68	278.31	0.60	-51.08
CC1=C(S(=O)(=O)[N-]C(=O)C=CC2=CC=CN2)C=NN1C	REAL250004855823	0	33	-1.0	-54.33	300.63	0.48	-53.85
CC1=CC(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)=CO1	REAL250004855824	0	31	-1.0	-54.39	289.25	0.20	-54.19
CC1=C(S(=O)(=O)[N-]C(=O)CC2=NNC=C2)C=NN1C	REAL250004855825	0	31	-1.0	-57.30	284.64	-1.47	-58.77
CC1=C(S(=O)(=O)[N-]C(=O)C2CC2(C)C(C)C)C=NN1C	REAL250004855826	0	40	-1.0	-52.05	327.46	1.99	-50.06
CC1=C(S(=O)(=O)[N-]C(=O)C2COC(C)C2)C=NN1C	REAL250004855827	0	35	-1.0	-48.08	300.48	-0.82	-48.90
CC1=C(S(=O)(=O)[N-]C(=O)C(F)C(C)C)C=NN1C	REAL250004855828	0	33	-1.0	-49.78	292.82	0.41	-49.37
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855829	0	34	-1.0	-49.34	301.85	0.42	-48.92
CC1=C(S(=O)(=O)[N-]C(=O)C2=CCCCCC2)C=NN1C	REAL250004855830	0	38	-1.0	-53.85	315.59	2.29	-51.56
CC1=C(S(=O)(=O)[N-]C(=O)CC2=COC=C2)C=NN1C	REAL250004855831	0	31	-1.0	-51.59	287.72	0.03	-51.56
CC1=C(S(=O)(=O)[N-]C(=O)CCN2C=CN=N2)C=NN1C	REAL250004855832	0	33	-1.0	-49.66	301.78	-1.17	-50.83
COC(C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1)C(C)C	REAL250004855833	0	37	-1.0	-51.28	314.61	1.20	-50.08
CC1=C(S(=O)(=O)[N-]C(=O)C2CCCC2(C)C)C=NN1C	REAL250004855834	0	40	-1.0	-52.39	324.74	1.97	-50.42
CC1=C(S(=O)(=O)[N-]C(=O)C2(F)CCCC2)C=NN1C	REAL250004855835	0	34	-1.0	-49.60	294.67	1.00	-48.60
CCC1=NC(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)=CO1	REAL250004855836	0	33	-1.0	-54.49	303.92	-2.60	-57.09
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)C=NN1C	REAL250004855837	0	31	-1.0	-51.71	278.85	0.54	-51.17
CC1=C(S(=O)(=O)[N-]C(=O)CC2C=CCCC2)C=NN1C	REAL250004855838	0	38	-1.0	-52.25	317.72	2.25	-50.00
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855839	0	35	-1.0	-58.84	311.75	0.56	-58.28
CC1=C(S(=O)(=O)[N-]C(=O)CC2CCCC2C)C=NN1C	REAL250004855840	0	40	-1.0	-50.97	330.50	2.36	-48.61
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=NC=N2)C=NN1C	REAL250004855841	0	29	-1.0	-51.19	274.04	-0.61	-51.80
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC(F)C2)C=NN1C	REAL250004855842	0	34	-1.0	-48.69	295.64	1.07	-47.62
CC1=C(S(=O)(=O)[N-]C(=O)C2(F)CCC2)C=NN1C	REAL250004855843	0	31	-1.0	-49.08	278.74	0.41	-48.67
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C(F)F)C=NN1C	REAL250004855844	0	31	-1.0	-53.63	291.95	0.81	-52.82
CCCCC(C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855845	0	39	-1.0	-50.49	327.22	1.94	-48.55
CC1=C(S(=O)(=O)[N-]C(=O)C2=CN=NN2C)C=NN1C	REAL250004855846	0	30	-1.0	-45.41	277.15	-1.77	-47.18
COC(C)(C)CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855847	0	37	-1.0	-52.66	308.10	0.38	-52.28
CC1=C(S(=O)(=O)[N-]C(=O)C2=NC=CS2)C=NN1C	REAL250004855848	0	27	-1.0	-52.34	270.49	-1.54	-53.88
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C#N)C=NN1C	REAL250004855849	0	34	-1.0	-42.42	298.03	0.61	-41.81
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855850	0	37	-1.0	-50.00	308.59	-0.66	-50.66
CCC1=C(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)C=CO1	REAL250004855851	0	34	-1.0	-53.50	305.43	0.96	-52.54
CC1=C(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)C=CN1C	REAL250004855852	0	35	-1.0	-59.30	307.56	1.46	-57.84
CC1=C(S(=O)(=O)[N-]C(=O)CCC(F)F)C=NN1C	REAL250004855853	0	30	-1.0	-48.74	279.71	0.14	-48.60
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855854	0	34	-1.0	-53.14	296.96	1.16	-51.98
CC1=C(S(=O)(=O)[N-]C(=O)CC2OCCO2)C=NN1C	REAL250004855855	0	33	-1.0	-52.62	292.70	-1.40	-54.02
COC(C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1)C1CC1	REAL250004855856	0	35	-1.0	-52.65	310.76	0.73	-51.92
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=NC(C)=C2)C=NN1C	REAL250004855857	0	33	-1.0	-50.62	301.38	0.32	-50.30
CC1=C(S(=O)(=O)[N-]C(=O)C(C)(C)C(F)F)C=NN1C	REAL250004855858	0	33	-1.0	-46.79	295.60	0.48	-46.31
CC1=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCOC2)C=NN1C	REAL250004855859	0	35	-1.0	-49.86	299.81	-0.86	-50.72
CSC1(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)CC1	REAL250004855860	0	32	-1.0	-50.61	300.02	1.05	-49.56
CCC(C)CCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855861	0	39	-1.0	-49.84	324.35	1.82	-48.02
CC1=C(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C2)C=NN1C	REAL250004855862	0	37	-1.0	-51.31	307.26	1.31	-50.00
CC1=CC(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)=CS1	REAL250004855863	0	31	-1.0	-54.06	297.62	1.15	-52.91
CC1=COC(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)=C1C	REAL250004855864	0	34	-1.0	-54.33	304.86	0.74	-53.59
CC1=C(S(=O)(=O)[N-]C(=O)COC(F)F)C=NN1C	REAL250004855865	0	28	-1.0	-50.27	269.87	-1.16	-51.43
CC1=C(S(=O)(=O)[N-]C(=O)C2=NN(C)N=C2)C=NN1C	REAL250004855866	0	30	-1.0	-52.48	281.95	-2.48	-54.96
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855867	0	34	-1.0	-55.33	309.49	0.80	-54.53
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CC=CCC2)C=NN1C	REAL250004855868	0	38	-1.0	-51.59	314.45	1.86	-49.73
CC1=C(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)C=CS1	REAL250004855869	0	31	-1.0	-52.38	291.31	1.12	-51.26
CC1=C(S(=O)(=O)[N-]C(=O)CC2CCC3CC32)C=NN1C	REAL250004855870	0	38	-1.0	-50.36	317.18	2.41	-47.95
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855871	0	34	-1.0	-51.86	299.71	1.36	-50.50
CC1=C(S(=O)(=O)[N-]C(=O)C2CC2(F)F)C=NN1C	REAL250004855872	0	28	-1.0	-49.86	270.49	0.02	-49.84
CC1=C(S(=O)(=O)[N-]C(=O)C(C)(C)C2CCC2)C=NN1C	REAL250004855873	0	40	-1.0	-52.54	324.63	1.98	-50.56
CC1=C(S(=O)(=O)[N-]C(=O)CSC(F)F)C=NN1C	REAL250004855874	0	28	-1.0	-48.79	281.76	-0.06	-48.85
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CC(C)C)C=NN1C	REAL250004855875	0	40	-1.0	-51.82	340.46	2.69	-49.13
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855876	0	36	-1.0	-48.93	314.60	-0.24	-49.17
CC1=C(S(=O)(=O)[N-]C(=O)CCCC(C)C)C=NN1C	REAL250004855877	0	39	-1.0	-49.89	327.62	1.94	-47.95
CC1=C(S(=O)(=O)[N-]C(=O)C2=NSC=C2)C=NN1C	REAL250004855878	0	27	-1.0	-54.42	269.04	-1.13	-55.55
CCC1CCCC1C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855879	0	40	-1.0	-52.51	329.45	2.30	-50.21
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855880	0	33	-1.0	-54.90	306.14	0.69	-54.21
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855881	0	34	-1.0	-51.52	296.56	1.18	-50.34
CC1=C(S(=O)(=O)[N-]C(=O)C=CC2CCOC2)C=NN1C	REAL250004855882	0	36	-1.0	-52.70	316.64	-0.21	-52.91
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CCCC2C)C=NN1C	REAL250004855883	0	40	-1.0	-52.38	323.79	2.32	-50.06
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855884	0	34	-1.0	-50.27	294.74	0.70	-49.57
CC1=C(S(=O)(=O)[N-]C(=O)CSC2CC2)C=NN1C	REAL250004855885	0	32	-1.0	-51.01	300.68	1.24	-49.77
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)C=NN1C	REAL250004855886	0	35	-1.0	-52.18	309.76	2.12	-50.06
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)=N1	REAL250004855887	0	33	-1.0	-52.57	303.76	-1.64	-54.21
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855888	0	37	-1.0	-51.09	315.14	1.39	-49.70
CCC1CC1C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855889	0	34	-1.0	-51.18	294.79	1.31	-49.87
CC1=C(S(=O)(=O)[N-]C(=O)C(C)C(C)(F)F)C=NN1C	REAL250004855890	0	33	-1.0	-55.52	293.65	0.54	-54.98
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855891	0	33	-1.0	-45.76	297.38	-0.97	-46.73
CC1=C(S(=O)(=O)[N-]C(=O)CCCC#N)C=NN1C	REAL250004855892	0	31	-1.0	-53.80	287.90	0.39	-53.41
CC1=C(S(=O)(=O)[N-]C(=O)CC2(C#N)CC2)C=NN1C	REAL250004855893	0	32	-1.0	-57.83	293.54	0.72	-57.11
CC1=CSC(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)=C1	REAL250004855894	0	31	-1.0	-52.84	296.02	1.08	-51.76
CCCC(OC)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855895	0	37	-1.0	-51.77	321.14	0.81	-50.96
CC1=C(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2)C=NN1C	REAL250004855896	0	31	-1.0	-60.47	287.91	-0.82	-61.29
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855897	0	37	-1.0	-51.70	321.22	2.14	-49.56
CC1=C(S(=O)(=O)[N-]C(=O)C2=CN=CS2)C=NN1C	REAL250004855898	0	27	-1.0	-51.06	269.35	-1.45	-52.51
CC1=NC(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)=C(C)O1	REAL250004855899	0	33	-1.0	-55.19	300.43	-2.55	-57.74
CC1=C(S(=O)(=O)[N-]C(=O)CCCC2CC2)C=NN1C	REAL250004855900	0	37	-1.0	-49.82	322.42	2.23	-47.59
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C2CC2)C=NN1C	REAL250004855901	0	40	-1.0	-48.28	323.87	2.23	-46.05
CC1=C(S(=O)(=O)[N-]C(=O)CC2CC2C)C=NN1C	REAL250004855902	0	34	-1.0	-50.42	295.84	1.26	-49.16
CC1=C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=N2)C=NN1C	REAL250004855903	0	30	-1.0	-54.90	283.41	-2.30	-57.20
CC1=C(S(=O)(=O)[N-]C(=O)C2=CN=CN2C)C=NN1C	REAL250004855904	0	31	-1.0	-52.95	282.34	1.00	-51.95
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855905	0	35	-1.0	-49.79	309.44	1.38	-48.41
CC1=C(S(=O)(=O)[N-]C(=O)C2(F)CCOC2)C=NN1C	REAL250004855906	0	32	-1.0	-48.51	285.74	-1.59	-50.10
CC1=C(S(=O)(=O)[N-]C(=O)C2(CCF)CC2)C=NN1C	REAL250004855907	0	34	-1.0	-49.73	305.05	1.20	-48.53
CC1=C(S(=O)(=O)[N-]C(=O)C(C)(C)C2CC2)C=NN1C	REAL250004855908	0	37	-1.0	-51.96	309.52	1.55	-50.41
CC1=C(S(=O)(=O)[N-]C(=O)CC2(C)CCCC2)C=NN1C	REAL250004855909	0	40	-1.0	-49.59	323.27	2.18	-47.41
CC1=C(S(=O)(=O)[N-]C(=O)CCCCCC#N)C=NN1C	REAL250004855910	0	37	-1.0	-55.15	330.90	1.95	-53.20
CC1=C(S(=O)(=O)[N-]C(=O)C2=CCC(C)CC2)C=NN1C	REAL250004855911	0	38	-1.0	-53.19	319.79	2.31	-50.88
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C)N=N2)C=NN1C	REAL250004855912	0	32	-1.0	-55.24	295.72	-0.90	-56.14
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)C=NN1C	REAL250004855913	0	36	-1.0	-56.01	303.75	-0.47	-56.48
CC1=C(S(=O)(=O)[N-]C(=O)C(C)C2CCC2)C=NN1C	REAL250004855914	0	37	-1.0	-50.94	313.83	1.74	-49.20
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855915	0	34	-1.0	-60.70	305.51	-0.18	-60.88
CC1=C(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)N(C)N=C1	REAL250004855916	0	34	-1.0	-49.28	301.37	0.37	-48.91
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])C=NN1C	REAL250004855917	0	30	-1.0	-45.49	285.89	0.29	-45.20
CC1=C(S(=O)(=O)[N-]C(=O)C2CC3C=CC2C3)C=NN1C	REAL250004855918	0	36	-1.0	-51.96	304.35	1.84	-50.12
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC3CC3C2)C=NN1C	REAL250004855919	0	38	-1.0	-51.06	316.27	2.28	-48.78
CC1=C(S(=O)(=O)[N-]C(=O)C2CC23CC3)C=NN1C	REAL250004855920	0	32	-1.0	-52.25	288.53	1.35	-50.90
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CC2(F)F)C=NN1C	REAL250004855921	0	31	-1.0	-50.30	288.09	0.74	-49.56
CC1=C(S(=O)(=O)[N-]C(=O)C(F)=C2CCC2)C=NN1C	REAL250004855922	0	32	-1.0	-51.20	291.05	1.17	-50.03
CC1=C(S(=O)(=O)[N-]C(=O)C2CCCCC2C)C=NN1C	REAL250004855923	0	40	-1.0	-50.16	317.39	2.06	-48.10
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CC2F)C=NN1C	REAL250004855924	0	31	-1.0	-55.82	281.88	0.65	-55.17
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855925	0	37	-1.0	-50.01	311.17	1.25	-48.76
CC1=C(S(=O)(=O)[N-]C(=O)C2CC3(CCC3)C2)C=NN1C	REAL250004855926	0	38	-1.0	-51.54	321.15	2.23	-49.31
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)=N1	REAL250004855927	0	34	-1.0	-60.80	308.37	-0.00	-60.80
CC1=C(S(=O)(=O)[N-]C(=O)C2(F)CC2)C=NN1C	REAL250004855928	0	28	-1.0	-48.92	262.74	-0.08	-49.00
CC1=C(S(=O)(=O)[N-]C(=O)C=CC2CCCC2)C=NN1C	REAL250004855929	0	38	-1.0	-52.11	326.72	2.38	-49.73
COC1(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)CC1	REAL250004855930	0	32	-1.0	-50.82	288.27	-1.23	-52.05
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC(=O)C2)C=NN1C	REAL250004855931	0	33	-1.0	-48.59	292.61	0.10	-48.49
CC1=C(S(=O)(=O)[N-]C(=O)CC2=NN(C)C=C2)C=NN1C	REAL250004855932	0	34	-1.0	-59.24	309.01	-0.16	-59.40
CC1=C(S(=O)(=O)[N-]C(=O)C2(CF)CCC2)C=NN1C	REAL250004855933	0	34	-1.0	-53.54	295.37	1.27	-52.27
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)O1	REAL250004855934	0	32	-1.0	-51.34	300.01	-0.16	-51.50
CC1=C(S(=O)(=O)[N-]C(=O)CCCCC#N)C=NN1C	REAL250004855935	0	34	-1.0	-50.73	309.40	1.17	-49.56
CC1=C(S(=O)(=O)[N-]C(=O)C2(CF)CC2)C=NN1C	REAL250004855936	0	31	-1.0	-48.03	280.49	0.64	-47.39
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H](C)CC2)C=NN1C	REAL250004855937	0	40	-1.0	-50.97	328.56	2.25	-48.72
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2CCC2)C=NN1C	REAL250004855938	0	38	-1.0	-52.44	326.60	2.67	-49.77
CC1=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC3)C=NN1C	REAL250004855939	0	33	-1.0	-52.65	292.19	-0.91	-53.56
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855940	0	39	-1.0	-51.77	321.71	1.55	-50.22
CC(=CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1)C(C)(C)C	REAL250004855941	0	40	-1.0	-52.04	329.14	2.06	-49.98
CC1=C(S(=O)(=O)[N-]C(=O)C2CC3CC3C2)C=NN1C	REAL250004855942	0	35	-1.0	-51.29	299.87	1.71	-49.58
CC1=C(S(=O)(=O)[N-]C(=O)C2CCCC3CC32)C=NN1C	REAL250004855943	0	38	-1.0	-52.32	314.25	2.22	-50.10
CC1=C(CC(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)OC=C1	REAL250004855944	0	34	-1.0	-52.60	308.28	0.84	-51.76
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC2(C)C)C=NN1C	REAL250004855945	0	37	-1.0	-51.77	310.40	1.35	-50.42
CC1=C(S(=O)(=O)[N-]C(=O)COCC(F)F)C=NN1C	REAL250004855946	0	31	-1.0	-57.80	293.14	-0.25	-58.05
CCCC=CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855947	0	34	-1.0	-51.65	301.73	1.25	-50.40
CC1=C(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2F)C=NN1C	REAL250004855948	0	30	-1.0	-60.71	283.60	-0.33	-61.04
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855949	0	31	-1.0	-54.18	285.66	0.11	-54.07
COCC(OC)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855950	0	35	-1.0	-50.08	312.50	-1.52	-51.60
COC1CC(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)C1	REAL250004855951	0	35	-1.0	-50.42	307.08	-0.65	-51.07
CC1=C(S(=O)(=O)[N-]C(=O)C(C)CF)C=NN1C	REAL250004855952	0	30	-1.0	-45.39	271.89	-0.12	-45.51
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2COC(=O)N2)C=NN1C	REAL250004855953	0	30	-1.0	-49.54	278.80	-4.25	-53.79
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855954	0	34	-1.0	-50.76	307.49	1.65	-49.11
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855954	1	35	0.0	-48.58	309.87	2.13	-46.45
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3COC[C@@H]32)C=NN1C	REAL250004855955	0	33	-1.0	-51.12	292.59	-0.69	-51.81
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)C=NN1C	REAL250004855956	0	35	-1.0	-51.12	300.00	1.71	-49.41
CC1=C(S(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)C=NN1C	REAL250004855957	0	35	-1.0	-51.77	304.24	1.73	-50.04
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855958	0	34	-1.0	-53.41	308.95	-0.02	-53.43
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855959	0	30	-1.0	-48.09	279.69	-0.56	-48.65
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855960	0	33	-1.0	-48.44	301.18	0.17	-48.27
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)O2)C=NN1C	REAL250004855961	0	31	-1.0	-52.71	283.89	0.37	-52.34
CC1=C(S(=O)(=O)[N-]C(=O)C23CC2CCCC3)C=NN1C	REAL250004855962	0	38	-1.0	-53.85	315.15	2.21	-51.64
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855963	0	37	-1.0	-54.24	313.85	0.56	-53.68
CC1=C(S(=O)(=O)[N-]C(=O)C2CC(C3CC3)C2)C=NN1C	REAL250004855964	0	38	-1.0	-52.51	324.34	2.53	-49.98
CC1=C(S(=O)(=O)[N-]C(=O)C2C(C)C2C2CC2)C=NN1C	REAL250004855965	0	38	-1.0	-52.72	329.20	2.60	-50.12
CC1=C(S(=O)(=O)[N-]C(=O)C2CCCC23CC3)C=NN1C	REAL250004855966	0	38	-1.0	-52.71	319.21	2.14	-50.57
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855967	0	37	-1.0	-46.90	317.27	0.84	-46.06
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=N2)C=NN1C	REAL250004855968	0	29	-1.0	-54.99	274.93	-1.47	-56.46
COCC=CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855969	0	32	-1.0	-52.74	292.49	-1.25	-53.99
CC1=C(S(=O)(=O)[N-]C(=O)C2=COC(C#N)=C2)C=NN1C	REAL250004855970	0	29	-1.0	-47.03	288.16	-0.10	-47.13
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855971	0	30	-1.0	-55.63	278.93	-0.71	-56.34
CC1=C(S(=O)(=O)[N-]C(=O)C2CC2C2CC2C)C=NN1C	REAL250004855972	0	38	-1.0	-52.73	326.59	2.57	-50.16
CC1=C(S(=O)(=O)[N-]C(=O)C2=NN(C)N=N2)C=NN1C	REAL250004855973	0	29	-1.0	-53.52	276.87	-2.93	-56.45
CC1=NC=C(CC(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)O1	REAL250004855974	0	33	-1.0	-53.07	302.99	-2.32	-55.39
CC1=COC(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)=C1	REAL250004855975	0	31	-1.0	-53.98	288.92	0.05	-53.93
CC1=C(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)NC=N1	REAL250004855976	0	31	-1.0	-51.68	282.32	-0.56	-52.24
CCCC(CC)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855977	0	39	-1.0	-49.79	321.58	2.43	-47.36
CC1=C(S(=O)(=O)[N-]C(=O)C2C3(CC3)C23CC3)C=NN1C	REAL250004855978	0	36	-1.0	-53.73	321.02	2.83	-50.90
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC=CCC2)C=NN1C	REAL250004855979	0	38	-1.0	-50.63	315.16	2.13	-48.50
CC1=C(S(=O)(=O)[N-]C(=O)C[C@@H]2C[C@H]2C2CC2)C=NN1C	REAL250004855980	0	38	-1.0	-50.52	331.04	2.94	-47.58
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855981	0	37	-1.0	-47.85	307.41	1.39	-46.46
CC1=C(S(=O)(=O)[N-]C(=O)COC2CC2)C=NN1C	REAL250004855982	0	32	-1.0	-53.18	290.51	0.22	-52.96
CC1=C(S(=O)(=O)[N-]C(=O)C2CC(C)CO2)C=NN1C	REAL250004855983	0	35	-1.0	-54.25	302.22	0.31	-53.94
C=C1CCC(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)CC1	REAL250004855984	0	38	-1.0	-50.55	321.51	2.08	-48.47
CC1=C(S(=O)(=O)[N-]C(=O)C2(C3CC3)CCC2)C=NN1C	REAL250004855985	0	38	-1.0	-52.22	315.75	2.33	-49.89
CC1=C(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)C=NN1C	REAL250004855986	0	35	-1.0	-51.84	300.23	2.09	-49.75
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CC[C@H]2C)C=NN1C	REAL250004855987	0	38	-1.0	-51.87	318.77	2.07	-49.80
C#CCSCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855988	0	30	-1.0	-52.15	295.86	0.95	-51.20
CC1=C(S(=O)(=O)[N-]C(=O)C2=NC=CC=N2)C=NN1C	REAL250004855989	0	29	-1.0	-60.21	274.67	-1.22	-61.43
CC1=C(S(=O)(=O)[N-]C(=O)C2C3CCC(=O)C32)C=NN1C	REAL250004855990	0	34	-1.0	-48.54	295.75	0.61	-47.93
CC1=C(S(=O)(=O)[N-]C(=O)CC2=CON=C2)C=NN1C	REAL250004855991	0	30	-1.0	-49.84	280.56	-0.52	-50.36
CC1=C(S(=O)(=O)[N-]C(=O)CCN2C=NN=N2)C=NN1C	REAL250004855992	0	32	-1.0	-48.35	298.75	-0.73	-49.08
CC1=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)C=NN1C	REAL250004855993	0	35	-1.0	-53.69	302.89	1.66	-52.03
CC1=C(S(=O)(=O)[N-]C(=O)CC2CC=CCC2)C=NN1C	REAL250004855994	0	38	-1.0	-50.70	317.65	2.27	-48.43
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)C=CCC2)C=NN1C	REAL250004855995	0	35	-1.0	-50.92	301.01	1.40	-49.52
CCCCC1(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)CC1	REAL250004855996	0	40	-1.0	-53.58	341.45	2.64	-50.94
CC1=CC(CC(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)=NO1	REAL250004855997	0	33	-1.0	-57.26	303.14	0.26	-57.00
CC1=NOC(CC(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)=C1	REAL250004855998	0	33	-1.0	-51.18	303.91	0.25	-50.93
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855999	0	37	-1.0	-49.60	316.44	1.70	-47.90
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=C(F)O2)C=NN1C	REAL250004856000	0	28	-1.0	-47.84	272.06	-0.50	-48.34
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CC=CC2)C=NN1C	REAL250004856001	0	35	-1.0	-51.06	300.56	1.40	-49.66
CC1=C(S(=O)(=O)[N-]C(=O)CC2=CN(C)N=N2)C=NN1C	REAL250004856002	0	33	-1.0	-62.15	303.02	-1.38	-63.53
CC1=C(S(=O)(=O)[N-]C(=O)[C@H](C)N2C=NN=N2)C=NN1C	REAL250004856003	0	32	-1.0	-42.30	291.86	-1.27	-43.57
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004856004	0	34	-1.0	-50.99	305.17	-2.58	-53.57
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3CCCO[C@H]32)C=NN1C	REAL250004856005	0	36	-1.0	-51.32	307.60	-0.06	-51.38
CC1=C(S(=O)(=O)[N-]C(=O)CCC2CC2(C)C)C=NN1C	REAL250004856006	0	40	-1.0	-50.00	340.94	2.59	-47.41
CC1=C(S(=O)(=O)[N-]C(=O)C2CC3CCCC32)C=NN1C	REAL250004856007	0	38	-1.0	-51.48	310.11	2.12	-49.36
CC1=C(S(=O)(=O)[N-]C(=O)C2=CCCOCC2)C=NN1C	REAL250004856008	0	36	-1.0	-52.32	307.53	0.00	-52.32
CC1=C(S(=O)(=O)[N-]C(=O)CCC2(C)CC2)C=NN1C	REAL250004856009	0	37	-1.0	-50.05	316.43	1.78	-48.27
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC2F)C=NN1C	REAL250004856010	0	31	-1.0	-54.76	278.07	0.42	-54.34
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004856011	0	33	-1.0	-50.75	302.39	0.07	-50.68
COC1(CC(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)CC1	REAL250004856012	0	35	-1.0	-53.68	307.47	0.80	-52.88
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)C=NN1C	REAL250004856013	0	31	-1.0	-53.42	284.95	0.74	-52.68
CC1=C(S(=O)(=O)[N-]C(=O)C(C)(C)CF)C=NN1C	REAL250004856014	0	33	-1.0	-45.75	290.98	0.38	-45.37
CC1=C(S(=O)(=O)[N-]C(=O)C2CC=CCO2)C=NN1C	REAL250004856015	0	33	-1.0	-53.55	291.62	0.36	-53.19
CC1=C(S(=O)(=O)[N-]C(=O)CC2CC(F)C2)C=NN1C	REAL250004856016	0	34	-1.0	-53.03	300.00	1.25	-51.78
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004856017	0	37	-1.0	-49.91	322.97	1.87	-48.04
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)C=NN1C	REAL250004856018	0	29	-1.0	-45.98	278.47	0.29	-45.69
CC1=C(S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-])C=NN1C	REAL250004856019	0	32	-1.0	-52.00	296.15	0.28	-51.72
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)C=NN1C	REAL250004856020	0	29	-1.0	-58.87	273.05	0.18	-58.69
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004856021	0	34	-1.0	-49.45	301.48	1.09	-48.36
CCC(C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1)C(C)C	REAL250004856022	0	39	-1.0	-49.73	314.95	2.15	-47.58
CC(=CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1)C(C)C	REAL250004856023	0	37	-1.0	-51.59	313.11	1.65	-49.94
CC1=C(S(=O)(=O)[N-]C(=O)CCC2=CON=C2)C=NN1C	REAL250004856024	0	33	-1.0	-48.75	301.96	0.28	-48.47
CC1=C(S(=O)(=O)[N-]C(=O)C2C3CCOCC32)C=NN1C	REAL250004856025	0	36	-1.0	-55.15	298.84	1.10	-54.05
CC(C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1)=C1CC1	REAL250004856026	0	32	-1.0	-53.40	291.31	1.45	-51.95
CCC1=C(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)OC=N1	REAL250004856027	0	33	-1.0	-51.37	300.64	-2.53	-53.90
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CC(C)(C)C2)C=NN1C	REAL250004856028	0	40	-1.0	-52.45	327.90	1.80	-50.65
CC1=C(S(=O)(=O)[N-]C(=O)C2CC(F)C2)C=NN1C	REAL250004856029	0	31	-1.0	-48.06	280.32	0.46	-47.60
CCC(F)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004856030	0	30	-1.0	-49.01	273.52	-0.09	-49.10
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CC(C)C2)C=NN1C	REAL250004856031	0	37	-1.0	-52.63	306.29	1.36	-51.27
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004856032	0	35	-1.0	-59.48	310.32	0.72	-58.76
C#CC1(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)CCCC1	REAL250004856033	0	36	-1.0	-52.73	313.74	1.90	-50.83
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CC(C#N)C2)C=NN1C	REAL250004856034	0	35	-1.0	-48.17	307.34	0.99	-47.18
CC1=C(S(=O)(=O)[N-]C(=O)CC2=CC=NN2C)C=NN1C	REAL250004856035	0	34	-1.0	-51.69	305.84	-0.40	-52.09
CC1=C(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)CCO1	REAL250004856036	0	33	-1.0	-51.55	292.46	-0.20	-51.75
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004856037	0	35	-1.0	-54.91	304.63	2.19	-52.72
CC1=C(S(=O)(=O)[N-]C(=O)CCC(N)=O)C=NN1C	REAL250004856038	0	31	-1.0	-50.62	283.23	-4.07	-54.69
CC1=C(S(=O)(=O)[N-]C(=O)C2CC2F)C=NN1C	REAL250004856039	0	28	-1.0	-55.47	263.69	-0.07	-55.54
CC1=C(S(=O)(=O)[N-]C(=O)CN2N=CN=N2)C=NN1C	REAL250004856040	0	29	-1.0	-51.23	277.30	-1.76	-52.99
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004856041	0	37	-1.0	-49.87	318.84	1.85	-48.02
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CCC(=O)C2)C=NN1C	REAL250004856042	0	36	-1.0	-56.05	310.26	0.61	-55.44
CC1=C(S(=O)(=O)[N-]C(=O)C=CC2CC2)C=NN1C	REAL250004856043	0	32	-1.0	-52.09	292.53	1.28	-50.81
CC1=C(S(=O)(=O)[N-]C(=O)C(F)CC2CC2)C=NN1C	REAL250004856044	0	34	-1.0	-48.33	305.12	1.45	-46.88
CC1=C(S(=O)(=O)[N-]C(=O)C2COC(=O)N2)C=NN1C	REAL250004856045	0	30	-1.0	-49.61	278.00	-4.31	-53.92
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2COC(=O)N2)C=NN1C	REAL250004856046	0	30	-1.0	-49.71	278.80	-4.25	-53.96
CCC(CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1)C1CC1	REAL250004856047	0	40	-1.0	-50.39	334.10	2.59	-47.80
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004856048	0	35	-1.0	-53.13	308.32	2.00	-51.13
CC1=C(S(=O)(=O)[N-]C(=O)CCOC2CC2)C=NN1C	REAL250004856049	0	35	-1.0	-48.03	311.46	-0.09	-48.12
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@](O)(C#N)C2)C=NN1C	REAL250004856050	0	33	-1.0	-48.37	305.86	-2.72	-51.09
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CC(F)C2)C=NN1C	REAL250004856051	0	34	-1.0	-48.40	295.38	0.94	-47.46
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CCC(C)C2)C=NN1C	REAL250004856052	0	40	-1.0	-52.65	328.93	2.11	-50.54
CCSC(C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004856053	0	34	-1.0	-52.42	308.63	0.99	-51.43
CCC1(C)CC(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)C1	REAL250004856054	0	40	-1.0	-51.48	331.12	2.09	-49.39
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)C(F)F)C=NN1C	REAL250004856055	0	33	-1.0	-48.48	295.18	0.70	-47.78
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=NN1C	REAL250004856056	0	31	-1.0	-51.68	278.31	0.60	-51.08
CCN1C=NC(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)=N1	REAL250004856057	0	33	-1.0	-63.27	303.35	0.61	-62.66
CC1=C(S(=O)(=O)[N-]C(=O)C(F)CC(C)C)C=NN1C	REAL250004856058	0	36	-1.0	-48.51	312.22	1.19	-47.32
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004856059	0	31	-1.0	-48.25	296.89	0.96	-47.29
CC1=C(S(=O)(=O)[N-]C(=O)C(C)CC2CCC2)C=NN1C	REAL250004856060	0	40	-1.0	-50.96	329.71	2.36	-48.60
CC1=C(S(=O)(=O)[N-]C(=O)CCCC2CCC2)C=NN1C	REAL250004856061	0	40	-1.0	-49.90	339.04	2.74	-47.16
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004856062	0	40	-1.0	-48.24	327.90	2.09	-46.15
CCC(CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1)OC	REAL250004856063	0	37	-1.0	-51.53	314.25	0.38	-51.15
CC1=C(S(=O)(=O)[N-]C(=O)C2CC(=O)C2(C)C)C=NN1C	REAL250004856064	0	36	-1.0	-46.10	313.46	0.45	-45.65
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C(C)C)C=NN1C	REAL250004856065	0	37	-1.0	-52.05	318.78	1.92	-50.13
CC1=C(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)OC3)C=NN1C	REAL250004856066	0	36	-1.0	-49.57	311.76	-0.49	-50.06
CC1=C(S(=O)(=O)[N-]C(=O)C23CC(C2)CO3)C=NN1C	REAL250004856067	0	33	-1.0	-53.42	289.71	-0.96	-54.38
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)C=NN1C	REAL250004856068	0	35	-1.0	-50.62	299.50	1.52	-49.10
CC1=C(S(=O)(=O)[N-]C(=O)CC2CC(=O)C2)C=NN1C	REAL250004856069	0	33	-1.0	-50.89	296.20	0.24	-50.65
CC1=C(S(=O)(=O)[N-]C(=O)C2CC(C(C)C)C2)C=NN1C	REAL250004856070	0	40	-1.0	-51.65	335.51	2.33	-49.32
CC1=C(S(=O)(=O)[N-]C(=O)CC2=CN=CN=C2)C=NN1C	REAL250004856071	0	32	-1.0	-49.46	296.62	0.08	-49.38
CC1=C(S(=O)(=O)[N-]C(=O)C(C)(C)CC#N)C=NN1C	REAL250004856072	0	34	-1.0	-43.97	303.02	0.49	-43.48
CC1=C(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)CO3)C=NN1C	REAL250004856073	0	36	-1.0	-53.95	311.48	-0.44	-54.39
CC1=C(S(=O)(=O)[N-]C(=O)C2CC(C)(F)C2)C=NN1C	REAL250004856074	0	34	-1.0	-51.71	298.56	1.02	-50.69
CCSCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004856075	0	31	-1.0	-51.05	290.08	0.43	-50.62
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC(C)O2)C=NN1C	REAL250004856076	0	35	-1.0	-54.71	302.90	0.48	-54.23
CC1=C(S(=O)(=O)[N-]C(=O)C23CCC(CO2)C3)C=NN1C	REAL250004856077	0	36	-1.0	-54.35	305.88	-0.40	-54.75
CC1=C(S(=O)(=O)[N-]C(=O)C2(C#N)CC2(C)C)C=NN1C	REAL250004856078	0	35	-1.0	-48.35	311.44	1.29	-47.06
CC1=C(S(=O)(=O)[N-]C(=O)C[C@@H]2CC=CCC2)C=NN1C	REAL250004856079	0	38	-1.0	-50.63	318.28	2.33	-48.30
CC1=C(S(=O)(=O)[N-]C(=O)C2CC=C(C)CC2)C=NN1C	REAL250004856080	0	38	-1.0	-50.75	320.50	2.15	-48.60
CC1=C(S(=O)(=O)[N-]C(=O)CC23CC(C2)C3)C=NN1C	REAL250004856081	0	35	-1.0	-51.41	299.34	1.80	-49.61
CC1=C(S(=O)(=O)[N-]C(=O)C=CC2CCCO2)C=NN1C	REAL250004856082	0	36	-1.0	-53.83	317.14	-0.04	-53.87
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004856083	0	35	-1.0	-52.07	315.41	1.91	-50.16
CC1=C(S(=O)(=O)[N-]C(=O)CC2CC=CC2)C=NN1C	REAL250004856084	0	35	-1.0	-50.60	303.02	1.60	-49.00
CC1=C(S(=O)(=O)[N-]C(=O)CCCCCF)C=NN1C	REAL250004856085	0	36	-1.0	-50.87	316.64	1.57	-49.30
CC1=C(S(=O)(=O)[N-]C(=O)C2CC(=O)CO2)C=NN1C	REAL250004856086	0	31	-1.0	-51.56	284.46	-1.26	-52.82
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004856087	0	32	-1.0	-51.61	297.84	-1.51	-53.12
CC1=C(S(=O)(=O)[N-]C(=O)CC2=CN=NN2C)C=NN1C	REAL250004856088	0	33	-1.0	-52.00	301.37	-1.61	-53.61
CC1=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](F)C3)C=NN1C	REAL250004856089	0	32	-1.0	-54.39	291.15	1.16	-53.23
CC1=C(S(=O)(=O)[N-]C(=O)C2=NC=C(F)C=N2)C=NN1C	REAL250004856090	0	29	-1.0	-53.00	281.95	-1.11	-54.11
CC1=NN(CC(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)N=N1	REAL250004856091	0	32	-1.0	-52.59	299.28	-1.89	-54.48
CC1=C(S(=O)(=O)[N-]C(=O)CC2CC3CC3C2)C=NN1C	REAL250004856092	0	38	-1.0	-50.68	320.51	2.47	-48.21
CC1=C(S(=O)(=O)[N-]C(=O)C2=CCCOC2)C=NN1C	REAL250004856093	0	33	-1.0	-51.71	290.26	-0.70	-52.41
C=CC1(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)CCC1	REAL250004856094	0	35	-1.0	-53.05	300.65	1.67	-51.38
CC1=C(S(=O)(=O)[N-]C(=O)C23CCC(C2)OC3)C=NN1C	REAL250004856095	0	36	-1.0	-50.36	305.64	-0.52	-50.88
CC1=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H](C)C3)C=NN1C	REAL250004856096	0	35	-1.0	-53.25	305.03	1.73	-51.52
CC1=C(S(=O)(=O)[N-]C(=O)C2COC(=O)O2)C=NN1C	REAL250004856097	0	29	-1.0	-50.96	274.14	-0.46	-51.42
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004856098	0	31	-1.0	-52.46	278.51	-0.82	-53.28
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)C=NN1C	REAL250004856099	0	35	-1.0	-52.29	294.52	1.54	-50.75
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC=N2)C=NN1C	REAL250004856100	0	33	-1.0	-57.27	300.53	0.25	-57.02
CC1=CC(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)=NN1C	REAL250004856101	0	34	-1.0	-61.10	306.39	-0.39	-61.49
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=C(C)N(C)N=C3)C[C@@H]12	REAL250004856102	0	36	-1.0	-56.67	318.77	0.10	-56.57
CC1=C(S(=O)(=O)[N-]C(=O)CC2CC3(CC3)C2)C=NN1C	REAL250004856103	0	38	-1.0	-50.76	325.84	2.55	-48.21
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)C=NN1C	REAL250004856104	0	28	-1.0	-49.87	267.58	0.07	-49.80
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)C=NN1C	REAL250004856105	0	28	-1.0	-50.37	268.42	0.13	-50.24
CC1=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](C)C3)C=NN1C	REAL250004856106	0	35	-1.0	-53.76	306.39	1.76	-52.00
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)O2)C=NN1C	REAL250004856107	0	31	-1.0	-55.95	283.94	0.44	-55.51
CC1=C(S(=O)(=O)[N-]C(=O)C(F)C2CCC2)C=NN1C	REAL250004856108	0	34	-1.0	-49.03	299.22	1.14	-47.89
CC1=C(S(=O)(=O)[N-]C(=O)C23CC(C2)OC3)C=NN1C	REAL250004856109	0	33	-1.0	-49.60	289.82	-1.11	-50.71
CC1=C(S(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)C=NN1C	REAL250004856110	0	34	-1.0	-50.64	288.80	1.01	-49.63
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CCO[C@H]2C)C=NN1C	REAL250004856111	0	35	-1.0	-53.05	297.84	-0.99	-54.04
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C(F)F)C=NN1C	REAL250004856112	0	31	-1.0	-49.41	283.10	0.86	-48.55
CC1=C(S(=O)(=O)[N-]C(=O)C2(C#N)CC(=O)C2)C=NN1C	REAL250004856113	0	31	-1.0	-42.54	294.41	-0.38	-42.92
CC1=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)C#N)C=NN1C	REAL250004856114	0	37	-1.0	-51.77	321.57	1.17	-50.60
CC1=C(S(=O)(=O)[N-]C(=O)CC2CCC(=O)C2)C=NN1C	REAL250004856115	0	36	-1.0	-52.54	312.07	0.83	-51.71
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)C=CCCC2)C=NN1C	REAL250004856116	0	38	-1.0	-51.35	315.85	2.00	-49.35
CC1=C(S(=O)(=O)[N-]C(=O)C2(C3CCC3)CC2)C=NN1C	REAL250004856117	0	38	-1.0	-53.84	317.94	2.41	-51.43
CC1=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)F)C=NN1C	REAL250004856118	0	36	-1.0	-49.93	311.09	1.19	-48.74
CC1=C(S(=O)(=O)[N-]C(=O)CN2C=NC=N2)C=NN1C	REAL250004856119	0	30	-1.0	-54.90	281.99	0.94	-53.96
C#CCOCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004856120	0	30	-1.0	-54.31	285.92	-0.02	-54.33
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004856121	0	30	-1.0	-53.10	278.93	1.05	-52.05
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)C=NN1C	REAL250004856122	0	29	-1.0	-50.04	270.88	-4.50	-54.54
CC1=C(S(=O)(=O)[N-]C(=O)C2C3C4CC2CC43)C=NN1C	REAL250004856123	0	36	-1.0	-53.29	303.12	2.04	-51.25
CC1=C(S(=O)(=O)[N-]C(=O)C=CC2CCC2)C=NN1C	REAL250004856124	0	35	-1.0	-51.99	309.81	1.83	-50.16
CC1=CC(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)=CN1C	REAL250004856125	0	35	-1.0	-61.26	311.55	1.47	-59.79
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)O1	REAL250004856126	0	30	-1.0	-51.32	282.32	-3.17	-54.49
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCOCC2)=C1	REAL250004856127	0	32	-1.0	-43.12	293.98	-0.42	-43.54
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2)=C1	REAL250004856128	0	27	-1.0	-43.90	273.37	0.06	-43.84
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CC=CO2)=C1	REAL250004856129	0	25	-1.0	-46.21	260.82	-0.26	-46.47
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC2)=C1	REAL250004856130	0	25	-1.0	-43.42	251.28	0.24	-43.18
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2)=C1	REAL250004856131	0	28	-1.0	-46.57	278.41	1.85	-44.72
CC(C)CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856132	0	30	-1.0	-41.60	278.99	0.82	-40.78
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCCCC2)=C1	REAL250004856133	0	34	-1.0	-43.23	302.93	2.00	-41.23
CCCCCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856134	0	33	-1.0	-41.86	305.26	1.78	-40.08
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CSC=C2)=C1	REAL250004856135	0	25	-1.0	-45.65	269.57	0.70	-44.95
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)C=CO1	REAL250004856136	0	28	-1.0	-45.42	279.14	0.54	-44.88
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2C=CCC2)=C1	REAL250004856137	0	32	-1.0	-43.73	296.13	1.99	-41.74
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=COC=C2)=C1	REAL250004856138	0	25	-1.0	-46.62	261.13	-0.27	-46.89
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCC2)=C1	REAL250004856139	0	28	-1.0	-43.34	267.50	0.74	-42.60
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCCC2)=C1	REAL250004856140	0	31	-1.0	-43.20	283.83	1.33	-41.87
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CC=CS2)=C1	REAL250004856141	0	25	-1.0	-44.92	269.59	0.77	-44.15
CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856142	0	33	-1.0	-40.56	293.96	1.34	-39.22
CCOCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856143	0	28	-1.0	-44.58	275.33	-0.20	-44.78
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856144	0	28	-1.0	-43.97	270.45	0.76	-43.21
CC(C)CCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856145	0	33	-1.0	-42.08	301.32	1.52	-40.56
CN1C=C(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)C=N1	REAL250004856146	0	28	-1.0	-45.67	282.82	-0.48	-46.15
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC=CCC2)=C1	REAL250004856147	0	32	-1.0	-42.74	294.77	1.89	-40.85
N#CCSCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856148	0	26	-1.0	-45.54	284.64	0.52	-45.02
CN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856149	0	29	-1.0	-47.03	282.47	1.69	-45.34
COC(=O)NCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856150	0	29	-1.0	-39.11	290.27	-3.45	-42.56
CSC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856151	0	28	-1.0	-44.16	282.29	0.45	-43.71
CCSCCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856152	0	31	-1.0	-40.28	306.96	1.57	-38.71
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2COCCO2)=C1	REAL250004856153	0	30	-1.0	-43.89	285.90	-1.16	-45.05
COCCCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856154	0	31	-1.0	-43.63	295.93	-0.71	-44.34
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856155	0	31	-1.0	-45.21	295.58	0.49	-44.72
CCOCCCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856156	0	34	-1.0	-43.60	317.78	0.26	-43.34
CC(C)OCCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856157	0	34	-1.0	-40.66	316.55	0.24	-40.42
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856158	0	29	-1.0	-51.06	283.75	0.31	-50.75
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)COCC2CC2)=C1	REAL250004856159	0	32	-1.0	-45.03	307.01	1.38	-43.65
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2CCCC2)=C1	REAL250004856160	0	34	-1.0	-42.68	303.97	2.09	-40.59
CC1CC1C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856161	0	28	-1.0	-44.00	272.67	0.90	-43.10
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856162	0	33	-1.0	-41.70	295.29	2.02	-39.68
CCCCCCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856163	0	36	-1.0	-41.80	326.76	2.56	-39.24
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856164	0	31	-1.0	-49.38	301.55	-2.22	-51.60
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2CCCO2)=C1	REAL250004856165	0	32	-1.0	-47.72	296.87	0.53	-47.19
CCOC1CC1C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856166	0	32	-1.0	-42.02	306.82	0.14	-41.88
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856167	0	31	-1.0	-41.31	299.98	-2.03	-43.34
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)O1	REAL250004856168	0	28	-1.0	-46.78	282.72	0.56	-46.22
C=CCSCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856169	0	29	-1.0	-43.17	298.10	1.34	-41.83
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)OC=C1	REAL250004856170	0	28	-1.0	-46.61	278.73	0.42	-46.19
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856171	0	31	-1.0	-51.23	297.01	-0.53	-51.76
CC(C)SCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856172	0	31	-1.0	-43.54	303.56	1.41	-42.13
CSCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856173	0	25	-1.0	-43.18	263.82	-0.12	-43.30
CCC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856174	0	30	-1.0	-42.55	279.44	0.75	-41.80
CSCCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856175	0	28	-1.0	-40.01	285.49	0.69	-39.32
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856176	0	30	-1.0	-42.78	281.20	0.65	-42.13
CC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856177	0	27	-1.0	-42.19	261.31	0.11	-42.08
CCCCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856178	0	30	-1.0	-41.99	283.76	1.00	-40.99
CCCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856179	0	27	-1.0	-41.96	262.25	0.22	-41.74
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2CC2)=C1	REAL250004856180	0	28	-1.0	-42.52	271.71	0.99	-41.53
CCCSCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856181	0	31	-1.0	-43.03	306.79	1.57	-41.46
CC(=CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1)C1CC1	REAL250004856182	0	32	-1.0	-43.83	298.36	2.20	-41.63
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C=C2CCCC2)=C1	REAL250004856183	0	32	-1.0	-45.40	296.20	2.05	-43.35
COC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856184	0	28	-1.0	-44.89	273.72	-0.46	-45.35
CCOC(CC)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856185	0	34	-1.0	-45.16	316.64	1.33	-43.83
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856186	0	34	-1.0	-43.53	313.29	2.30	-41.23
COC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856187	0	28	-1.0	-44.89	273.72	-0.46	-45.35
CC(CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1)C1CC1	REAL250004856188	0	34	-1.0	-41.63	308.65	2.27	-39.36
CC(C)OCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856189	0	31	-1.0	-44.82	295.60	0.54	-44.28
C=CCCOCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856190	0	32	-1.0	-44.22	309.64	1.16	-43.06
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CNC(=O)C2)=C1	REAL250004856191	0	29	-1.0	-40.80	281.30	-2.96	-43.76
CCCOCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856192	0	31	-1.0	-44.43	296.84	0.60	-43.83
COCCCCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856193	0	34	-1.0	-41.66	317.43	0.07	-41.59
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856194	0	31	-1.0	-43.75	294.87	0.38	-43.37
CN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856195	0	28	-1.0	-41.82	277.33	-0.00	-41.82
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856196	0	33	-1.0	-43.54	295.41	1.14	-42.40
COC(C)CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856197	0	31	-1.0	-43.77	293.58	0.07	-43.70
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856198	0	36	-1.0	-41.61	318.72	2.24	-39.37
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCCOC2)=C1	REAL250004856199	0	32	-1.0	-41.31	293.93	-0.40	-41.71
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CSC=N2)=C1	REAL250004856200	0	24	-1.0	-48.39	264.11	-1.35	-49.74
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856201	0	31	-1.0	-44.92	291.80	1.63	-43.29
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)N=CO1	REAL250004856202	0	27	-1.0	-47.42	273.67	-2.93	-50.35
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)CCCC1	REAL250004856203	0	34	-1.0	-44.20	303.16	1.84	-42.36
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=COC=N2)=C1	REAL250004856204	0	24	-1.0	-47.25	255.66	-3.75	-51.00
COCC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856205	0	31	-1.0	-40.50	294.14	-0.79	-41.29
C=CCOCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856206	0	29	-1.0	-44.70	288.24	0.37	-44.33
CCCCOCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856207	0	34	-1.0	-44.31	318.34	1.38	-42.93
CSCC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856208	0	31	-1.0	-40.44	303.91	1.25	-39.19
C=CCCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856209	0	28	-1.0	-41.60	275.07	0.78	-40.82
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCC2CC2)=C1	REAL250004856210	0	31	-1.0	-41.98	293.88	1.78	-40.20
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856211	0	33	-1.0	-41.93	295.32	1.31	-40.62
CC(C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1)C(C)(C)C	REAL250004856212	0	36	-1.0	-41.19	307.24	1.67	-39.52
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856213	0	31	-1.0	-45.98	287.21	-0.02	-46.00
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856214	0	33	-1.0	-42.81	300.94	1.51	-41.30
CC(C)(C)CCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856215	0	36	-1.0	-42.29	317.49	1.91	-40.38
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC=CC2)=C1	REAL250004856216	0	29	-1.0	-42.75	276.31	1.23	-41.52
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2CCOC2)=C1	REAL250004856217	0	32	-1.0	-42.33	294.97	-0.50	-42.83
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2CCC2)=C1	REAL250004856218	0	31	-1.0	-42.64	288.67	1.52	-41.12
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856219	0	36	-1.0	-40.70	308.18	1.82	-38.88
CCC=CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856220	0	28	-1.0	-44.02	275.47	0.81	-43.21
CCC1(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)CC1	REAL250004856221	0	31	-1.0	-44.76	293.81	1.43	-43.33
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCC2CCC2)=C1	REAL250004856222	0	34	-1.0	-42.13	310.50	2.30	-39.83
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=COCC2)=C1	REAL250004856223	0	27	-1.0	-44.39	268.53	-0.68	-45.07
CC(C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1)C1CC1	REAL250004856224	0	31	-1.0	-43.08	290.63	1.55	-41.53
CCC1(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)CCC1	REAL250004856225	0	34	-1.0	-44.87	304.51	1.75	-43.12
CCOCCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856226	0	31	-1.0	-40.38	296.28	-0.51	-40.89
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)CCC1	REAL250004856227	0	31	-1.0	-44.10	286.15	1.25	-42.85
C=CCCCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856228	0	31	-1.0	-41.93	296.55	1.56	-40.37
CCCC1(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)CC1	REAL250004856229	0	34	-1.0	-45.18	315.17	2.19	-42.99
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CCCC2)=C1	REAL250004856230	0	29	-1.0	-45.68	278.81	1.34	-44.34
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)=C1	REAL250004856231	0	29	-1.0	-50.96	287.59	1.35	-49.61
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C=C2CCC2)=C1	REAL250004856232	0	29	-1.0	-45.52	279.94	1.45	-44.07
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)CCCO1	REAL250004856233	0	32	-1.0	-45.57	295.47	-0.39	-45.96
CCC1(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)COC1	REAL250004856234	0	32	-1.0	-44.41	295.96	-0.63	-45.04
COCC(C)CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856235	0	34	-1.0	-42.90	311.93	-0.07	-42.97
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856236	0	34	-1.0	-43.43	304.93	2.09	-41.34
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856237	0	28	-1.0	-45.17	271.22	0.81	-44.36
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC23CCC3)=C1	REAL250004856238	0	32	-1.0	-44.39	298.60	2.17	-42.22
CCC(CC)CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856239	0	36	-1.0	-42.28	311.36	2.00	-40.28
CCC(=CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1)CC	REAL250004856240	0	34	-1.0	-43.35	310.55	2.25	-41.10
CC(C)C1(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)CC1	REAL250004856241	0	34	-1.0	-44.68	305.04	1.91	-42.77
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCSC2)=C1	REAL250004856242	0	29	-1.0	-39.04	283.61	1.06	-37.98
CC1CC(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)C1	REAL250004856243	0	31	-1.0	-43.18	287.24	1.34	-41.84
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)CC1	REAL250004856244	0	28	-1.0	-43.96	271.00	0.90	-43.06
CSC=CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856245	0	26	-1.0	-43.15	276.42	0.36	-42.79
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856246	0	31	-1.0	-43.25	287.89	1.44	-41.81
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856247	0	34	-1.0	-40.99	312.78	-0.15	-41.14
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2=CC=CO2)=C1	REAL250004856248	0	28	-1.0	-44.51	281.52	0.57	-43.94
CSC(C)CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856249	0	31	-1.0	-44.08	301.32	1.27	-42.81
CCC(SC)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856250	0	31	-1.0	-44.78	302.11	1.11	-43.67
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCCCO2)=C1	REAL250004856251	0	32	-1.0	-46.06	295.00	0.83	-45.23
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)CCC1	REAL250004856252	0	32	-1.0	-45.49	295.76	2.04	-43.45
CCC(C)OCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856253	0	34	-1.0	-45.12	316.37	1.34	-43.78
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856254	0	31	-1.0	-43.23	287.90	1.44	-41.79
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)COC1	REAL250004856255	0	29	-1.0	-40.27	277.94	-1.43	-41.70
CC1CCCC1C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856256	0	34	-1.0	-43.57	299.86	1.84	-41.73
CC(C)(C)OCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856257	0	34	-1.0	-45.29	309.63	0.93	-44.36
C#CCCCCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856258	0	32	-1.0	-42.06	311.04	2.30	-39.76
COCC1(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)CC1	REAL250004856259	0	32	-1.0	-46.72	301.81	0.67	-46.05
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)OC=N1	REAL250004856260	0	27	-1.0	-43.84	273.50	-2.94	-46.78
C#CCOCCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856261	0	30	-1.0	-41.25	302.06	0.04	-41.21
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)C1	REAL250004856262	0	34	-1.0	-43.28	304.79	1.94	-41.34
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2)=C1	REAL250004856263	0	26	-1.0	-39.46	268.30	-0.14	-39.60
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856264	0	36	-1.0	-44.15	311.34	1.61	-42.54
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CCOCC2)=C1	REAL250004856265	0	30	-1.0	-44.58	285.47	-0.35	-44.93
CC#CCCCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856266	0	32	-1.0	-44.41	311.34	2.48	-41.93
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)CCOC1	REAL250004856267	0	32	-1.0	-40.91	294.26	-0.76	-41.67
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2C=CCCC2)=C1	REAL250004856268	0	32	-1.0	-43.30	294.40	1.90	-41.40
COC1(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)CCC1	REAL250004856269	0	32	-1.0	-43.14	296.17	-0.47	-43.61
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856270	0	28	-1.0	-40.74	279.13	-2.85	-43.59
COC(C)CCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856271	0	34	-1.0	-43.28	315.47	0.06	-43.22
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856272	0	36	-1.0	-42.38	313.51	1.94	-40.44
C#CCCCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856273	0	29	-1.0	-43.40	289.53	1.52	-41.88
CC1(CC(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)CC1	REAL250004856274	0	31	-1.0	-42.03	291.69	1.49	-40.54
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856275	0	33	-1.0	-41.76	297.22	1.49	-40.27
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856276	0	28	-1.0	-44.01	272.68	0.90	-43.11
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)=CO1	REAL250004856277	0	28	-1.0	-46.59	283.07	0.56	-46.03
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2=NNC=C2)=C1	REAL250004856278	0	28	-1.0	-49.65	279.83	-1.11	-50.76
CC1CC(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)CO1	REAL250004856279	0	32	-1.0	-40.55	295.70	-0.46	-41.01
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856280	0	30	-1.0	-40.43	283.26	0.85	-39.58
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2=COC=C2)=C1	REAL250004856281	0	28	-1.0	-43.93	281.51	0.39	-43.54
COC(C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1)C(C)C	REAL250004856282	0	34	-1.0	-43.26	310.16	1.53	-41.73
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(F)CCCC2)=C1	REAL250004856283	0	31	-1.0	-42.28	291.23	1.35	-40.93
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856284	0	28	-1.0	-43.99	272.65	0.91	-43.08
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856285	0	32	-1.0	-50.62	306.84	0.91	-49.71
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CC=NC=N2)=C1	REAL250004856286	0	26	-1.0	-43.93	269.24	-0.25	-44.18
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCC(F)C2)=C1	REAL250004856287	0	31	-1.0	-42.96	290.32	1.40	-41.56
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(F)CCC2)=C1	REAL250004856288	0	28	-1.0	-42.14	273.97	0.77	-41.37
CCCCC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856289	0	36	-1.0	-42.61	322.45	2.29	-40.32
CN1N=NC=C1C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856290	0	27	-1.0	-38.57	272.36	-1.41	-39.98
COC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856291	0	34	-1.0	-44.91	303.32	0.73	-44.18
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=NC=CS2)=C1	REAL250004856292	0	24	-1.0	-44.93	264.84	-1.22	-46.15
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856293	0	31	-1.0	-35.28	293.24	0.96	-34.32
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856294	0	34	-1.0	-46.42	305.66	0.58	-45.84
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCC(F)F)=C1	REAL250004856295	0	27	-1.0	-41.35	274.93	0.49	-40.86
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856296	0	31	-1.0	-45.25	292.19	1.51	-43.74
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2OCCO2)=C1	REAL250004856297	0	30	-1.0	-44.88	287.90	-1.04	-45.92
COC(C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1)C1CC1	REAL250004856298	0	32	-1.0	-44.06	303.07	1.28	-42.78
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C[C@H]2CCOC2)=C1	REAL250004856299	0	32	-1.0	-42.40	294.98	-0.49	-42.89
CSC1(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)CC1	REAL250004856300	0	29	-1.0	-42.42	295.18	1.41	-41.01
CCC(C)CCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856301	0	36	-1.0	-42.05	319.55	2.17	-39.88
CC1(C)CC(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)C1	REAL250004856302	0	34	-1.0	-43.25	302.46	1.67	-41.58
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)COC(F)F)=C1	REAL250004856303	0	25	-1.0	-42.89	265.09	-0.81	-43.70
CN1N=CC(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)=N1	REAL250004856304	0	27	-1.0	-45.06	277.16	-2.12	-47.18
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856305	0	31	-1.0	-43.98	294.04	1.67	-42.31
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC2(F)F)=C1	REAL250004856306	0	25	-1.0	-42.00	264.27	0.39	-41.61
CC(C)CCCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856307	0	36	-1.0	-42.01	322.82	2.29	-39.72
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=NSC=C2)=C1	REAL250004856308	0	24	-1.0	-46.78	263.39	-0.81	-47.59
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856309	0	30	-1.0	-47.06	301.36	1.03	-46.03
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856310	0	31	-1.0	-43.66	291.77	1.53	-42.13
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856311	0	31	-1.0	-42.59	289.96	1.04	-41.55
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)CSC2CC2)=C1	REAL250004856312	0	29	-1.0	-43.24	295.87	1.60	-41.64
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)=C1	REAL250004856313	0	32	-1.0	-44.30	304.85	2.48	-41.82
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856314	0	34	-1.0	-43.11	310.35	1.74	-41.37
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856315	0	31	-1.0	-43.18	288.58	1.68	-41.50
N#CCCCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856316	0	28	-1.0	-45.80	283.10	0.74	-45.06
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2(C#N)CC2)=C1	REAL250004856317	0	29	-1.0	-50.41	288.75	1.08	-49.33
CCCC(OC)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856318	0	34	-1.0	-44.97	311.87	0.99	-43.98
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)=N1	REAL250004856319	0	28	-1.0	-52.67	282.27	-0.50	-53.17
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856320	0	34	-1.0	-43.80	315.57	2.45	-41.35
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CN=CS2)=C1	REAL250004856321	0	24	-1.0	-43.37	264.55	-1.09	-44.46
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCCC2CC2)=C1	REAL250004856322	0	34	-1.0	-42.10	315.37	2.56	-39.54
CC1CC1CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856323	0	31	-1.0	-42.56	293.07	1.66	-40.90
CN1C=C(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)N=N1	REAL250004856324	0	27	-1.0	-47.79	277.78	-1.98	-49.77
CN1C=NC=C1C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856325	0	28	-1.0	-45.49	277.52	1.36	-44.13
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856326	0	32	-1.0	-41.91	304.65	1.73	-40.18
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(F)CCOC2)=C1	REAL250004856327	0	29	-1.0	-40.96	280.97	-1.24	-42.20
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(CCF)CC2)=C1	REAL250004856328	0	31	-1.0	-42.30	300.27	1.56	-40.74
CC(C)(C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1)C1CC1	REAL250004856329	0	34	-1.0	-43.94	304.73	1.90	-42.04
CC(C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1)C1CCC1	REAL250004856330	0	34	-1.0	-43.31	307.94	2.05	-41.26
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])=C1	REAL250004856331	0	27	-1.0	-38.68	280.23	0.59	-38.09
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC23CC3)=C1	REAL250004856332	0	29	-1.0	-44.43	283.72	1.70	-42.73
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(F)=C2CCC2)=C1	REAL250004856333	0	29	-1.0	-43.81	286.25	1.53	-42.28
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)CC1F	REAL250004856334	0	28	-1.0	-39.94	277.21	0.98	-38.96
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856335	0	34	-1.0	-42.31	306.39	1.59	-40.72
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(F)CC2)=C1	REAL250004856336	0	25	-1.0	-41.81	257.94	0.28	-41.53
COC1(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)CC1	REAL250004856337	0	29	-1.0	-42.52	281.60	-0.59	-43.11
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCC(=O)C2)=C1	REAL250004856338	0	30	-1.0	-40.72	287.78	0.44	-40.28
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(CF)CCC2)=C1	REAL250004856339	0	31	-1.0	-39.64	291.29	1.35	-38.29
N#CCCCCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856340	0	31	-1.0	-43.14	304.61	1.52	-41.62
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(CF)CC2)=C1	REAL250004856341	0	28	-1.0	-40.19	275.72	0.99	-39.20
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC3)=C1	REAL250004856342	0	30	-1.0	-41.92	287.58	-0.53	-42.45
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856343	0	36	-1.0	-43.70	316.92	1.90	-41.80
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC3CC3C2)=C1	REAL250004856344	0	32	-1.0	-42.78	293.19	1.99	-40.79
CC1(C)CCC1C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856345	0	34	-1.0	-42.92	303.25	1.83	-41.09
CCCC=CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856346	0	31	-1.0	-43.89	296.97	1.59	-42.30
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856347	0	28	-1.0	-46.57	279.98	0.43	-46.14
COCC(OC)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856348	0	32	-1.0	-42.60	307.71	-1.17	-43.77
COC1CC(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)C1	REAL250004856349	0	32	-1.0	-42.83	300.89	-0.29	-43.12
CC(CF)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856350	0	27	-1.0	-38.05	267.31	0.23	-37.82
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2COC(=O)N2)=C1	REAL250004856351	0	27	-1.0	-42.35	273.15	-3.96	-46.31
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3COC[C@@H]32)=C1	REAL250004856352	0	30	-1.0	-43.34	286.93	-0.38	-43.72
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)=C1	REAL250004856353	0	32	-1.0	-43.19	295.19	2.07	-41.12
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)=C1	REAL250004856354	0	32	-1.0	-43.06	299.86	2.13	-40.93
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856355	0	27	-1.0	-40.90	274.89	-0.20	-41.10
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)O2)=C1	REAL250004856356	0	28	-1.0	-44.52	279.08	0.72	-43.80
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856357	0	34	-1.0	-46.36	309.06	0.91	-45.45
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CC=CN=N2)=C1	REAL250004856358	0	26	-1.0	-47.84	269.28	-1.15	-48.99
COCC=CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856359	0	29	-1.0	-44.89	287.74	-0.91	-45.80
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856360	0	27	-1.0	-48.43	274.13	-0.36	-48.79
CN1N=NC(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)=N1	REAL250004856361	0	26	-1.0	-46.64	272.07	-2.58	-49.22
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)=C1	REAL250004856362	0	28	-1.0	-46.28	282.69	0.44	-45.84
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)NC=N1	REAL250004856363	0	28	-1.0	-44.37	277.52	-0.20	-44.57
CCCC(CC)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856364	0	36	-1.0	-42.13	317.08	2.76	-39.37
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856365	0	34	-1.0	-40.09	302.61	1.74	-38.35
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)COC2CC2)=C1	REAL250004856366	0	29	-1.0	-45.39	285.70	0.58	-44.81
CC1COC(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)C1	REAL250004856367	0	32	-1.0	-46.32	297.58	0.65	-45.67
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)=C1	REAL250004856368	0	32	-1.0	-43.92	295.46	2.44	-41.48
C#CCSCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856369	0	27	-1.0	-44.46	291.07	1.30	-43.16
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=NC=CC=N2)=C1	REAL250004856370	0	26	-1.0	-52.58	269.87	-0.86	-53.44
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2=CON=C2)=C1	REAL250004856371	0	27	-1.0	-42.24	275.75	-0.16	-42.40
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)=C1	REAL250004856372	0	32	-1.0	-45.59	296.73	2.01	-43.58
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)C=CCC1	REAL250004856373	0	32	-1.0	-43.85	296.20	1.76	-42.09
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856374	0	34	-1.0	-41.13	310.64	2.01	-39.12
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CC=C(F)O2)=C1	REAL250004856375	0	25	-1.0	-40.76	267.26	-0.14	-40.90
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)CC=CC1	REAL250004856376	0	32	-1.0	-43.18	295.76	1.76	-41.42
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856377	0	31	-1.0	-43.65	300.37	-2.23	-45.88
CC1(CCC(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)CC1	REAL250004856378	0	34	-1.0	-42.18	310.20	2.15	-40.03
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCC2F)=C1	REAL250004856379	0	28	-1.0	-47.03	271.93	0.85	-46.18
COC1(CC(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)CC1	REAL250004856380	0	32	-1.0	-44.74	302.25	-0.25	-44.99
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)=C1	REAL250004856381	0	28	-1.0	-44.23	279.25	1.04	-43.19
CC(C)(CF)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856382	0	30	-1.0	-38.29	286.21	0.73	-37.56
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC=CCO2)=C1	REAL250004856383	0	30	-1.0	-45.57	286.85	0.71	-44.86
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2CC(F)C2)=C1	REAL250004856384	0	31	-1.0	-44.87	295.28	1.61	-43.26
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250004856385	0	34	-1.0	-42.11	318.17	2.23	-39.88
CCC1CC1C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862461	0	35	-1.0	-54.44	294.49	2.90	-51.54
COCC1(S(=O)(=O)[N-]C(=O)C(C)C(C)(F)F)CC1	REAL250004862462	0	34	-1.0	-59.12	291.31	2.03	-57.09
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862463	0	34	-1.0	-40.09	299.75	0.87	-39.22
COCC1(S(=O)(=O)[N-]C(=O)CCCC#N)CC1	REAL250004862464	0	32	-1.0	-56.46	289.01	2.01	-54.45
COCC1(S(=O)(=O)[N-]C(=O)C(F)=C2CCCC2)CC1	REAL250004862465	0	36	-1.0	-54.56	308.11	3.38	-51.18
COCC1(S(=O)(=O)[N-]C(=O)CC2(C#N)CC2)CC1	REAL250004862466	0	33	-1.0	-61.07	294.65	2.31	-58.76
COCC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=CS2)CC1	REAL250004862467	0	32	-1.0	-57.16	295.37	2.67	-54.49
CCCC(OC)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862468	0	38	-1.0	-56.83	315.59	2.05	-54.78
COCC1(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2)CC1	REAL250004862469	0	32	-1.0	-64.36	288.15	0.80	-63.56
COCC1(S(=O)(=O)[N-]C(=O)C2=C(F)C=CS2)CC1	REAL250004862470	0	29	-1.0	-61.14	278.82	2.06	-59.08
COCC(C)C(C)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862471	0	41	-1.0	-53.85	330.67	1.52	-52.33
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862472	0	38	-1.0	-55.61	321.46	3.74	-51.87
COCC1(S(=O)(=O)[N-]C(=O)C2=CN=CS2)CC1	REAL250004862473	0	28	-1.0	-55.04	268.86	0.13	-54.91
COCC1(S(=O)(=O)[N-]C(=O)C(C)(OC)C2CC2)CC1	REAL250004862474	0	39	-1.0	-52.58	314.96	1.50	-51.08
COCC1(S(=O)(=O)[N-]C(=O)C2=C(C)OC(C)=N2)CC1	REAL250004862475	0	34	-1.0	-58.23	301.52	-0.92	-59.15
COCC1(S(=O)(=O)[N-]C(=O)CCCC2CC2)CC1	REAL250004862476	0	38	-1.0	-53.47	321.27	3.84	-49.63
COCC1(S(=O)(=O)[N-]C(=O)CCC2=NC=CC=N2)CC1	REAL250004862477	0	36	-1.0	-58.74	318.04	1.71	-57.03
COCC1(S(=O)(=O)[N-]C(=O)CC(C)(C)C2CC2)CC1	REAL250004862478	0	41	-1.0	-51.22	323.55	3.78	-47.44
COCC1(S(=O)(=O)[N-]C(=O)C2(F)CCCCC2)CC1	REAL250004862479	0	38	-1.0	-53.78	313.58	3.23	-50.55
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C#N)=N2)CC1	REAL250004862480	0	32	-1.0	-56.07	301.10	1.53	-54.54
COCC1(S(=O)(=O)[N-]C(=O)C2CCCSC2)CC1	REAL250004862481	0	36	-1.0	-51.51	308.65	3.01	-48.50
COCC1(S(=O)(=O)[N-]C(=O)CC2CC2C)CC1	REAL250004862482	0	35	-1.0	-54.12	298.97	2.94	-51.18
COCC1(S(=O)(=O)[N-]C(=O)C2=CN(C)N=N2)CC1	REAL250004862483	0	31	-1.0	-57.68	283.65	-0.68	-58.36
COCC1(S(=O)(=O)[N-]C(=O)C2=CN=CN2C)CC1	REAL250004862484	0	32	-1.0	-46.05	281.40	2.52	-43.53
COCC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(C)N=C2)CC1	REAL250004862485	0	37	-1.0	-54.85	323.12	2.54	-52.31
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862486	0	36	-1.0	-53.20	307.11	2.90	-50.30
COCCC(C)(C)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862487	0	41	-1.0	-56.94	331.54	1.38	-55.56
COCC1(S(=O)(=O)[N-]C(=O)C2(F)CCOC2)CC1	REAL250004862488	0	33	-1.0	-51.89	286.85	0.04	-51.85
COCC1(S(=O)(=O)[N-]C(=O)C2(CCF)CC2)CC1	REAL250004862489	0	35	-1.0	-53.64	309.82	2.26	-51.38
COCC1(S(=O)(=O)[N-]C(=O)C(C)(C)C2CC2)CC1	REAL250004862490	0	38	-1.0	-55.38	306.80	3.05	-52.33
COCC1(S(=O)(=O)[N-]C(=O)CC2(C)CCCC2)CC1	REAL250004862491	0	41	-1.0	-52.79	324.36	3.75	-49.04
COCC1(S(=O)(=O)[N-]C(=O)CCCCCC#N)CC1	REAL250004862492	0	38	-1.0	-58.21	332.00	3.57	-54.64
CCOC1CC(C(=O)[N-]S(=O)(=O)C2(COC)CC2)C1	REAL250004862493	0	39	-1.0	-53.93	328.59	1.98	-51.95
COCC1(S(=O)(=O)[N-]C(=O)C2=CCC(C)CC2)CC1	REAL250004862494	0	39	-1.0	-57.32	315.48	3.84	-53.48
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)N=N2)CC1	REAL250004862495	0	33	-1.0	-58.22	296.82	0.74	-57.48
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)CC1	REAL250004862496	0	37	-1.0	-59.18	304.92	1.16	-58.02
COCC1(S(=O)(=O)[N-]C(=O)CCCCC(C)C)CC1	REAL250004862497	0	43	-1.0	-52.91	350.22	4.34	-48.57
COCC1(S(=O)(=O)[N-]C(=O)C2(C)CCCCO2)CC1	REAL250004862498	0	39	-1.0	-53.54	314.32	1.63	-51.91
COCC1(S(=O)(=O)[N-]C(=O)C(C)C2CCC2)CC1	REAL250004862499	0	38	-1.0	-54.69	313.85	3.34	-51.35
CCC(CC(F)F)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862500	0	37	-1.0	-48.59	311.79	2.88	-45.71
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862501	0	41	-1.0	-57.70	332.35	2.73	-54.97
COCC1(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2C)CC1	REAL250004862502	0	35	-1.0	-64.19	306.61	1.43	-62.76
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862503	0	43	-1.0	-54.38	338.08	3.88	-50.50
COCC1(S(=O)(=O)[N-]C(=O)C2=C(C)C=NN2C)CC1	REAL250004862504	0	35	-1.0	-43.93	301.40	1.94	-41.99
COCC(C)(C)CC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862505	0	41	-1.0	-51.91	331.46	1.73	-50.18
COCC1(S(=O)(=O)[N-]C(=O)C2CCC(F)CC2)CC1	REAL250004862506	0	38	-1.0	-51.61	311.75	3.24	-48.37
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)C2(COC)CC2)=N1	REAL250004862507	0	37	-1.0	-60.65	322.39	2.64	-58.01
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C(C)=N2)CC1	REAL250004862508	0	37	-1.0	-61.74	318.78	2.39	-59.35
COCC1(S(=O)(=O)[N-]C(=O)CC2CC(F)(F)C2)CC1	REAL250004862509	0	35	-1.0	-51.97	307.82	2.96	-49.01
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])CC1	REAL250004862510	0	31	-1.0	-48.83	286.12	1.88	-46.95
COCC1(S(=O)(=O)[N-]C(=O)C2CC3C=CC2C3)CC1	REAL250004862511	0	37	-1.0	-55.43	305.15	3.48	-51.95
COCC1(S(=O)(=O)[N-]C(=O)C(CC(C)C)OC)CC1	REAL250004862512	0	41	-1.0	-54.68	327.76	2.58	-52.10
COCC1(S(=O)(=O)[N-]C(=O)C2CCC3CC3C2)CC1	REAL250004862513	0	39	-1.0	-54.64	313.06	3.84	-50.80
COCC1(S(=O)(=O)[N-]C(=O)C2CC23CC3)CC1	REAL250004862514	0	33	-1.0	-55.81	289.63	2.98	-52.83
COCC1(S(=O)(=O)[N-]C(=O)C2(C)CC2(F)F)CC1	REAL250004862515	0	32	-1.0	-53.90	281.33	2.28	-51.62
COCC1(S(=O)(=O)[N-]C(=O)C(F)=C2CCC2)CC1	REAL250004862516	0	33	-1.0	-54.81	292.13	2.80	-52.01
COCC1(S(=O)(=O)[N-]C(=O)C2CCCCC2C)CC1	REAL250004862517	0	41	-1.0	-52.76	318.50	3.60	-49.16
COCC1(S(=O)(=O)[N-]C(=O)C2CCCC(F)C2)CC1	REAL250004862518	0	38	-1.0	-54.95	311.73	3.24	-51.71
COCC1(S(=O)(=O)[N-]C(=O)C2(C)CC2(F)Cl)CC1	REAL250004862519	0	32	-1.0	-53.05	290.78	2.62	-50.43
COCC1(S(=O)(=O)[N-]C(=O)C2(C)CC2F)CC1	REAL250004862520	0	32	-1.0	-59.11	275.14	2.21	-56.90
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862521	0	38	-1.0	-52.90	310.19	2.79	-50.11
COCC1(S(=O)(=O)[N-]C(=O)C2CC3(CCC3)C2)CC1	REAL250004862522	0	39	-1.0	-55.32	322.25	3.88	-51.44
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2(COC)CC2)=N1	REAL250004862523	0	35	-1.0	-64.59	309.46	1.66	-62.93
COCC1(S(=O)(=O)[N-]C(=O)C2(F)CC2)CC1	REAL250004862524	0	29	-1.0	-52.48	263.87	1.56	-50.92
COCC1(S(=O)(=O)[N-]C(=O)C=CC2CCCC2)CC1	REAL250004862525	0	39	-1.0	-56.36	325.57	4.01	-52.35
COCC1(S(=O)(=O)[N-]C(=O)C2(OC)CC2)CC1	REAL250004862526	0	33	-1.0	-51.10	286.70	0.34	-50.76
COCC1(S(=O)(=O)[N-]C(=O)C2CCC(=O)C2)CC1	REAL250004862527	0	34	-1.0	-50.65	291.23	1.61	-49.04
COCC1(CC(=O)[N-]S(=O)(=O)C2(COC)CC2)CC1	REAL250004862528	0	39	-1.0	-53.68	330.47	1.78	-51.90
COCC1(S(=O)(=O)[N-]C(=O)CC2=NN(C)C=C2)CC1	REAL250004862529	0	35	-1.0	-63.31	308.70	1.48	-61.83
COCC1(S(=O)(=O)[N-]C(=O)C2(CF)CCC2)CC1	REAL250004862530	0	35	-1.0	-55.56	299.29	2.71	-52.85
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(OC)O2)CC1	REAL250004862531	0	33	-1.0	-55.17	299.69	1.51	-53.66
COCC1(S(=O)(=O)[N-]C(=O)CCCCC#N)CC1	REAL250004862532	0	35	-1.0	-53.15	310.51	2.79	-50.36
COCC1(S(=O)(=O)[N-]C(=O)C2(CF)CC2)CC1	REAL250004862533	0	32	-1.0	-50.88	275.15	2.20	-48.68
COCC1(S(=O)(=O)[N-]C(=O)C(C)=CC2=CC=CO2)CC1	REAL250004862534	0	36	-1.0	-57.23	308.20	3.32	-53.91
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H](C)CC2)CC1	REAL250004862535	0	41	-1.0	-55.00	326.23	3.77	-51.23
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2CCC2)CC1	REAL250004862536	0	39	-1.0	-56.62	326.89	4.26	-52.36
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]3C=C[C@H]2CC3)CC1	REAL250004862537	0	40	-1.0	-55.23	320.06	3.99	-51.24
COCC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC3)CC1	REAL250004862538	0	34	-1.0	-52.81	293.41	0.77	-52.04
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862539	0	40	-1.0	-55.22	319.36	3.07	-52.15
COCC1(S(=O)(=O)[N-]C(=O)C=C(C)C(C)(C)C)CC1	REAL250004862540	0	41	-1.0	-55.78	330.25	3.64	-52.14
COCC1(S(=O)(=O)[N-]C(=O)C2CC3CC3C2)CC1	REAL250004862541	0	36	-1.0	-54.90	300.96	3.36	-51.54
COCC1(S(=O)(=O)[N-]C(=O)C=C(C)C2=CC=CO2)CC1	REAL250004862542	0	36	-1.0	-55.27	316.16	3.06	-52.21
COCC1(S(=O)(=O)[N-]C(=O)C2CCCC3CC32)CC1	REAL250004862543	0	39	-1.0	-56.16	311.91	3.73	-52.43
COCC1(S(=O)(=O)[N-]C(=O)CCC2CC2(F)F)CC1	REAL250004862544	0	35	-1.0	-54.29	311.81	3.20	-51.09
COCC1(S(=O)(=O)[N-]C(=O)CC2=C(C)C=CO2)CC1	REAL250004862545	0	35	-1.0	-56.13	307.97	2.49	-53.64
COCC1(S(=O)(=O)[N-]C(=O)C2=CN=C3CCCN23)CC1	REAL250004862546	0	36	-1.0	-51.82	312.05	2.62	-49.20
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862547	0	40	-1.0	-52.74	332.34	3.49	-49.25
COCC1(S(=O)(=O)[N-]C(=O)C2CCC2(C)C)CC1	REAL250004862548	0	38	-1.0	-55.11	311.45	2.99	-52.12
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862549	0	39	-1.0	-59.02	311.68	2.83	-56.19
COCC1(S(=O)(=O)[N-]C(=O)C2(C(C)(F)F)CC2)CC1	REAL250004862550	0	35	-1.0	-51.55	314.10	2.21	-49.34
COCC1(S(=O)(=O)[N-]C(=O)COCC(F)F)CC1	REAL250004862551	0	32	-1.0	-61.73	294.25	1.25	-60.48
CCCC=CC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862552	0	35	-1.0	-55.75	302.84	2.89	-52.86
COCC1(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2F)CC1	REAL250004862553	0	31	-1.0	-64.22	284.70	1.30	-62.92
COCC1(S(=O)(=O)[N-]C(=O)C2=COC=C2C)CC1	REAL250004862554	0	32	-1.0	-58.13	283.67	1.60	-56.53
COCC(OC)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862555	0	36	-1.0	-54.72	307.93	0.06	-54.66
CCCC(OCC)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862556	0	41	-1.0	-56.16	344.11	3.25	-52.91
COCC1(S(=O)(=O)[N-]C(=O)C2CC(OC)C2)CC1	REAL250004862557	0	36	-1.0	-54.11	306.74	1.01	-53.10
CCOC(C(=O)[N-]S(=O)(=O)C1(COC)CC1)C1CC1	REAL250004862558	0	39	-1.0	-56.16	330.80	3.40	-52.76
COCC1(S(=O)(=O)[N-]C(=O)C(C)CF)CC1	REAL250004862559	0	31	-1.0	-48.25	273.19	1.51	-46.74
COCC1(S(=O)(=O)[N-]C(=O)C2=CN(C3CC3)N=C2)CC1	REAL250004862560	0	36	-1.0	-57.15	315.85	2.27	-54.88
COCC1(S(=O)(=O)[N-]C(=O)CC2=CSC=N2)CC1	REAL250004862561	0	31	-1.0	-58.35	290.18	0.87	-57.48
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2COC(=O)N2)CC1	REAL250004862562	0	31	-1.0	-52.02	279.11	-2.68	-54.70
COCC1(S(=O)(=O)[N-]C(=O)CN2C=NC=C2C)CC1	REAL250004862563	0	35	-1.0	-53.31	308.58	3.29	-50.02
COCC1(S(=O)(=O)[N-]C(=O)CN2C=[NH+]C=C2C)CC1	REAL250004862563	1	36	0.0	-47.02	312.00	3.80	-43.22
CCOC1(C(=O)[N-]S(=O)(=O)C2(COC)CC2)CCC1	REAL250004862564	0	39	-1.0	-53.69	323.93	2.11	-51.58
COCC1(S(=O)(=O)[N-]C(=O)C(OC)C2CCC2)CC1	REAL250004862565	0	39	-1.0	-56.24	323.85	2.86	-53.38
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3COC[C@@H]32)CC1	REAL250004862566	0	34	-1.0	-54.74	292.82	0.91	-53.83
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)CC1	REAL250004862567	0	36	-1.0	-54.92	301.08	3.35	-51.57
COCC1(S(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)CC1	REAL250004862568	0	36	-1.0	-54.84	305.75	3.40	-51.44
COCC1(S(=O)(=O)[N-]C(=O)CN2N=CC=C2C)CC1	REAL250004862569	0	35	-1.0	-57.15	308.65	1.63	-55.52
CCOC(C(=O)[N-]S(=O)(=O)C1(COC)CC1)C(C)C	REAL250004862570	0	41	-1.0	-56.40	339.98	3.10	-53.30
COCC1(S(=O)(=O)[N-]C(=O)[C@@H](NC=O)C(C)C)CC1	REAL250004862571	0	38	-1.0	-51.31	311.78	-0.13	-51.44
COCC1(S(=O)(=O)[N-]C(=O)C2=CON=C2C)CC1	REAL250004862572	0	31	-1.0	-51.42	278.71	0.98	-50.44
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862573	0	34	-1.0	-51.80	300.19	1.72	-50.08
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2=CC=CO2)CC1	REAL250004862574	0	36	-1.0	-55.01	319.04	3.33	-51.68
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862575	0	38	-1.0	-51.04	319.27	-0.13	-51.17
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)O2)CC1	REAL250004862576	0	32	-1.0	-55.26	284.99	1.88	-53.38
COCC1(S(=O)(=O)[N-]C(=O)C2COC(=O)N2C)CC1	REAL250004862577	0	34	-1.0	-52.06	298.81	-0.02	-52.08
COCC1(S(=O)(=O)[N-]C(=O)C23CC2CCCC3)CC1	REAL250004862578	0	39	-1.0	-57.58	315.38	3.80	-53.78
COCC1(S(=O)(=O)[N-]C(=O)C2(C(F)F)CCC2)CC1	REAL250004862579	0	35	-1.0	-58.66	305.99	2.75	-55.91
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862580	0	38	-1.0	-58.20	311.52	1.95	-56.25
COCC1(S(=O)(=O)[N-]C(=O)C2CC(C3CC3)C2)CC1	REAL250004862581	0	39	-1.0	-56.25	325.62	4.18	-52.07
COCC1(S(=O)(=O)[N-]C(=O)C2(F)CCOCC2)CC1	REAL250004862582	0	36	-1.0	-52.81	301.50	0.74	-52.07
COCC1(S(=O)(=O)[N-]C(=O)C2C(C)C2C2CC2)CC1	REAL250004862583	0	39	-1.0	-57.03	329.69	4.23	-52.80
COCC1(S(=O)(=O)[N-]C(=O)C2CCCC23CC3)CC1	REAL250004862584	0	39	-1.0	-56.62	319.20	3.70	-52.92
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862585	0	38	-1.0	-50.09	318.38	2.47	-47.62
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=CN=N2)CC1	REAL250004862586	0	30	-1.0	-57.68	275.17	0.14	-57.54
COCC1(S(=O)(=O)[N-]C(=O)C2CC(C)OC2C)CC1	REAL250004862587	0	39	-1.0	-51.72	323.39	1.59	-50.13
COCC1(S(=O)(=O)[N-]C(=O)C2CC3CC2C2CC23)CC1	REAL250004862588	0	40	-1.0	-54.69	310.03	3.70	-50.99
COCC=CC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862589	0	33	-1.0	-56.92	293.60	0.39	-56.53
COCC1(S(=O)(=O)[N-]C(=O)C2=COC(C#N)=C2)CC1	REAL250004862590	0	30	-1.0	-50.34	285.49	1.48	-48.86
COCC1(S(=O)(=O)[N-]C(=O)C2=NOC=C2C)CC1	REAL250004862591	0	31	-1.0	-59.20	280.01	0.92	-58.28
COCC1(S(=O)(=O)[N-]C(=O)C2CC2C2CC2C)CC1	REAL250004862592	0	39	-1.0	-56.41	329.54	4.36	-52.05
COCC1(S(=O)(=O)[N-]C(=O)C2=NN(C)N=N2)CC1	REAL250004862593	0	30	-1.0	-57.55	277.96	-1.28	-58.83
COCC1(S(=O)(=O)[N-]C(=O)CC2=CN=C(C)O2)CC1	REAL250004862594	0	34	-1.0	-56.45	304.08	-0.69	-57.14
COCC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=CO2)CC1	REAL250004862595	0	32	-1.0	-58.16	288.60	1.73	-56.43
COCC1(S(=O)(=O)[N-]C(=O)CC2CCNC2=O)CC1	REAL250004862596	0	36	-1.0	-68.22	305.43	0.24	-67.98
COCC1(S(=O)(=O)[N-]C(=O)C2CNC(=O)N2C)CC1	REAL250004862597	0	35	-1.0	-54.71	303.98	-1.48	-56.19
COCC1(S(=O)(=O)[N-]C(=O)C2=C(C)N=CN2)CC1	REAL250004862598	0	32	-1.0	-55.27	281.66	1.08	-54.19
CCCC(CC)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862599	0	40	-1.0	-53.74	320.90	3.39	-50.35
COCC1(S(=O)(=O)[N-]C(=O)C2C3(CC3)C23CC3)CC1	REAL250004862600	0	37	-1.0	-57.53	322.11	4.48	-53.05
COCC1(S(=O)(=O)[N-]C(=O)C2CCC=CCC2)CC1	REAL250004862601	0	39	-1.0	-54.24	310.23	3.69	-50.55
COCC1(S(=O)(=O)[N-]C(=O)C2(C)CC(F)(F)C2)CC1	REAL250004862602	0	35	-1.0	-55.68	303.27	2.71	-52.97
COCC1(S(=O)(=O)[N-]C(=O)[C@]2(C)CCC(=O)N2)CC1	REAL250004862603	0	36	-1.0	-51.73	307.82	-0.77	-52.50
COCC1(S(=O)(=O)[N-]C(=O)C[C@@H]2C[C@H]2C2CC2)CC1	REAL250004862604	0	39	-1.0	-54.20	331.28	4.53	-49.67
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862605	0	38	-1.0	-50.81	308.52	2.92	-47.89
COCC1(S(=O)(=O)[N-]C(=O)COC2CC2)CC1	REAL250004862606	0	33	-1.0	-57.24	291.60	1.73	-55.51
COCC1(S(=O)(=O)[N-]C(=O)C2CC(C)CO2)CC1	REAL250004862607	0	36	-1.0	-58.51	303.27	1.84	-56.67
C=C1CCC(C(=O)[N-]S(=O)(=O)C2(COC)CC2)CC1	REAL250004862608	0	39	-1.0	-54.31	317.73	3.60	-50.71
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2C2CC2)CC1	REAL250004862609	0	36	-1.0	-42.35	310.19	2.20	-40.15
COCC1(S(=O)(=O)[N-]C(=O)C(C)C2CCCO2)CC1	REAL250004862610	0	39	-1.0	-59.93	315.00	2.35	-57.58
COCC1(S(=O)(=O)[N-]C(=O)C2(C3CC3)CCC2)CC1	REAL250004862611	0	39	-1.0	-55.37	311.35	3.87	-51.50
COCC1(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)CC1	REAL250004862612	0	36	-1.0	-54.55	296.41	3.54	-51.01
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C(=O)OC)CC1	REAL250004862613	0	35	-1.0	-60.45	312.23	2.18	-58.27
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CC[C@H]2C)CC1	REAL250004862614	0	39	-1.0	-55.33	318.96	3.66	-51.67
C#CCSCC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862615	0	31	-1.0	-55.67	296.97	2.57	-53.10
COCC1(S(=O)(=O)[N-]C(=O)C2=NC=CC=N2)CC1	REAL250004862616	0	30	-1.0	-63.85	275.76	0.43	-63.42
COCC1(S(=O)(=O)[N-]C(=O)C2C3CCC(=O)C32)CC1	REAL250004862617	0	35	-1.0	-50.91	294.65	2.22	-48.69
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862618	0	39	-1.0	-53.80	332.31	2.24	-51.56
COCC1(S(=O)(=O)[N-]C(=O)CC2=CON=C2)CC1	REAL250004862619	0	31	-1.0	-51.96	281.66	1.12	-50.84
COCC1(S(=O)(=O)[N-]C(=O)CCN2C=NN=N2)CC1	REAL250004862620	0	33	-1.0	-50.00	297.60	0.87	-49.13
COCC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)CC1	REAL250004862621	0	36	-1.0	-57.54	302.63	3.31	-54.23
COCC1(S(=O)(=O)[N-]C(=O)C=CC2=CN(C)C=N2)CC1	REAL250004862622	0	36	-1.0	-64.68	321.15	3.68	-61.00
COCC1(S(=O)(=O)[N-]C(=O)CC2CC=CCC2)CC1	REAL250004862623	0	39	-1.0	-54.23	318.62	3.87	-50.36
COCC1(S(=O)(=O)[N-]C(=O)C2(C)C=CCC2)CC1	REAL250004862624	0	36	-1.0	-54.11	298.31	2.93	-51.18
CCCCC1(C(=O)[N-]S(=O)(=O)C2(COC)CC2)CC1	REAL250004862625	0	41	-1.0	-57.55	346.22	3.68	-53.87
COCC1(S(=O)(=O)[N-]C(=O)CC2=NOC(C)=C2)CC1	REAL250004862626	0	34	-1.0	-61.44	302.85	1.90	-59.54
COCC1(S(=O)(=O)[N-]C(=O)CC2=CC(C)=NO2)CC1	REAL250004862627	0	34	-1.0	-54.62	303.60	1.90	-52.72
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862628	0	38	-1.0	-51.87	318.21	3.29	-48.58
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862629	0	39	-1.0	-53.51	322.13	1.64	-51.87
COCC1(S(=O)(=O)[N-]C(=O)CC(C)(C)C(F)F)CC1	REAL250004862630	0	37	-1.0	-49.27	309.84	2.69	-46.58
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)N2C)CC1	REAL250004862631	0	36	-1.0	-53.73	306.55	0.69	-53.04
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(F)O2)CC1	REAL250004862632	0	29	-1.0	-51.23	273.14	1.15	-50.08
COCC1(S(=O)(=O)[N-]C(=O)C2CCCCC2F)CC1	REAL250004862633	0	38	-1.0	-57.35	310.58	3.23	-54.12
COCC1(S(=O)(=O)[N-]C(=O)C2=NC=C(C)C=C2C)CC1	REAL250004862634	0	37	-1.0	-59.33	317.63	2.49	-56.84
COCC1(S(=O)(=O)[N-]C(=O)C2(C)CC=CC2)CC1	REAL250004862635	0	36	-1.0	-54.00	301.81	3.02	-50.98
COCC1(S(=O)(=O)[N-]C(=O)C2(C(C)C)COC2)CC1	REAL250004862636	0	39	-1.0	-51.81	312.48	1.36	-50.45
COCC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=C(C)C=N2)CC1	REAL250004862637	0	37	-1.0	-61.55	318.86	2.43	-59.12
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2(COC)CC2)C=N1	REAL250004862638	0	36	-1.0	-56.21	320.46	2.15	-54.06
COCC1(S(=O)(=O)[N-]C(=O)CC2=CN(C)N=N2)CC1	REAL250004862639	0	34	-1.0	-66.23	302.71	0.26	-65.97
COCC1(S(=O)(=O)[N-]C(=O)[C@H](C)N2C=NN=N2)CC1	REAL250004862640	0	33	-1.0	-52.84	295.09	0.67	-52.17
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862641	0	35	-1.0	-54.11	306.27	-0.96	-55.07
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3CCCO[C@H]32)CC1	REAL250004862642	0	37	-1.0	-55.48	308.70	1.58	-53.90
COCC1(S(=O)(=O)[N-]C(=O)CCC2CC2(C)C)CC1	REAL250004862643	0	41	-1.0	-53.71	339.79	4.20	-49.51
COCC1(S(=O)(=O)[N-]C(=O)C2CCCC2OC)CC1	REAL250004862644	0	39	-1.0	-59.79	321.87	1.80	-57.99
COCC1(S(=O)(=O)[N-]C(=O)C2CC3CCCC32)CC1	REAL250004862645	0	39	-1.0	-54.71	311.16	3.69	-51.02
COCC1(S(=O)(=O)[N-]C(=O)C2=CCCOCC2)CC1	REAL250004862646	0	37	-1.0	-56.20	300.22	1.54	-54.66
COCC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CN=C2)CC1	REAL250004862647	0	35	-1.0	-56.16	311.48	2.47	-53.69
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C3CC3)O2)CC1	REAL250004862648	0	36	-1.0	-58.61	320.13	3.46	-55.15
COCC1(S(=O)(=O)[N-]C(=O)CCC2(C)CC2)CC1	REAL250004862649	0	38	-1.0	-53.79	316.12	3.42	-50.37
COCC1(S(=O)(=O)[N-]C(=O)C2CCC2F)CC1	REAL250004862650	0	32	-1.0	-52.31	279.14	2.08	-50.23
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2[C@H]3[C@@H]2[C@@H]2CC[C@H]3C2)CC1	REAL250004862651	0	40	-1.0	-58.45	322.00	4.35	-54.10
COCC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CC=C2)CC1	REAL250004862652	0	36	-1.0	-57.19	316.61	4.23	-52.96
COCC1(S(=O)(=O)[N-]C(=O)CC2=CON=C2C)CC1	REAL250004862653	0	34	-1.0	-52.97	303.49	1.70	-51.27
COCC1(S(=O)(=O)[N-]C(=O)CC2(OC)CC2)CC1	REAL250004862654	0	36	-1.0	-56.51	309.46	1.73	-54.78
COCC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=NS2)CC1	REAL250004862655	0	31	-1.0	-52.30	290.83	1.23	-51.07
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)CC1	REAL250004862656	0	32	-1.0	-57.54	285.21	2.32	-55.22
COCC1(S(=O)(=O)[N-]C(=O)C(C)(C)CF)CC1	REAL250004862657	0	34	-1.0	-48.61	288.64	1.90	-46.71
COCC1(S(=O)(=O)[N-]C(=O)C2CC=CCO2)CC1	REAL250004862658	0	34	-1.0	-57.63	290.46	1.78	-55.85
COCC1(S(=O)(=O)[N-]C(=O)CC2CC(F)C2)CC1	REAL250004862659	0	35	-1.0	-56.14	301.18	2.88	-53.26
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862660	0	38	-1.0	-53.46	323.82	3.49	-49.97
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)CC1	REAL250004862661	0	30	-1.0	-48.95	278.16	1.94	-47.01
COCC1(S(=O)(=O)[N-]C(=O)CCC(=O)N(C)C)CC1	REAL250004862662	0	38	-1.0	-54.05	323.67	1.00	-53.05
COCC1(S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-])CC1	REAL250004862663	0	33	-1.0	-55.01	297.26	1.90	-53.11
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)CC1	REAL250004862664	0	30	-1.0	-61.60	274.14	1.78	-59.82
C=C(C)CCC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862665	0	35	-1.0	-53.11	302.59	2.72	-50.39
CCC(C(=O)[N-]S(=O)(=O)C1(COC)CC1)C(C)C	REAL250004862666	0	40	-1.0	-54.07	314.19	2.90	-51.17
COCC1(S(=O)(=O)[N-]C(=O)CN2C=C(C#N)C=N2)CC1	REAL250004862667	0	33	-1.0	-55.15	308.16	1.60	-53.55
COCC1(S(=O)(=O)[N-]C(=O)C=C(C)C(C)C)CC1	REAL250004862668	0	38	-1.0	-55.15	314.65	3.25	-51.90
COCC1(S(=O)(=O)[N-]C(=O)CCC2=CON=C2)CC1	REAL250004862669	0	34	-1.0	-51.78	303.05	1.91	-49.87
COCC1(S(=O)(=O)[N-]C(=O)C2C3CCOCC32)CC1	REAL250004862670	0	37	-1.0	-57.55	301.10	2.71	-54.84
COCC1(S(=O)(=O)[N-]C(=O)C2(F)CCOC2C)CC1	REAL250004862671	0	36	-1.0	-51.21	302.50	0.93	-50.28
COCC1(S(=O)(=O)[N-]C(=O)C(C)=C2CC2)CC1	REAL250004862672	0	33	-1.0	-57.01	290.51	3.04	-53.97
CCC1=C(C(=O)[N-]S(=O)(=O)C2(COC)CC2)OC=N1	REAL250004862673	0	34	-1.0	-54.88	300.89	-0.95	-55.83
COCC1(S(=O)(=O)[N-]C(=O)C2=C(C)SC=N2)CC1	REAL250004862674	0	31	-1.0	-58.45	287.05	0.69	-57.76
COCC1(S(=O)(=O)[N-]C(=O)C2(C)CC(C)(C)C2)CC1	REAL250004862675	0	41	-1.0	-56.70	324.12	3.36	-53.34
COCC1(S(=O)(=O)[N-]C(=O)C(SC)C(C)C)CC1	REAL250004862676	0	38	-1.0	-55.49	323.99	2.57	-52.92
COCC1(S(=O)(=O)[N-]C(=O)C2CC(F)C2)CC1	REAL250004862677	0	32	-1.0	-54.86	279.99	2.12	-52.74
COCC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=NC(C)=C2)CC1	REAL250004862678	0	37	-1.0	-55.90	318.71	2.51	-53.39
CCC(F)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862679	0	31	-1.0	-52.48	274.64	1.55	-50.93
COCC1(S(=O)(=O)[N-]C(=O)C2(C)CC(C)C2)CC1	REAL250004862680	0	38	-1.0	-54.98	308.49	2.91	-52.07
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862681	0	36	-1.0	-63.60	309.09	2.27	-61.33
C#CC1(C(=O)[N-]S(=O)(=O)C2(COC)CC2)CCCC1	REAL250004862682	0	37	-1.0	-56.02	313.69	3.48	-52.54
COCC1(S(=O)(=O)[N-]C(=O)C2(C)CC(C#N)C2)CC1	REAL250004862683	0	36	-1.0	-57.64	307.25	2.79	-54.85
CCC(CCOC)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862684	0	41	-1.0	-54.13	333.07	1.67	-52.46
COCC1(S(=O)(=O)[N-]C(=O)CC2=CC=NN2C)CC1	REAL250004862685	0	35	-1.0	-54.29	306.93	1.24	-53.05
COCC1(S(=O)(=O)[N-]C(=O)C2=C(C)OCC2)CC1	REAL250004862686	0	34	-1.0	-54.69	288.76	1.29	-53.40
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862687	0	36	-1.0	-53.36	307.73	4.15	-49.21
COCC1(S(=O)(=O)[N-]C(=O)CCC(N)=O)CC1	REAL250004862688	0	32	-1.0	-53.74	284.34	-2.44	-56.18
COCC1(S(=O)(=O)[N-]C(=O)C2NC(=O)CC2C)CC1	REAL250004862689	0	36	-1.0	-54.30	304.72	-0.61	-54.91
COCC1(S(=O)(=O)[N-]C(=O)C2(C#N)CC23CCC3)CC1	REAL250004862690	0	37	-1.0	-51.00	324.27	3.67	-47.33
COCC1(S(=O)(=O)[N-]C(=O)C2CC2F)CC1	REAL250004862691	0	29	-1.0	-50.33	263.97	1.61	-48.72
COCC1(S(=O)(=O)[N-]C(=O)CN2N=CN=N2)CC1	REAL250004862692	0	30	-1.0	-54.18	276.99	-0.11	-54.29
COCC1(S(=O)(=O)[N-]C(=O)CCC=C(C)C)CC1	REAL250004862693	0	38	-1.0	-53.55	319.62	3.46	-50.09
COCC1(S(=O)(=O)[N-]C(=O)CCCOC(C)=O)CC1	REAL250004862694	0	37	-1.0	-54.84	325.19	2.47	-52.37
COCC1(S(=O)(=O)[N-]C(=O)C2(C)CCC(=O)C2)CC1	REAL250004862695	0	37	-1.0	-49.42	310.45	2.15	-47.27
CCCC(CC)CC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862696	0	43	-1.0	-53.49	338.71	4.00	-49.49
COCC1(S(=O)(=O)[N-]C(=O)C2C(F)(F)C23CC3)CC1	REAL250004862697	0	33	-1.0	-54.00	302.64	3.13	-50.87
COCC1(S(=O)(=O)[N-]C(=O)C=CC2CC2)CC1	REAL250004862698	0	33	-1.0	-56.21	292.23	2.93	-53.28
COCC1(S(=O)(=O)[N-]C(=O)C[C@H]2COC(=O)N2)CC1	REAL250004862699	0	34	-1.0	-53.27	297.80	-1.89	-55.16
COCC1(S(=O)(=O)[N-]C(=O)C2=NN(C)C(F)=C2)CC1	REAL250004862700	0	32	-1.0	-56.48	294.61	0.74	-55.74
COCC1(S(=O)(=O)[N-]C(=O)C2C(C)(C)C2(F)F)CC1	REAL250004862701	0	35	-1.0	-52.18	303.71	2.75	-49.43
COCC1(S(=O)(=O)[N-]C(=O)C(F)CC2CC2)CC1	REAL250004862702	0	35	-1.0	-52.92	306.53	3.11	-49.81
COCC1(S(=O)(=O)[N-]C(=O)C2COC(=O)N2)CC1	REAL250004862703	0	31	-1.0	-52.02	279.09	-2.68	-54.70
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2COC(=O)N2)CC1	REAL250004862704	0	31	-1.0	-52.05	279.08	-2.67	-54.72
CCC(CC(=O)[N-]S(=O)(=O)C1(COC)CC1)C1CC1	REAL250004862705	0	41	-1.0	-53.59	334.42	4.18	-49.41
COCC1(S(=O)(=O)[N-]C(=O)C(C)=CC2CC2)CC1	REAL250004862706	0	36	-1.0	-57.20	306.97	3.61	-53.59
COCC1(S(=O)(=O)[N-]C(=O)CCOC2CC2)CC1	REAL250004862707	0	36	-1.0	-51.51	312.56	1.54	-49.97
COCC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=NC=N2)CC1	REAL250004862708	0	34	-1.0	-55.51	308.96	2.53	-52.98
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@](O)(C#N)C2)CC1	REAL250004862709	0	34	-1.0	-51.41	304.73	-1.10	-52.51
COCC1(S(=O)(=O)[N-]C(=O)C2(C)CC(F)C2)CC1	REAL250004862710	0	35	-1.0	-55.85	293.35	2.54	-53.31
COCC1(S(=O)(=O)[N-]C(=O)C2(C)CCC(C)C2)CC1	REAL250004862711	0	41	-1.0	-55.69	328.71	3.71	-51.98
CCSC(C)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862712	0	35	-1.0	-56.00	309.74	2.62	-53.38
COCC1(S(=O)(=O)[N-]C(=O)CC2COCCO2)CC1	REAL250004862713	0	37	-1.0	-57.55	311.64	0.62	-56.93
CCC1(C)CC(C(=O)[N-]S(=O)(=O)C2(COC)CC2)C1	REAL250004862714	0	41	-1.0	-55.66	330.95	3.75	-51.91
COCC1(S(=O)(=O)[N-]C(=O)CC(C)C(F)F)CC1	REAL250004862715	0	34	-1.0	-51.66	296.30	2.29	-49.37
COCC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=NC=C2C)CC1	REAL250004862716	0	37	-1.0	-53.69	315.02	2.54	-51.15
COCC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=NC(C)=N2)CC1	REAL250004862717	0	36	-1.0	-56.00	318.07	1.57	-54.43
COCC1(S(=O)(=O)[N-]C(=O)C2=C(C)SN=C2)CC1	REAL250004862718	0	31	-1.0	-49.98	284.09	1.42	-48.56
COCC1(S(=O)(=O)[N-]C(=O)C=CC2=CN=CC=N2)CC1	REAL250004862719	0	34	-1.0	-57.05	308.83	0.88	-56.17
COCC1(S(=O)(=O)[N-]C(=O)C(OC)C(=O)OC)CC1	REAL250004862720	0	35	-1.0	-55.60	314.09	1.27	-54.33
COCC1(S(=O)(=O)[N-]C(=O)C2=NN(CC#N)C=C2)CC1	REAL250004862721	0	33	-1.0	-70.61	308.85	1.39	-69.22
CCN1C=NC(C(=O)[N-]S(=O)(=O)C2(COC)CC2)=N1	REAL250004862722	0	34	-1.0	-67.46	304.44	2.27	-65.19
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2CC#N)CC1	REAL250004862723	0	33	-1.0	-49.57	303.03	2.03	-47.54
COCC1(S(=O)(=O)[N-]C(=O)C(F)CC(C)C)CC1	REAL250004862724	0	37	-1.0	-52.97	313.33	2.83	-50.14
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862725	0	32	-1.0	-51.30	298.00	2.58	-48.72
COCC1(S(=O)(=O)[N-]C(=O)C(C)CC2CCC2)CC1	REAL250004862726	0	41	-1.0	-54.61	330.80	3.99	-50.62
COCC1(S(=O)(=O)[N-]C(=O)CCCC2CCC2)CC1	REAL250004862727	0	41	-1.0	-53.55	337.89	4.36	-49.19
COCC1(S(=O)(=O)[N-]C(=O)C2CCC[N@H+](C)C2)CC1	REAL250004862728	0	41	0.0	-43.68	321.58	3.21	-40.47
COCC1(S(=O)(=O)[N-]C(=O)C2CCC[N@@H+](C)C2)CC1	REAL250004862728	1	41	0.0	-56.80	327.78	3.06	-53.74
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862729	0	41	-1.0	-51.13	329.02	3.62	-47.51
CCC(CC(=O)[N-]S(=O)(=O)C1(COC)CC1)OC	REAL250004862730	0	38	-1.0	-54.43	315.26	1.92	-52.51
COCC1(S(=O)(=O)[N-]C(=O)C2CC(=O)C2(C)C)CC1	REAL250004862731	0	37	-1.0	-58.52	313.89	2.08	-56.44
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C(C)C)CC1	REAL250004862732	0	38	-1.0	-56.09	319.04	3.50	-52.59
COCC1(S(=O)(=O)[N-]C(=O)C2=NC(C)=CC=C2C)CC1	REAL250004862733	0	37	-1.0	-59.70	316.15	2.39	-57.31
COCC1(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)OC3)CC1	REAL250004862734	0	37	-1.0	-53.00	312.87	1.15	-51.85
COCC1(S(=O)(=O)[N-]C(=O)C23CC(C2)CO3)CC1	REAL250004862735	0	34	-1.0	-56.73	290.80	0.67	-56.06
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)CC1	REAL250004862736	0	36	-1.0	-54.30	297.54	3.05	-51.25
COCC1(S(=O)(=O)[N-]C(=O)CC2CC(=O)C2)CC1	REAL250004862737	0	34	-1.0	-53.55	297.30	1.87	-51.68
C#CCC1(C(=O)[N-]S(=O)(=O)C2(COC)CC2)CCCC1	REAL250004862738	0	40	-1.0	-49.26	324.33	5.30	-43.96
COCC1(S(=O)(=O)[N-]C(=O)C2CC(C(C)C)C2)CC1	REAL250004862739	0	41	-1.0	-56.12	334.58	3.96	-52.16
COCC1(S(=O)(=O)[N-]C(=O)CC2=CN=CN=C2)CC1	REAL250004862740	0	33	-1.0	-51.97	296.31	1.72	-50.25
COCC1(S(=O)(=O)[N-]C(=O)C(C)(C)CC#N)CC1	REAL250004862741	0	35	-1.0	-45.95	300.68	2.01	-43.94
COCC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CC=C2)CC1	REAL250004862742	0	36	-1.0	-57.19	316.61	4.23	-52.96
COCC1(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)CO3)CC1	REAL250004862743	0	37	-1.0	-56.86	312.65	1.19	-55.67
COCC1(S(=O)(=O)[N-]C(=O)C2CC(C)(F)C2)CC1	REAL250004862744	0	35	-1.0	-51.17	300.83	2.70	-48.47
CCSCC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862745	0	32	-1.0	-54.68	291.20	2.05	-52.63
COCC1(S(=O)(=O)[N-]C(=O)C2CCC(C)O2)CC1	REAL250004862746	0	36	-1.0	-58.93	303.94	1.94	-56.99
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2(COC)CC2)=C1	REAL250004862747	0	34	-1.0	-60.53	307.32	4.27	-56.26
COCC1(S(=O)(=O)[N-]C(=O)C23CCC(CO2)C3)CC1	REAL250004862748	0	37	-1.0	-57.94	307.02	1.25	-56.69
COCC1(S(=O)(=O)[N-]C(=O)C2CC3(CC3F)C2)CC1	REAL250004862749	0	36	-1.0	-54.04	312.52	3.49	-50.55
COCC1(S(=O)(=O)[N-]C(=O)C2(C#N)CC2(C)C)CC1	REAL250004862750	0	36	-1.0	-49.85	312.55	2.87	-46.98
COCC1(S(=O)(=O)[N-]C(=O)C[C@@H]2CC=CCC2)CC1	REAL250004862751	0	39	-1.0	-54.23	318.60	3.87	-50.36
COCC1(S(=O)(=O)[N-]C(=O)C2CC=C(C)CC2)CC1	REAL250004862752	0	39	-1.0	-54.62	317.91	3.67	-50.95
CC[C@H](CC(=O)[N-]S(=O)(=O)C1(COC)CC1)C(C)C	REAL250004862753	0	43	-1.0	-53.16	330.10	3.58	-49.58
COCC1(S(=O)(=O)[N-]C(=O)CC23CC(C2)C3)CC1	REAL250004862754	0	36	-1.0	-54.83	300.43	3.40	-51.43
COCC1(S(=O)(=O)[N-]C(=O)C=CC2CCCO2)CC1	REAL250004862755	0	37	-1.0	-57.97	316.82	1.61	-56.36
CCC=CC=CC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862756	0	36	-1.0	-55.97	316.51	3.55	-52.42
COCC1(S(=O)(=O)[N-]C(=O)CC2CC=CC2)CC1	REAL250004862757	0	36	-1.0	-54.32	302.70	3.24	-51.08
COCC1(S(=O)(=O)[N-]C(=O)CCCCCF)CC1	REAL250004862758	0	37	-1.0	-54.19	317.75	3.19	-51.00
COCC1(S(=O)(=O)[N-]C(=O)C2CC(=O)CO2)CC1	REAL250004862759	0	32	-1.0	-52.90	284.73	0.22	-52.68
COCC1(S(=O)(=O)[N-]C(=O)CN2N=NN=C2C)CC1	REAL250004862760	0	33	-1.0	-54.60	297.54	0.14	-54.46
COCC1(S(=O)(=O)[N-]C(=O)CC2=CN=NN2C)CC1	REAL250004862761	0	34	-1.0	-54.10	301.04	0.03	-54.07
COCC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](F)C3)CC1	REAL250004862762	0	33	-1.0	-58.34	292.22	2.82	-55.52
COCC1(S(=O)(=O)[N-]C(=O)C2=NC=C(F)C=N2)CC1	REAL250004862763	0	30	-1.0	-56.82	282.19	0.50	-56.32
COCC1(S(=O)(=O)[N-]C(=O)CN2N=NC(C)=N2)CC1	REAL250004862764	0	33	-1.0	-55.75	298.98	-0.24	-55.99
COCC1(S(=O)(=O)[N-]C(=O)CC2CC3CC3C2)CC1	REAL250004862765	0	39	-1.0	-54.40	320.19	4.09	-50.31
COCC1(S(=O)(=O)[N-]C(=O)C2=CCCOC2)CC1	REAL250004862766	0	34	-1.0	-55.61	288.98	0.85	-54.76
C=CC1(C(=O)[N-]S(=O)(=O)C2(COC)CC2)CCC1	REAL250004862767	0	36	-1.0	-55.00	300.96	2.88	-52.12
COCC1(S(=O)(=O)[N-]C(=O)C23CCC(C2)OC3)CC1	REAL250004862768	0	37	-1.0	-53.77	304.72	1.07	-52.70
COCC1(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H](C)C3)CC1	REAL250004862769	0	36	-1.0	-56.90	305.28	3.33	-53.57
COCC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=NC=C2)CC1	REAL250004862770	0	35	-1.0	-54.70	311.65	2.50	-52.20
COCC1(S(=O)(=O)[N-]C(=O)C2COC(=O)O2)CC1	REAL250004862771	0	30	-1.0	-53.75	275.26	1.06	-52.69
COCC1(S(=O)(=O)[N-]C(=O)C(C)C2CCOC2)CC1	REAL250004862772	0	39	-1.0	-54.19	319.01	1.29	-52.90
COCC1(S(=O)(=O)[N-]C(=O)[C@@H](C)OC)CC1	REAL250004862773	0	32	-1.0	-56.37	279.60	0.69	-55.68
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)CC1	REAL250004862774	0	36	-1.0	-55.73	295.94	3.13	-52.60
COCC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC=N2)CC1	REAL250004862775	0	34	-1.0	-60.85	301.62	1.90	-58.95
COCC1(S(=O)(=O)[N-]C(=O)CC2OCCC2C)CC1	REAL250004862776	0	39	-1.0	-59.53	317.12	2.12	-57.41
COCC1(S(=O)(=O)[N-]C(=O)C2=NN(C)C(C)=C2)CC1	REAL250004862777	0	35	-1.0	-65.28	307.47	1.28	-64.00
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)C1(COC)CC1)C2	REAL250004862778	0	40	-1.0	-54.70	335.75	4.39	-50.31
CCCOCCCC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862779	0	41	-1.0	-54.73	345.19	2.33	-52.40
COCC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](OC)C3)CC1	REAL250004862780	0	37	-1.0	-61.04	319.06	1.70	-59.34
COCC1(S(=O)(=O)[N-]C(=O)C2=C(C3CC3)C=CO2)CC1	REAL250004862781	0	36	-1.0	-60.18	314.40	3.15	-57.03
COCC1(S(=O)(=O)[N-]C(=O)CC2(C)CCCO2)CC1	REAL250004862782	0	39	-1.0	-57.99	317.82	2.37	-55.62
COCC1(S(=O)(=O)[N-]C(=O)C2C3C4CC2C(=O)C43)CC1	REAL250004862783	0	36	-1.0	-50.07	307.10	2.75	-47.32
COCC1(S(=O)(=O)[N-]C(=O)CC2CC3(CC3)C2)CC1	REAL250004862784	0	39	-1.0	-54.47	326.95	4.18	-50.29
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862785	0	43	-1.0	-54.41	338.77	3.83	-50.58
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)CC1	REAL250004862786	0	29	-1.0	-53.29	268.67	1.70	-51.59
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)CC1	REAL250004862787	0	29	-1.0	-53.24	268.68	1.70	-51.54
COCC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](C)C3)CC1	REAL250004862788	0	36	-1.0	-57.53	306.59	3.37	-54.16
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)O2)CC1	REAL250004862789	0	32	-1.0	-58.58	284.31	1.94	-56.64
COCC1(S(=O)(=O)[N-]C(=O)C(F)C2CCC2)CC1	REAL250004862790	0	35	-1.0	-52.88	297.49	2.79	-50.09
COCC1(S(=O)(=O)[N-]C(=O)C(F)C2CCOC2)CC1	REAL250004862791	0	36	-1.0	-53.00	305.17	0.85	-52.15
COCC1(S(=O)(=O)[N-]C(=O)C23CC(C2)OC3)CC1	REAL250004862792	0	34	-1.0	-52.88	287.90	0.41	-52.47
COCC1(S(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)CC1	REAL250004862793	0	35	-1.0	-56.60	298.05	2.83	-53.77
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C(C)(F)F)CC1	REAL250004862794	0	35	-1.0	-53.62	310.65	3.07	-50.55
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCO[C@H]2C)CC1	REAL250004862795	0	36	-1.0	-56.26	299.27	0.64	-55.62
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=C3CCC3=C2)CC1	REAL250004862796	0	36	-1.0	-61.40	307.78	4.46	-56.94
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C(F)F)CC1	REAL250004862797	0	32	-1.0	-52.42	284.18	2.42	-50.00
COCC1(S(=O)(=O)[N-]C(=O)C2(C#N)CC(=O)C2)CC1	REAL250004862798	0	32	-1.0	-44.78	293.65	1.25	-43.53
COCC1(S(=O)(=O)[N-]C(=O)CCC(C)(C)C#N)CC1	REAL250004862799	0	38	-1.0	-54.75	322.68	2.80	-51.95
COCC1(S(=O)(=O)[N-]C(=O)CC2CCC(=O)C2)CC1	REAL250004862800	0	37	-1.0	-55.03	313.36	2.43	-52.60
COCC1(S(=O)(=O)[N-]C(=O)C2(C)C=CCCC2)CC1	REAL250004862801	0	39	-1.0	-54.36	313.97	3.50	-50.86
COCC1(S(=O)(=O)[N-]C(=O)C2(C3CCC3)CC2)CC1	REAL250004862802	0	39	-1.0	-57.45	313.33	4.01	-53.44
COCC1(S(=O)(=O)[N-]C(=O)CCC(C)(C)F)CC1	REAL250004862803	0	37	-1.0	-53.23	312.17	2.82	-50.41
COCC1(S(=O)(=O)[N-]C(=O)CN2C=NC=N2)CC1	REAL250004862804	0	31	-1.0	-58.05	281.68	2.58	-55.47
COCC(C)(O)CC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862805	0	39	-1.0	-56.50	325.95	-0.93	-57.43
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]([NH+](C)C)C2)CC1	REAL250004862806	0	41	0.0	-59.60	331.80	3.18	-56.42
COCC1(S(=O)(=O)[N-]C(=O)C(C)(F)C(C)(C)F)CC1	REAL250004862807	0	37	-1.0	-54.58	308.90	2.47	-52.11
COCC1(S(=O)(=O)[N-]C(=O)C2(C#N)CC3CC3C2)CC1	REAL250004862808	0	37	-1.0	-49.59	319.86	3.42	-46.17
C#CCOCC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862809	0	31	-1.0	-58.21	287.03	1.48	-56.73
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862810	0	31	-1.0	-56.18	280.04	2.63	-53.55
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)CC1	REAL250004862811	0	30	-1.0	-52.07	271.07	-2.68	-54.75
COCC1(S(=O)(=O)[N-]C(=O)C2=COC(Cl)=C2)CC1	REAL250004862812	0	29	-1.0	-52.61	281.87	1.57	-51.04
COCC1(S(=O)(=O)[N-]C(=O)C2C3C4CC2CC43)CC1	REAL250004862813	0	37	-1.0	-57.00	304.79	3.72	-53.28
COCC1(S(=O)(=O)[N-]C(=O)C=CC2CCC2)CC1	REAL250004862814	0	36	-1.0	-56.28	308.66	3.45	-52.83
COCC1(S(=O)(=O)[N-]C(=O)C2=CN(C)C(C)=C2)CC1	REAL250004862815	0	36	-1.0	-66.28	310.34	3.05	-63.23
COCC1(S(=O)(=O)[N-]C(=O)C2=CN=C(C)O2)CC1	REAL250004862816	0	31	-1.0	-55.40	283.41	-1.51	-56.91
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CCOCC2)C=C1	REAL250004862817	0	38	-1.0	-51.65	322.87	2.90	-48.75
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=CC=CN=C2)C=C1	REAL250004862818	0	33	-1.0	-52.51	302.25	3.40	-49.11
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=CC=CO2)C=C1	REAL250004862819	0	31	-1.0	-54.92	289.70	3.07	-51.85
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC2)C=C1	REAL250004862820	0	31	-1.0	-51.91	280.17	3.56	-48.35
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=CC=CC=C2)C=C1	REAL250004862821	0	34	-1.0	-55.88	307.28	5.17	-50.71
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC(C)C)C=C1	REAL250004862822	0	36	-1.0	-50.00	307.87	4.10	-45.90
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CCCCC2)C=C1	REAL250004862823	0	40	-1.0	-52.05	331.82	5.31	-46.74
CCCCCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862824	0	39	-1.0	-50.30	334.14	5.10	-45.20
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=CSC=C2)C=C1	REAL250004862825	0	31	-1.0	-54.59	298.45	4.04	-50.55
CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=C(C)C=C2)C=CO1	REAL250004862826	0	34	-1.0	-54.10	308.02	3.83	-50.27
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC2C=CCC2)C=C1	REAL250004862827	0	38	-1.0	-52.51	325.01	5.27	-47.24
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=COC=C2)C=C1	REAL250004862828	0	31	-1.0	-55.50	290.02	3.07	-52.43
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CCC2)C=C1	REAL250004862829	0	34	-1.0	-51.86	296.38	4.05	-47.81
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CCCC2)C=C1	REAL250004862830	0	37	-1.0	-52.02	312.71	4.64	-47.38
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=CC=CS2)C=C1	REAL250004862831	0	31	-1.0	-53.79	298.47	4.09	-49.70
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC(C)(C)C)C=C1	REAL250004862832	0	39	-1.0	-48.71	322.84	4.56	-44.15
CCOCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862833	0	34	-1.0	-53.11	304.22	2.99	-50.12
CC(C)=CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862834	0	34	-1.0	-52.50	299.34	4.03	-48.47
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CCC(C)C)C=C1	REAL250004862835	0	39	-1.0	-50.55	330.21	4.83	-45.72
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=CN(C)N=C2)C=C1	REAL250004862836	0	34	-1.0	-54.16	311.69	2.86	-51.30
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC=CCC2)C=C1	REAL250004862837	0	38	-1.0	-51.43	323.66	5.20	-46.23
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CSCC#N)C=C1	REAL250004862838	0	32	-1.0	-53.39	313.52	3.83	-49.56
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=CC=CN2C)C=C1	REAL250004862839	0	35	-1.0	-56.21	311.36	5.02	-51.19
CSC(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862840	0	34	-1.0	-52.56	311.16	3.77	-48.79
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2COCCO2)C=C1	REAL250004862841	0	36	-1.0	-52.34	314.77	2.05	-50.29
COCCCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862842	0	37	-1.0	-52.01	324.82	2.61	-49.40
CCOC(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862843	0	37	-1.0	-53.86	324.45	3.69	-50.17
CCOCCCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862844	0	40	-1.0	-51.99	346.68	3.57	-48.42
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CCOC(C)C)C=C1	REAL250004862845	0	40	-1.0	-48.83	345.45	3.55	-45.28
CC1=CNC=C1C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862846	0	35	-1.0	-60.33	312.64	3.62	-56.71
CC1=CC=C(CS(=O)(=O)[N-]C(=O)COCC2CC2)C=C1	REAL250004862847	0	38	-1.0	-53.65	335.89	4.57	-49.08
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC2CCCC2)C=C1	REAL250004862848	0	40	-1.0	-51.28	332.85	5.36	-45.92
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC2C)C=C1	REAL250004862849	0	34	-1.0	-52.53	301.55	4.23	-48.30
CCC(CC)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862850	0	39	-1.0	-50.56	324.46	5.30	-45.26
CCCCCCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862851	0	42	-1.0	-50.18	355.64	5.88	-44.30
CC(=O)NCCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862852	0	37	-1.0	-57.65	330.44	1.09	-56.56
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC2CCCO2)C=C1	REAL250004862853	0	38	-1.0	-56.55	325.75	3.78	-52.77
CCOC1CC1C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862854	0	38	-1.0	-50.43	335.73	3.45	-46.98
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862855	0	37	-1.0	-48.97	328.87	1.30	-47.67
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=C(C)C=C2)O1	REAL250004862856	0	34	-1.0	-55.70	311.62	3.90	-51.80
C=CCSCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862857	0	35	-1.0	-51.61	326.99	4.65	-46.96
CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=C(C)C=C2)OC=C1	REAL250004862858	0	34	-1.0	-55.28	307.59	3.72	-51.56
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862859	0	37	-1.0	-59.58	325.92	2.79	-56.79
CSCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862860	0	31	-1.0	-51.37	292.71	3.20	-48.17
CCC(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862861	0	36	-1.0	-51.12	308.32	4.07	-47.05
CSCCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862862	0	34	-1.0	-48.27	314.38	4.01	-44.26
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)(C)C)C=C1	REAL250004862863	0	36	-1.0	-51.35	310.08	3.98	-47.37
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)C)C=C1	REAL250004862864	0	33	-1.0	-50.51	290.20	3.43	-47.08
CCCCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862865	0	36	-1.0	-50.43	312.65	4.32	-46.11
CCCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862866	0	33	-1.0	-50.17	291.15	3.53	-46.64
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC2CC2)C=C1	REAL250004862867	0	34	-1.0	-50.82	300.58	4.31	-46.51
CC(=CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1)C1CC1	REAL250004862868	0	38	-1.0	-52.59	327.24	5.47	-47.12
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C=C2CCCC2)C=C1	REAL250004862869	0	38	-1.0	-54.42	325.08	5.34	-49.08
COC(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862870	0	34	-1.0	-53.35	302.59	2.73	-50.62
CCOC(CC)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862871	0	40	-1.0	-52.94	345.48	4.55	-48.39
CCCC(C)=CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862872	0	40	-1.0	-52.26	342.16	5.57	-46.69
COC(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862873	0	34	-1.0	-53.35	302.59	2.73	-50.62
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC(C)C2CC2)C=C1	REAL250004862874	0	40	-1.0	-50.19	337.54	5.55	-44.64
CC1=CC=C(CS(=O)(=O)[N-]C(=O)COC(C)C)C=C1	REAL250004862875	0	37	-1.0	-53.43	324.49	3.73	-49.70
C=CCCOCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862876	0	38	-1.0	-52.65	338.53	4.35	-48.30
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CNC(=O)C2)C=C1	REAL250004862877	0	35	-1.0	-47.31	310.18	0.35	-46.96
CCCOCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862878	0	37	-1.0	-52.99	325.72	3.79	-49.20
COCCCCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862879	0	40	-1.0	-49.79	346.32	3.39	-46.40
CCC(OC)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862880	0	37	-1.0	-52.30	323.74	3.58	-48.72
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=CC=NN2C)C=C1	REAL250004862881	0	34	-1.0	-50.18	306.22	3.33	-46.85
CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862882	0	39	-1.0	-52.26	324.31	4.46	-47.80
COC(C)CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862883	0	37	-1.0	-52.29	322.46	3.31	-48.98
CCCC(C)CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862884	0	42	-1.0	-50.03	347.60	5.52	-44.51
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CCCOC2)C=C1	REAL250004862885	0	38	-1.0	-49.64	322.82	2.93	-46.71
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=CSC=N2)C=C1	REAL250004862886	0	30	-1.0	-57.38	292.99	1.99	-55.39
CCC=C(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862887	0	37	-1.0	-53.87	320.66	4.96	-48.91
CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=C(C)C=C2)N=CO1	REAL250004862888	0	33	-1.0	-55.79	304.10	0.41	-55.38
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(C)CCCC2)C=C1	REAL250004862889	0	40	-1.0	-53.04	332.03	5.17	-47.87
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=COC=N2)C=C1	REAL250004862890	0	30	-1.0	-55.84	284.53	-0.41	-56.25
COCC(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862891	0	37	-1.0	-48.70	323.03	2.53	-46.17
C=CCOCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862892	0	35	-1.0	-53.36	317.13	3.56	-49.80
CCCCOCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862893	0	40	-1.0	-52.79	347.22	4.57	-48.22
C=CCCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862894	0	34	-1.0	-50.00	303.96	4.10	-45.90
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CCC2CC2)C=C1	REAL250004862895	0	37	-1.0	-50.45	322.76	5.10	-45.35
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)C(C)C)C=C1	REAL250004862896	0	39	-1.0	-50.44	324.22	4.60	-45.84
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)C(C)(C)C)C=C1	REAL250004862897	0	42	-1.0	-49.49	336.11	4.91	-44.58
COC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862898	0	37	-1.0	-54.76	316.10	3.18	-51.58
CCCC(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862899	0	39	-1.0	-51.34	329.82	4.82	-46.52
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CCC(C)(C)C)C=C1	REAL250004862900	0	42	-1.0	-50.78	346.38	5.22	-45.56
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC=CC2)C=C1	REAL250004862901	0	35	-1.0	-51.30	305.19	4.54	-46.76
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC2CCOC2)C=C1	REAL250004862902	0	38	-1.0	-50.45	323.86	2.80	-47.65
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC2CCC2)C=C1	REAL250004862903	0	37	-1.0	-51.17	317.56	4.83	-46.34
CCC(C)(C)CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862904	0	42	-1.0	-48.90	337.07	5.05	-43.85
CCC=CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862905	0	34	-1.0	-52.75	304.32	4.14	-48.61
CCC1(C(=O)[N-]S(=O)(=O)CC2=CC=C(C)C=C2)CC1	REAL250004862906	0	37	-1.0	-53.66	322.38	4.77	-48.89
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CCC2CCC2)C=C1	REAL250004862907	0	40	-1.0	-50.72	339.37	5.62	-45.10
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=COCC2)C=C1	REAL250004862908	0	33	-1.0	-52.90	297.40	2.63	-50.27
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)C2CC2)C=C1	REAL250004862909	0	37	-1.0	-51.71	319.49	4.86	-46.85
CCC1(C(=O)[N-]S(=O)(=O)CC2=CC=C(C)C=C2)CCC1	REAL250004862910	0	40	-1.0	-53.90	333.39	5.07	-48.83
CCOCCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862911	0	37	-1.0	-48.44	325.18	2.81	-45.63
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(C)CCC2)C=C1	REAL250004862912	0	37	-1.0	-52.94	315.01	4.57	-48.37
C=CCCCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862913	0	37	-1.0	-50.36	325.46	4.88	-45.48
CCCC1(C(=O)[N-]S(=O)(=O)CC2=CC=C(C)C=C2)CC1	REAL250004862914	0	40	-1.0	-54.14	344.05	5.51	-48.63
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=CCCC2)C=C1	REAL250004862915	0	35	-1.0	-54.59	307.70	4.68	-49.91
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=CN(C)C=C2)C=C1	REAL250004862916	0	35	-1.0	-60.46	316.45	4.70	-55.76
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C=C2CCC2)C=C1	REAL250004862917	0	35	-1.0	-54.29	308.82	4.76	-49.53
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(C)CCCO2)C=C1	REAL250004862918	0	38	-1.0	-54.23	324.35	2.94	-51.29
CCC1(C(=O)[N-]S(=O)(=O)CC2=CC=C(C)C=C2)COC1	REAL250004862919	0	38	-1.0	-52.85	324.85	2.68	-50.17
COCC(C)CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862920	0	40	-1.0	-51.26	340.82	3.21	-48.05
CCC1(C)CC1C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862921	0	40	-1.0	-52.92	333.84	5.30	-47.62
CC=C(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862922	0	34	-1.0	-53.94	300.08	4.14	-49.80
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC23CCC3)C=C1	REAL250004862923	0	38	-1.0	-53.19	327.48	5.48	-47.71
CCC(CC)CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862924	0	42	-1.0	-50.84	340.24	5.27	-45.57
CCC(=CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1)CC	REAL250004862925	0	40	-1.0	-51.94	339.42	5.50	-46.44
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(C(C)C)CC2)C=C1	REAL250004862926	0	40	-1.0	-54.26	335.50	5.12	-49.14
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CCSC2)C=C1	REAL250004862927	0	35	-1.0	-47.10	314.44	4.35	-42.75
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC(C)C2)C=C1	REAL250004862928	0	37	-1.0	-52.19	317.38	4.70	-47.49
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(C)CC2)C=C1	REAL250004862929	0	34	-1.0	-52.64	299.86	4.24	-48.40
CSC=CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862930	0	32	-1.0	-51.76	305.30	3.68	-48.08
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)C=C1	REAL250004862931	0	37	-1.0	-51.88	316.78	4.71	-47.17
COCC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862932	0	40	-1.0	-49.33	341.68	3.17	-46.16
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC2=CC=CO2)C=C1	REAL250004862933	0	34	-1.0	-52.62	310.41	3.89	-48.73
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CCCCO2)C=C1	REAL250004862934	0	38	-1.0	-54.97	323.90	4.04	-50.93
CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=C(C)C=C2)CCC1	REAL250004862935	0	38	-1.0	-53.98	323.95	5.30	-48.68
CCC(C)OCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862936	0	40	-1.0	-53.83	345.26	4.53	-49.30
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC2(C)C)C=C1	REAL250004862937	0	37	-1.0	-51.84	316.77	4.71	-47.13
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(C)COC2)C=C1	REAL250004862938	0	35	-1.0	-48.23	306.89	1.89	-46.34
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CCCC2C)C=C1	REAL250004862939	0	40	-1.0	-52.35	328.74	5.12	-47.23
CC1=CC=C(CS(=O)(=O)[N-]C(=O)COC(C)(C)C)C=C1	REAL250004862940	0	40	-1.0	-54.03	338.53	4.12	-49.91
C#CCCCCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862941	0	38	-1.0	-50.26	339.92	5.62	-44.64
COCC1(C(=O)[N-]S(=O)(=O)CC2=CC=C(C)C=C2)CC1	REAL250004862942	0	38	-1.0	-55.74	330.71	3.98	-51.76
CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=C(C)C=C2)OC=N1	REAL250004862943	0	33	-1.0	-52.00	302.38	0.35	-51.65
C#CCOCCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862944	0	36	-1.0	-49.20	330.96	3.35	-45.85
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CCC(C)C2)C=C1	REAL250004862945	0	40	-1.0	-52.32	333.32	5.25	-47.07
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=CN=CN=C2)C=C1	REAL250004862946	0	32	-1.0	-47.46	297.19	3.19	-44.27
CCC(C)(CC)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862947	0	42	-1.0	-53.09	340.24	4.93	-48.16
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=CCOCC2)C=C1	REAL250004862948	0	36	-1.0	-53.36	314.35	2.96	-50.40
CC#CCCCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862949	0	38	-1.0	-52.78	340.25	5.79	-46.99
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(C)CCOC2)C=C1	REAL250004862950	0	38	-1.0	-49.11	323.12	2.57	-46.54
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2C=CCCC2)C=C1	REAL250004862951	0	38	-1.0	-52.04	323.26	5.22	-46.82
COC1(C(=O)[N-]S(=O)(=O)CC2=CC=C(C)C=C2)CCC1	REAL250004862952	0	38	-1.0	-51.65	325.04	2.86	-48.79
CC(=O)NCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862953	0	34	-1.0	-48.26	308.02	0.46	-47.80
COC(C)CCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862954	0	40	-1.0	-51.70	344.36	3.38	-48.32
CCC(C)C(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862955	0	42	-1.0	-50.62	342.23	5.23	-45.39
C#CCCCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862956	0	35	-1.0	-51.94	318.43	4.83	-47.11
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC2(C)CC2)C=C1	REAL250004862957	0	37	-1.0	-50.43	320.58	4.77	-45.66
CCC(C)CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862958	0	39	-1.0	-50.16	326.10	4.77	-45.39
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004862959	0	34	-1.0	-52.53	301.54	4.23	-48.30
CC1=CC(C(=O)[N-]S(=O)(=O)CC2=CC=C(C)C=C2)=CO1	REAL250004862960	0	34	-1.0	-55.80	311.92	3.90	-51.90
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC2=NNC=C2)C=C1	REAL250004862961	0	34	-1.0	-58.21	308.72	2.20	-56.01
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2COC(C)C2)C=C1	REAL250004862962	0	38	-1.0	-51.51	324.82	2.88	-48.63
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(F)C(C)C)C=C1	REAL250004862963	0	36	-1.0	-50.93	316.91	4.10	-46.83
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC2=COC=C2)C=C1	REAL250004862964	0	34	-1.0	-51.85	310.40	3.71	-48.14
COC(C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1)C(C)C	REAL250004862965	0	40	-1.0	-53.29	335.77	4.46	-48.83
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(F)CCCC2)C=C1	REAL250004862966	0	37	-1.0	-50.68	319.62	4.68	-46.00
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)C=C1	REAL250004862967	0	34	-1.0	-52.53	301.55	4.23	-48.30
CC(=O)CCCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862968	0	38	-1.0	-59.55	335.85	4.23	-55.32
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=CC=NC=N2)C=C1	REAL250004862969	0	32	-1.0	-52.22	298.12	3.08	-49.14
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CCC(F)C2)C=C1	REAL250004862970	0	37	-1.0	-48.95	320.05	4.74	-44.21
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(F)CCC2)C=C1	REAL250004862971	0	34	-1.0	-50.27	302.80	4.10	-46.17
CCCCC(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862972	0	42	-1.0	-51.23	351.32	5.61	-45.62
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=CN=NN2C)C=C1	REAL250004862973	0	33	-1.0	-46.34	301.23	1.92	-44.42
COC(C)(C)CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862974	0	40	-1.0	-53.45	332.20	3.87	-49.58
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=NC=CS2)C=C1	REAL250004862975	0	30	-1.0	-53.50	293.72	2.12	-51.38
CCC(C)(OC)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862977	0	40	-1.0	-50.66	332.68	3.01	-47.65
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CCC(F)F)C=C1	REAL250004862978	0	33	-1.0	-49.34	303.81	3.81	-45.53
CC=C(CC)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862979	0	37	-1.0	-54.29	321.05	4.84	-49.45
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC2OCCO2)C=C1	REAL250004862980	0	36	-1.0	-53.31	316.78	2.20	-51.11
COC(C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1)C1CC1	REAL250004862981	0	38	-1.0	-52.73	332.44	4.44	-48.29
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C[C@H]2CCOC2)C=C1	REAL250004862982	0	38	-1.0	-50.73	324.36	2.88	-47.85
CSC1(C(=O)[N-]S(=O)(=O)CC2=CC=C(C)C=C2)CC1	REAL250004862983	0	35	-1.0	-50.97	324.66	4.62	-46.35
CCC(C)CCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862984	0	42	-1.0	-50.50	348.44	5.49	-45.01
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC(C)(C)C2)C=C1	REAL250004862985	0	40	-1.0	-52.11	331.46	5.04	-47.07
CC1=CC=C(CS(=O)(=O)[N-]C(=O)COC(F)F)C=C1	REAL250004862986	0	31	-1.0	-50.83	293.97	2.38	-48.45
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=NN(C)N=C2)C=C1	REAL250004862987	0	33	-1.0	-53.45	306.03	1.20	-52.25
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862988	0	37	-1.0	-52.72	322.95	4.99	-47.73
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC2(F)F)C=C1	REAL250004862989	0	31	-1.0	-49.90	293.16	3.71	-46.19
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CCCC(C)C)C=C1	REAL250004862990	0	42	-1.0	-50.44	351.71	5.60	-44.84
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=NSC=C2)C=C1	REAL250004862991	0	30	-1.0	-55.67	292.27	2.52	-53.15
C#CCOC(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862992	0	36	-1.0	-55.76	330.23	4.24	-51.52
CCC(C)=CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862993	0	37	-1.0	-52.37	320.66	4.80	-47.57
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862994	0	37	-1.0	-51.12	318.84	4.37	-46.75
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CSC2CC2)C=C1	REAL250004862995	0	35	-1.0	-51.80	324.76	4.92	-46.88
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)C=C1	REAL250004862996	0	38	-1.0	-53.28	333.73	5.80	-47.48
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862997	0	40	-1.0	-51.96	339.24	5.07	-46.89
CCC1CC1C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004862998	0	37	-1.0	-52.69	322.95	4.99	-47.70
CCCC(OC)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004863001	0	40	-1.0	-52.39	345.23	4.35	-48.04
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=NN(C)C=C2)C=C1	REAL250004863002	0	34	-1.0	-61.95	311.14	2.83	-59.12
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004863003	0	40	-1.0	-52.60	344.45	5.77	-46.83
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=CN=CS2)C=C1	REAL250004863004	0	30	-1.0	-52.07	293.43	2.23	-49.84
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CCCC2CC2)C=C1	REAL250004863005	0	40	-1.0	-50.45	344.26	5.88	-44.57
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC2CC2C)C=C1	REAL250004863006	0	37	-1.0	-51.16	321.96	4.98	-46.18
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=CN(C)N=N2)C=C1	REAL250004863007	0	33	-1.0	-56.02	306.64	1.36	-54.66
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=CN=CN2C)C=C1	REAL250004863008	0	34	-1.0	-54.22	306.42	4.69	-49.53
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004863009	0	38	-1.0	-50.50	333.54	5.06	-45.44
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(CCF)CC2)C=C1	REAL250004863010	0	37	-1.0	-50.63	329.14	4.88	-45.75
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)(C)C2CC2)C=C1	REAL250004863011	0	40	-1.0	-52.82	333.61	5.22	-47.60
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)C2CCC2)C=C1	REAL250004863012	0	40	-1.0	-51.50	336.50	5.40	-46.10
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])C=C1	REAL250004863013	0	33	-1.0	-46.34	309.12	3.91	-42.43
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC23CC3)C=C1	REAL250004863014	0	35	-1.0	-52.99	312.61	5.02	-47.97
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(F)=C2CCC2)C=C1	REAL250004863015	0	35	-1.0	-52.18	315.12	4.83	-47.35
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(C)CC2F)C=C1	REAL250004863016	0	34	-1.0	-56.72	304.56	4.33	-52.39
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004863017	0	40	-1.0	-50.53	334.92	4.89	-45.64
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(F)CC2)C=C1	REAL250004863018	0	31	-1.0	-49.92	286.83	3.61	-46.31
COC1(C(=O)[N-]S(=O)(=O)CC2=CC=C(C)C=C2)CC1	REAL250004863019	0	35	-1.0	-50.65	310.27	2.79	-47.86
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CCC(=O)C2)C=C1	REAL250004863020	0	36	-1.0	-48.68	316.67	3.74	-44.94
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(CF)CCC2)C=C1	REAL250004863021	0	37	-1.0	-55.12	320.23	4.96	-50.16
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CCCCC#N)C=C1	REAL250004863022	0	37	-1.0	-50.90	333.50	4.83	-46.07
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(CF)CC2)C=C1	REAL250004863023	0	34	-1.0	-55.27	304.06	4.63	-50.64
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC3)C=C1	REAL250004863024	0	36	-1.0	-53.95	316.45	2.77	-51.18
CCCC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004863025	0	42	-1.0	-52.52	345.80	5.23	-47.29
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC3CC3C2)C=C1	REAL250004863026	0	38	-1.0	-52.10	323.89	5.38	-46.72
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CCC2(C)C)C=C1	REAL250004863027	0	40	-1.0	-51.65	332.13	5.10	-46.55
CCCC=CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004863028	0	37	-1.0	-52.61	325.82	4.92	-47.69
CC1=COC=C1C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004863029	0	34	-1.0	-55.42	308.88	3.72	-51.70
COC1CC(C(=O)[N-]S(=O)(=O)CC2=CC=C(C)C=C2)C1	REAL250004863030	0	38	-1.0	-51.36	329.76	3.03	-48.33
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)CF)C=C1	REAL250004863031	0	33	-1.0	-45.74	296.18	3.55	-42.19
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2COC(=O)N2)C=C1	REAL250004863032	0	33	-1.0	-49.76	302.08	-0.63	-50.39
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3COC[C@@H]32)C=C1	REAL250004863033	0	36	-1.0	-51.80	315.70	2.91	-48.89
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)C=C1	REAL250004863034	0	38	-1.0	-52.04	323.91	5.39	-46.65
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)C=C1	REAL250004863035	0	38	-1.0	-51.90	328.74	5.44	-46.46
CC1=NOC=C1C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004863036	0	33	-1.0	-49.03	303.77	3.09	-45.94
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)O2)C=C1	REAL250004863037	0	34	-1.0	-55.71	308.15	4.01	-51.70
CCOC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004863038	0	40	-1.0	-55.27	337.95	4.11	-51.16
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=CC=CN=N2)C=C1	REAL250004863039	0	32	-1.0	-56.26	298.15	2.17	-54.09
COCC=CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004863040	0	35	-1.0	-53.81	316.59	2.42	-51.39
CC1=CON=C1C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004863041	0	33	-1.0	-57.12	303.00	2.96	-54.16
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=NN(C)N=N2)C=C1	REAL250004863042	0	32	-1.0	-54.91	300.96	0.75	-54.16
CC1=COC(C(=O)[N-]S(=O)(=O)CC2=CC=C(C)C=C2)=C1	REAL250004863043	0	34	-1.0	-55.22	311.60	3.76	-51.46
CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=C(C)C=C2)NC=N1	REAL250004863044	0	34	-1.0	-52.70	306.41	3.09	-49.61
CCCC(CC)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004863045	0	42	-1.0	-50.49	345.67	6.10	-44.39
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004863046	0	40	-1.0	-48.29	331.50	4.96	-43.33
CC1=CC=C(CS(=O)(=O)[N-]C(=O)COC2CC2)C=C1	REAL250004863047	0	35	-1.0	-54.03	314.59	3.77	-50.26
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC(C)CO2)C=C1	REAL250004863048	0	38	-1.0	-55.25	326.45	3.85	-51.40
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)C=C1	REAL250004863049	0	38	-1.0	-52.75	324.33	5.71	-47.04
C#CCSCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004863050	0	33	-1.0	-52.80	319.96	4.62	-48.18
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=NC=CC=N2)C=C1	REAL250004863051	0	32	-1.0	-61.69	298.75	2.47	-59.22
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC2=CON=C2)C=C1	REAL250004863052	0	33	-1.0	-49.65	304.64	3.16	-46.49
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)C=C1	REAL250004863053	0	38	-1.0	-54.78	325.45	5.36	-49.42
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(C)C=CCC2)C=C1	REAL250004863054	0	38	-1.0	-52.64	325.04	5.08	-47.56
C=CC(CC)CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004863055	0	40	-1.0	-49.23	341.19	5.33	-43.90
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=CC=C(F)O2)C=C1	REAL250004863056	0	31	-1.0	-48.75	296.13	3.18	-45.57
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(C)CC=CC2)C=C1	REAL250004863057	0	38	-1.0	-51.76	324.81	5.06	-46.70
CNC(=O)CCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004863058	0	37	-1.0	-51.47	329.26	1.08	-50.39
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CCC2(C)CC2)C=C1	REAL250004863059	0	40	-1.0	-50.71	339.11	5.46	-45.25
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CCC2F)C=C1	REAL250004863060	0	34	-1.0	-51.05	303.02	4.15	-46.90
COC1(CC(=O)[N-]S(=O)(=O)CC2=CC=C(C)C=C2)CC1	REAL250004863061	0	38	-1.0	-54.73	330.30	4.26	-50.47
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)C=C1	REAL250004863062	0	34	-1.0	-54.65	308.20	4.36	-50.29
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)(C)CF)C=C1	REAL250004863063	0	36	-1.0	-46.18	315.08	4.06	-42.12
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC=CCO2)C=C1	REAL250004863064	0	36	-1.0	-54.44	315.72	3.91	-50.53
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC2CC(F)C2)C=C1	REAL250004863065	0	37	-1.0	-53.34	324.08	4.92	-48.42
C=C(C)CCCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250004863066	0	40	-1.0	-50.47	347.10	5.55	-44.92
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(N(C)C)C=N1	REAL250004880461	0	36	-1.0	-58.47	323.16	2.05	-56.42
C#CCCCS(=O)(=O)[N-]C(=O)C1=NC(C)=C(C)N=C1C	REAL250004880462	0	36	-1.0	-54.42	320.48	1.49	-52.93
C#CCCCS(=O)(=O)[N-]C(=O)C1CC12CCOC2	REAL250004880463	0	34	-1.0	-50.85	301.00	1.87	-48.98
C#CCCCS(=O)(=O)[N-]C(=O)C1=CCOCC1	REAL250004880464	0	31	-1.0	-52.29	281.81	1.33	-50.96
C#CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(CC)C=C1	REAL250004880465	0	38	-1.0	-50.33	340.01	5.57	-44.76
C#CCCCS(=O)(=O)[N-]C(=O)C1(C(=O)OC)CC1	REAL250004880466	0	32	-1.0	-49.51	300.18	2.87	-46.64
C#CCCCS(=O)(=O)[N-]C(=O)CCCC#CC	REAL250004880467	0	33	-1.0	-51.73	307.72	4.17	-47.56
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C2CC2)O1	REAL250004880468	0	35	-1.0	-51.86	323.30	1.06	-50.80
C#CCCCS(=O)(=O)[N-]C(=O)C1(C)CCOC1	REAL250004880469	0	33	-1.0	-48.03	290.69	0.93	-47.10
C#CCCCS(=O)(=O)[N-]C(=O)C(C)CCC(C)(C)C	REAL250004880470	0	43	-1.0	-50.38	352.52	4.90	-45.48
C#CCCCS(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004880471	0	33	-1.0	-50.69	290.77	3.58	-47.11
C#CCCCS(=O)(=O)[N-]C(=O)C1=COC(C(N)=O)=C1	REAL250004880472	0	30	-1.0	-56.74	295.63	-1.71	-58.45
C#CCCCS(=O)(=O)[N-]C(=O)C1CC2(CC(C#N)C2)C1	REAL250004880473	0	37	-1.0	-56.93	332.23	4.56	-52.37
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2C=CNC2=N1	REAL250004880474	0	32	-1.0	-59.75	301.81	2.72	-57.03
C#CCCCS(=O)(=O)[N-]C(=O)C1=CSN=C1C	REAL250004880475	0	28	-1.0	-46.55	276.84	1.68	-44.87
C#CCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(CC)=C1	REAL250004880476	0	35	-1.0	-60.64	319.97	2.43	-58.21
C#CCCCS(=O)(=O)[N-]C(=O)C1COCCN1C	REAL250004880477	0	35	-1.0	-49.57	303.79	-1.16	-50.73
C#CCCCS(=O)(=O)[N-]C(=O)C1(C)CCCOC1	REAL250004880478	0	36	-1.0	-53.43	305.34	1.80	-51.63
C#CCCCCCC(=O)[N-]S(=O)(=O)CCCC#C	REAL250004880479	0	36	-1.0	-50.77	328.89	4.78	-45.99
C#CCCCS(=O)(=O)[N-]C(=O)C1CC(C)CC(C)C1	REAL250004880480	0	41	-1.0	-51.25	333.92	4.66	-46.59
C#CCCCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)C1	REAL250004880481	0	38	-1.0	-51.03	321.35	4.17	-46.86
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN(CCC)N=C1	REAL250004880482	0	35	-1.0	-52.40	322.17	2.87	-49.53
C#CCCCS(=O)(=O)[N-]C(=O)CCC(C)OC	REAL250004880483	0	35	-1.0	-50.49	311.82	1.76	-48.73
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1C1CC1	REAL250004880484	0	35	-1.0	-52.42	316.73	4.04	-48.38
C#CCCCS(=O)(=O)[N-]C(=O)[C@@H](C)C1=CC=CC=C1	REAL250004880485	0	35	-1.0	-51.22	314.05	4.65	-46.57
C#CCCCS(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=CC=C1	REAL250004880486	0	35	-1.0	-51.22	314.02	4.65	-46.57
C#CCCCS(=O)(=O)[N-]C(=O)C1CCOC(CC)C1	REAL250004880487	0	39	-1.0	-50.53	332.30	2.87	-47.66
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN(CC(C)C)N=C1	REAL250004880488	0	38	-1.0	-52.20	337.52	3.68	-48.52
C#CCCCS(=O)(=O)[N-]C(=O)C(C)C(C)CC	REAL250004880489	0	37	-1.0	-49.36	309.70	3.60	-45.76
C#CCCCS(=O)(=O)[N-]C(=O)CCCOC(C)C	REAL250004880490	0	38	-1.0	-51.06	334.41	2.70	-48.36
C#CCCCS(=O)(=O)[N-]C(=O)C1=NN2CCCOC2=C1	REAL250004880491	0	34	-1.0	-58.68	311.77	0.27	-58.41
C#CCCCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2C1	REAL250004880492	0	36	-1.0	-50.93	319.45	5.19	-45.74
C#CCCCS(=O)(=O)[N-]C(=O)CC1(OC)CCC1	REAL250004880493	0	36	-1.0	-52.68	310.33	2.12	-50.56
C#CCCCS(=O)(=O)[N-]C(=O)C1CCCOC1C	REAL250004880494	0	36	-1.0	-47.77	307.15	1.97	-45.80
C#CCCCS(=O)(=O)[N-]C(=O)CCC(C)(C)C(C)=O	REAL250004880495	0	39	-1.0	-59.16	332.83	3.33	-55.83
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CS1	REAL250004880496	0	26	-1.0	-49.56	282.80	2.98	-46.58
C#CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=NC=N1	REAL250004880497	0	33	-1.0	-49.94	307.68	2.96	-46.98
C#CCCCS(=O)(=O)[N-]C(=O)C1(C)CCCCC1	REAL250004880498	0	38	-1.0	-51.35	312.64	3.99	-47.36
C#CCCCS(=O)(=O)[N-]C(=O)C1=CSC(Cl)=C1	REAL250004880499	0	26	-1.0	-50.29	282.94	3.03	-47.26
C#CCCCS(=O)(=O)[N-]C(=O)C1CCC(OC)CC1	REAL250004880500	0	39	-1.0	-54.34	325.20	2.50	-51.84
C#CCCCS(=O)(=O)[N-]C(=O)CC1=CN(CC)N=C1	REAL250004880501	0	35	-1.0	-52.93	321.47	2.79	-50.14
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN(C(C)C)N=C1	REAL250004880502	0	35	-1.0	-52.98	319.31	2.63	-50.35
C#CCCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1CC	REAL250004880503	0	38	-1.0	-51.24	332.86	5.28	-45.96
C#CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C(C)=O)C1(C)C	REAL250004880504	0	40	-1.0	-59.24	330.32	4.41	-54.83
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1OC	REAL250004880505	0	36	-1.0	-60.19	323.46	4.61	-55.58
C#CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CN1	REAL250004880506	0	31	-1.0	-54.06	292.17	2.54	-51.52
C#CCCCS(=O)(=O)[N-]C(=O)C1CN(C(C)=O)C1	REAL250004880507	0	33	-1.0	-50.79	305.14	0.94	-49.85
C#CCCCS(=O)(=O)[N-]C(=O)C1=COC(C)=C1	REAL250004880508	0	29	-1.0	-54.77	279.39	2.28	-52.49
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CCOC	REAL250004880509	0	36	-1.0	-48.84	329.16	1.61	-47.23
C#CCCCS(=O)(=O)[N-]C(=O)C(C)(C=C)CCOC	REAL250004880510	0	39	-1.0	-53.19	333.82	2.69	-50.50
C#CCCCS(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004880511	0	29	-1.0	-57.17	276.20	0.58	-56.59
C#CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](CC)CC1	REAL250004880512	0	41	-1.0	-50.53	338.36	4.95	-45.58
C#CCCCS(=O)(=O)[N-]C(=O)C1CC1(C)C(C)C	REAL250004880513	0	38	-1.0	-51.00	316.00	4.16	-46.84
C#CCCCS(=O)(=O)[N-]C(=O)C1=NN(CCOC)C=C1	REAL250004880514	0	36	-1.0	-58.42	333.57	1.12	-57.30
C#CCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(OC)=C1	REAL250004880515	0	33	-1.0	-57.89	302.33	-0.45	-58.34
C#CCCCS(=O)(=O)[N-]C(=O)C1COC(C)C1	REAL250004880516	0	33	-1.0	-47.42	292.48	1.26	-46.16
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC	REAL250004880517	0	32	-1.0	-50.02	295.48	2.56	-47.46
C#CCCCS(=O)(=O)[N-]C(=O)C1=CCCCCC1	REAL250004880518	0	36	-1.0	-53.82	305.71	4.35	-49.47
C#CCCCS(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004880519	0	29	-1.0	-50.86	277.86	2.09	-48.77
C#CCCCS(=O)(=O)[N-]C(=O)CCN1C=CN=N1	REAL250004880520	0	31	-1.0	-48.30	293.32	0.88	-47.42
C#CCCCS(=O)(=O)[N-]C(=O)C(OC)C(C)C	REAL250004880521	0	35	-1.0	-51.78	309.20	2.52	-49.26
C#CCCCS(=O)(=O)[N-]C(=O)C1CCN(C)C1=O	REAL250004880522	0	33	-1.0	-56.62	299.11	1.11	-55.51
C#CCCCS(=O)(=O)[N-]C(=O)C1CCCC1(C)C	REAL250004880523	0	38	-1.0	-51.62	315.81	4.01	-47.61
C#CCCCS(=O)(=O)[N-]C(=O)CC(C)(C)CC(C)=O	REAL250004880524	0	39	-1.0	-54.71	325.60	3.54	-51.17
C#CCCCS(=O)(=O)[N-]C(=O)C1=C2C=NC=CN2N=C1	REAL250004880525	0	31	-1.0	-54.40	296.61	1.38	-53.02
C#CCCCS(=O)(=O)[N-]C(=O)CC1CC(OCC)C1	REAL250004880526	0	39	-1.0	-53.67	340.25	3.16	-50.51
C#CCCCS(=O)(=O)[N-]C(=O)C1(C)CNC(=O)C1	REAL250004880527	0	33	-1.0	-46.44	297.52	-0.81	-47.25
C#CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=NN1C	REAL250004880528	0	35	-1.0	-48.07	318.78	2.47	-45.60
C#CCCCS(=O)(=O)[N-]C(=O)C1(F)CCCC1	REAL250004880529	0	32	-1.0	-49.35	287.09	3.05	-46.30
C#CCCCS(=O)(=O)[N-]C(=O)C1=COC(CC)=N1	REAL250004880530	0	31	-1.0	-54.13	295.46	-0.53	-54.66
C#CCCCS(=O)(=O)[N-]C(=O)C1=COC(OCC)=N1	REAL250004880531	0	32	-1.0	-52.30	306.78	-2.12	-54.42
C#CCCCS(=O)(=O)[N-]C(=O)CC1C=CCCC1	REAL250004880532	0	36	-1.0	-51.55	309.26	4.27	-47.28
C#CCCCS(=O)(=O)[N-]C(=O)CCCC(C)=O	REAL250004880533	0	33	-1.0	-58.57	303.31	2.61	-55.96
C#CCCCS(=O)(=O)[N-]C(=O)CC1CCCC1C	REAL250004880534	0	38	-1.0	-50.30	314.70	4.16	-46.14
C#CCCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1	REAL250004880535	0	35	-1.0	-51.25	314.04	4.65	-46.60
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004880536	0	27	-1.0	-50.80	265.58	1.45	-49.35
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(OCC)C=N1	REAL250004880537	0	34	-1.0	-49.61	319.41	-0.81	-50.42
C#CCCCS(=O)(=O)[N-]C(=O)CC1CC1(Cl)Cl	REAL250004880538	0	29	-1.0	-48.91	299.50	3.70	-45.21
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C)=N1	REAL250004880539	0	34	-1.0	-58.02	313.69	2.92	-55.10
C#CCCCS(=O)(=O)[N-]C(=O)C1CCC(F)C1	REAL250004880540	0	32	-1.0	-52.54	287.16	3.13	-49.41
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1C	REAL250004880541	0	33	-1.0	-50.62	309.17	4.39	-46.23
C#CCCCS(=O)(=O)[N-]C(=O)C1CCCC(F)(F)C1	REAL250004880542	0	35	-1.0	-49.03	310.40	3.81	-45.22
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C#N)=C1	REAL250004880543	0	33	-1.0	-52.61	314.71	4.44	-48.17
C#CCCCS(=O)(=O)[N-]C(=O)C1(COCC)CC1	REAL250004880544	0	36	-1.0	-54.28	320.04	3.35	-50.93
C#CCCCS(=O)(=O)[N-]C(=O)C1OC(C)CC1C	REAL250004880545	0	36	-1.0	-55.27	308.65	3.31	-51.96
C#CCCCS(=O)(=O)[N-]C(=O)COC1=CSC=C1	REAL250004880546	0	30	-1.0	-52.09	296.86	2.90	-49.19
C#CCCCS(=O)(=O)[N-]C(=O)C1CCCCC1CC	REAL250004880547	0	41	-1.0	-49.74	327.26	4.65	-45.09
C#CCCCS(=O)(=O)[N-]C(=O)C1CC[NH+](C2CC2)CC1	REAL250004880548	0	42	0.0	-57.65	347.48	4.91	-52.74
C#CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004880549	0	29	-1.0	-50.08	280.25	2.83	-47.25
C#CCCCS(=O)(=O)[N-]C(=O)C(C)CCCC	REAL250004880550	0	37	-1.0	-50.05	318.78	3.98	-46.07
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN=NN1C	REAL250004880551	0	28	-1.0	-46.12	268.69	0.30	-45.82
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1C	REAL250004880552	0	32	-1.0	-50.53	304.62	4.60	-45.93
C#CCCCS(=O)(=O)[N-]C(=O)C1CCCOCC1	REAL250004880553	0	36	-1.0	-50.71	302.89	1.94	-48.77
C#CCCCS(=O)(=O)[N-]C(=O)CC(C)(C)OC	REAL250004880554	0	35	-1.0	-52.11	299.16	2.22	-49.89
C#CCCCS(=O)(=O)[N-]C(=O)C1=NC=CS1	REAL250004880555	0	25	-1.0	-52.05	261.19	0.50	-51.55
C#CCCCS(=O)(=O)[N-]C(=O)C1=NC(C)=C(C)S1	REAL250004880556	0	31	-1.0	-57.19	301.56	1.83	-55.36
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C#N)=C1	REAL250004880557	0	30	-1.0	-44.75	296.18	2.74	-42.01
C#CCCCS(=O)(=O)[N-]C(=O)CC1CCC(F)(F)C1	REAL250004880558	0	35	-1.0	-47.04	313.49	3.95	-43.09
C#CCCCS(=O)(=O)[N-]C(=O)CC(C)(C)C#N	REAL250004880559	0	32	-1.0	-41.19	289.58	2.56	-38.63
C#CCCCS(=O)(=O)[N-]C(=O)C1CCC(F)(F)C1	REAL250004880560	0	32	-1.0	-47.52	293.97	3.20	-44.32
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(CC)OC=C1	REAL250004880561	0	32	-1.0	-53.29	296.97	2.98	-50.31
C#CCCCS(=O)(=O)[N-]C(=O)CC(C)(C)C(F)(F)F	REAL250004880562	0	34	-1.0	-41.87	305.25	3.19	-38.68
C#CCCCS(=O)(=O)[N-]C(=O)CC1CCCOC1	REAL250004880563	0	36	-1.0	-51.14	307.95	2.00	-49.14
C#CCCCS(=O)(=O)[N-]C(=O)CCC1=CN=CC=N1	REAL250004880564	0	33	-1.0	-50.85	307.48	1.30	-49.55
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C)C=C1	REAL250004880565	0	33	-1.0	-59.17	299.11	3.50	-55.67
C#CCCCS(=O)(=O)[N-]C(=O)C1CCOCC1C	REAL250004880566	0	36	-1.0	-50.14	306.95	1.80	-48.34
C#CCCCS(=O)(=O)[N-]C(=O)C1CC2CCCC(C2)C1	REAL250004880567	0	42	-1.0	-52.05	333.65	5.07	-46.98
C#CCCCS(=O)(=O)[N-]C(=O)C1=NSC(C)=C1	REAL250004880568	0	28	-1.0	-54.55	281.68	1.71	-52.84
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)OC=C1	REAL250004880569	0	35	-1.0	-53.99	316.96	3.61	-50.38
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN=CC(CC)=C1	REAL250004880570	0	34	-1.0	-51.71	312.65	3.17	-48.54
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(N(C)C)=C1	REAL250004880571	0	37	-1.0	-57.19	327.24	3.96	-53.23
C#CCCCS(=O)(=O)[N-]C(=O)C1=COC(C2CC2)=N1	REAL250004880572	0	32	-1.0	-54.44	305.45	0.28	-54.16
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)O1	REAL250004880573	0	31	-1.0	-48.45	302.88	2.12	-46.33
C#CCCCS(=O)(=O)[N-]C(=O)CCOCC(F)F	REAL250004880574	0	32	-1.0	-49.68	305.65	1.50	-48.18
C#CCCCS(=O)(=O)[N-]C(=O)CC1CCC(=O)C1C	REAL250004880575	0	37	-1.0	-46.90	323.94	3.44	-43.46
C#CCCCS(=O)(=O)[N-]C(=O)C1CC2=CC=C(F)C=C21	REAL250004880576	0	33	-1.0	-50.02	308.80	4.75	-45.27
C#CCCCS(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004880577	0	28	-1.0	-48.33	271.27	2.18	-46.15
C#CCCCS(=O)(=O)[N-]C(=O)CC1OCCCO1	REAL250004880578	0	34	-1.0	-51.47	302.44	1.48	-49.99
C#CCCCS(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004880579	0	31	-1.0	-52.10	284.24	0.58	-51.52
C#CCCCS(=O)(=O)[N-]C(=O)C(OC)C1CC1	REAL250004880580	0	33	-1.0	-53.31	297.36	2.69	-50.62
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(C)=C1	REAL250004880581	0	31	-1.0	-50.83	291.51	2.38	-48.45
C#CCCCS(=O)(=O)[N-]C(=O)C(C)(C)C(F)F	REAL250004880582	0	31	-1.0	-46.64	287.17	2.54	-44.10
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN(C(C)(C)C)N=N1	REAL250004880583	0	37	-1.0	-54.27	334.28	1.70	-52.57
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C#N)N(C)N=C1	REAL250004880584	0	30	-1.0	-52.18	297.51	1.33	-50.85
C#CCCCS(=O)(=O)[N-]C(=O)C1(OC)CCCC1	REAL250004880585	0	36	-1.0	-50.66	306.73	1.96	-48.70
C#CCCCS(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=C1	REAL250004880586	0	34	-1.0	-58.12	315.81	4.37	-53.75
C#CCCCS(=O)(=O)[N-]C(=O)C1=NC=C(C)C=C1OC	REAL250004880587	0	35	-1.0	-62.92	319.54	2.68	-60.24
C#CCCCS(=O)(=O)[N-]C(=O)C(OC)C(C)CC	REAL250004880588	0	38	-1.0	-51.20	324.24	3.77	-47.43
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN=CC(OC)=N1	REAL250004880589	0	31	-1.0	-49.43	297.61	-1.73	-51.16
C#CCCCS(=O)(=O)[N-]C(=O)C[C@H]1CCOC1	REAL250004880590	0	33	-1.0	-49.52	291.82	1.25	-48.27
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(Cl)OC=C1	REAL250004880591	0	26	-1.0	-52.16	272.16	2.01	-50.15
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1Cl	REAL250004880592	0	32	-1.0	-54.11	308.67	4.69	-49.42
C#CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(OC)C=N1	REAL250004880593	0	35	-1.0	-55.79	320.16	1.77	-54.02
C#CCCCS(=O)(=O)[N-]C(=O)CCC(C)CC	REAL250004880594	0	37	-1.0	-49.30	315.90	3.86	-45.44
C#CCCCS(=O)(=O)[N-]C(=O)C1(OCC)CCCC1	REAL250004880595	0	39	-1.0	-50.75	328.44	2.94	-47.81
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(CC(N)=O)OC=C1	REAL250004880596	0	33	-1.0	-59.49	313.23	-0.95	-60.44
C#CCCCS(=O)(=O)[N-]C(=O)C1=C2CCCC2=CO1	REAL250004880597	0	33	-1.0	-56.77	302.56	3.37	-53.40
C#CCCCS(=O)(=O)[N-]C(=O)C1=C2CCOCC2=CO1	REAL250004880598	0	34	-1.0	-55.59	309.11	1.47	-54.12
C#CCCCS(=O)(=O)[N-]C(=O)C1CCOC1CC	REAL250004880599	0	36	-1.0	-50.81	308.65	1.91	-48.90
C#CCCCS(=O)(=O)[N-]C(=O)C1CCC(=O)N1C	REAL250004880600	0	33	-1.0	-50.71	296.67	1.12	-49.59
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C(C)C)=N1	REAL250004880601	0	37	-1.0	-54.36	335.86	0.88	-53.48
C#CCCCS(=O)(=O)[N-]C(=O)CCCCC(C)(C)C	REAL250004880602	0	43	-1.0	-49.02	356.84	5.16	-43.86
C#CCCCS(=O)(=O)[N-]C(=O)CCCOC(C)(C)C	REAL250004880603	0	41	-1.0	-51.16	348.44	3.09	-48.07
C#CCCCS(=O)(=O)[N-]C(=O)C1CC(C)(C)C1	REAL250004880604	0	35	-1.0	-50.68	298.92	3.42	-47.26
C#CCCCS(=O)(=O)[N-]C(=O)C1=CSC(C)=C1	REAL250004880605	0	29	-1.0	-54.06	287.77	3.23	-50.83
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C)C(C)=CO1	REAL250004880606	0	32	-1.0	-54.13	296.40	2.77	-51.36
C#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004880607	0	36	-1.0	-52.51	325.03	5.50	-47.01
C#CCCCS(=O)(=O)[N-]C(=O)C(C1CCC1)C1CCC1	REAL250004880608	0	42	-1.0	-50.90	347.90	6.09	-44.81
C#CCCCS(=O)(=O)[N-]C(=O)COC(F)F	REAL250004880609	0	26	-1.0	-50.02	261.43	0.76	-49.26
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(Cl)C=CS1	REAL250004880610	0	26	-1.0	-52.31	279.64	2.96	-49.35
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C(C)C)=C1	REAL250004880611	0	38	-1.0	-52.92	341.26	4.48	-48.44
C#CCCCS(=O)(=O)[N-]C(=O)COCC1=CC=NN1C	REAL250004880612	0	36	-1.0	-55.74	332.43	2.10	-53.64
C#CCCCS(=O)(=O)[N-]C(=O)C1(COC)CCC1	REAL250004880613	0	36	-1.0	-53.95	313.64	2.57	-51.38
C#CCCCS(=O)(=O)[N-]C(=O)C1=COC(CCC)=N1	REAL250004880614	0	34	-1.0	-53.51	316.96	0.24	-53.27
C#CCCCS(=O)(=O)[N-]C(=O)C1=COC(CC2CC2)=N1	REAL250004880615	0	35	-1.0	-53.62	327.08	1.01	-52.61
C#CCCCS(=O)(=O)[N-]C(=O)C1=NN(C)N=C1	REAL250004880616	0	28	-1.0	-52.04	273.49	-0.42	-52.46
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004880617	0	33	0.0	-59.54	305.18	5.44	-54.10
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN2C=NC=C2C=C1	REAL250004880617	1	32	-1.0	-49.41	301.75	4.93	-44.48
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C)OC=C1C	REAL250004880618	0	32	-1.0	-55.03	301.34	2.89	-52.14
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)C=CO1	REAL250004880619	0	35	-1.0	-55.16	315.96	3.42	-51.74
C#CCCCS(=O)(=O)[N-]C(=O)C(C)(C)CSC	REAL250004880620	0	35	-1.0	-48.13	317.32	3.40	-44.73
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1COC	REAL250004880621	0	36	-1.0	-57.60	330.94	0.85	-56.75
C#CCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(Cl)=C1	REAL250004880622	0	29	-1.0	-53.72	294.60	1.56	-52.16
C#CCCCS(=O)(=O)[N-]C(=O)C=CC1(C)CCOCC1	REAL250004880623	0	40	-1.0	-52.45	334.75	2.81	-49.64
C#CCCCS(=O)(=O)[N-]C(=O)C1(C)CC=CCC1	REAL250004880624	0	36	-1.0	-50.22	307.49	3.93	-46.29
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN(CC2CC2)N=N1	REAL250004880625	0	35	-1.0	-53.75	327.02	2.17	-51.58
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C)SC=C1	REAL250004880626	0	29	-1.0	-52.53	284.05	3.16	-49.37
C#CCCCS(=O)(=O)[N-]C(=O)C1=NN(C(C)C)C(C)=C1	REAL250004880627	0	38	-1.0	-61.54	340.12	3.24	-58.30
C#CCCCS(=O)(=O)[N-]C(=O)CCC1=NN(C)N=C1	REAL250004880628	0	34	-1.0	-50.80	315.38	1.10	-49.70
C#CCCCS(=O)(=O)[N-]C(=O)C(CC)CC(F)(F)F	REAL250004880629	0	34	-1.0	-43.67	307.59	4.04	-39.63
C#CCCCS(=O)(=O)[N-]C(=O)CC1CCC2CC21	REAL250004880630	0	36	-1.0	-49.77	308.72	4.43	-45.34
C#CCCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=CC=C1F	REAL250004880631	0	35	-1.0	-53.79	323.95	4.83	-48.96
C#CCCCS(=O)(=O)[N-]C(=O)CCC1=CN=CC(C)=C1	REAL250004880632	0	37	-1.0	-49.32	334.81	3.80	-45.52
C#CCCCS(=O)(=O)[N-]C(=O)CCC1=CN=CN=C1	REAL250004880633	0	33	-1.0	-47.36	308.15	2.95	-44.41
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C(C)C)O1	REAL250004880634	0	37	-1.0	-51.22	334.14	0.83	-50.39
C#CCCCS(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004880635	0	26	-1.0	-48.74	260.62	2.09	-46.65
C#CCCCS(=O)(=O)[N-]C(=O)CCCC(=O)C1CC1	REAL250004880636	0	37	-1.0	-58.01	334.42	4.21	-53.80
C#CCCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCC1	REAL250004880637	0	38	-1.0	-51.93	316.17	4.05	-47.88
C#CCCCS(=O)(=O)[N-]C(=O)CSC(F)F	REAL250004880638	0	26	-1.0	-48.25	273.32	1.98	-46.27
C#CCCCS(=O)(=O)[N-]C(=O)CN1C=C(C(C)=O)N=N1	REAL250004880639	0	33	-1.0	-53.37	317.72	0.65	-52.72
C#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)C	REAL250004880640	0	38	-1.0	-51.64	329.33	4.67	-46.97
C#CCCCS(=O)(=O)[N-]C(=O)CCC1CCC(=O)N1	REAL250004880641	0	36	-1.0	-53.50	320.83	0.61	-52.89
C#CCCCS(=O)(=O)[N-]C(=O)C1CCC(C)C(C)C1	REAL250004880642	0	41	-1.0	-51.33	330.30	4.56	-46.77
C#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1C=C	REAL250004880643	0	34	-1.0	-48.74	305.13	1.75	-46.99
C#CCCCS(=O)(=O)[N-]C(=O)CCCC(C)C	REAL250004880644	0	37	-1.0	-49.31	319.17	3.98	-45.33
C#CCCCS(=O)(=O)[N-]C(=O)C1CCCC1CCC	REAL250004880645	0	41	-1.0	-52.42	342.59	5.12	-47.30
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(Cl)N(C)N=C1	REAL250004880646	0	29	-1.0	-50.48	292.89	1.57	-48.91
C#CCCCS(=O)(=O)[N-]C(=O)CCC(C)(C)[N+](=O)[O-]	REAL250004880647	0	36	-1.0	-52.49	320.49	3.18	-49.31
C#CCCCS(=O)(=O)[N-]C(=O)C1=CSC(C#N)=C1	REAL250004880648	0	27	-1.0	-49.85	286.54	2.95	-46.90
C#CCCCS(=O)(=O)[N-]C(=O)C1=NSC=C1	REAL250004880649	0	25	-1.0	-54.11	259.73	0.90	-53.21
C#CCCCS(=O)(=O)[N-]C(=O)C1CCCC1CC	REAL250004880650	0	38	-1.0	-51.83	316.39	4.17	-47.66
C#CCCCS(=O)(=O)[N-]C(=O)C(C)OCC#C	REAL250004880651	0	31	-1.0	-54.85	297.69	2.61	-52.24
C#CCCCS(=O)(=O)[N-]C(=O)C=CC1CCOC1	REAL250004880652	0	34	-1.0	-50.64	306.82	1.83	-48.81
C#CCCCS(=O)(=O)[N-]C(=O)C1=NN2CCCC2=C1	REAL250004880653	0	33	-1.0	-62.81	302.44	2.05	-60.76
C#CCCCS(=O)(=O)[N-]C(=O)C1(C)CCCC1C	REAL250004880654	0	38	-1.0	-51.95	313.94	4.38	-47.57
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C)NC(C#N)=C1	REAL250004880655	0	31	-1.0	-49.62	300.23	2.15	-47.47
C#CCCCS(=O)(=O)[N-]C(=O)C1=C2CCCN2N=C1	REAL250004880656	0	33	-1.0	-56.50	302.87	2.04	-54.46
C#CCCCS(=O)(=O)[N-]C(=O)C(C)(C)C(C)(F)F	REAL250004880657	0	34	-1.0	-56.89	300.58	2.94	-53.95
C#CCCCS(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004880658	0	30	-1.0	-50.72	292.22	3.28	-47.44
C#CCCCS(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CCC1	REAL250004880659	0	32	-1.0	-47.26	298.32	3.53	-43.73
C#CCCCS(=O)(=O)[N-]C(=O)CCC1=NN(C)C=C1	REAL250004880660	0	35	-1.0	-54.47	321.34	2.63	-51.84
C#CCCCS(=O)(=O)[N-]C(=O)CC1=C(C)N(C)N=C1	REAL250004880661	0	35	-1.0	-53.22	318.44	2.37	-50.85
C#CCCCS(=O)(=O)[N-]C(=O)C1=NC=C(C#N)C=C1C	REAL250004880662	0	32	-1.0	-48.77	307.45	2.66	-46.11
C#CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004880663	0	33	-1.0	-51.80	301.31	4.18	-47.62
C#CCCCS(=O)(=O)[N-]C(=O)C1CCCC(OC)C1	REAL250004880664	0	39	-1.0	-49.99	325.21	2.50	-47.49
C#CCCCS(=O)(=O)[N-]C(=O)C1=NN(CC)N=C1	REAL250004880665	0	31	-1.0	-52.28	295.30	0.42	-51.86
C#CCCCS(=O)(=O)[N-]C(=O)CCNC(=O)NC	REAL250004880666	0	34	-1.0	-57.06	312.77	-1.88	-58.94
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C)ON=C1C1CC1	REAL250004880667	0	35	-1.0	-50.62	327.37	3.90	-46.72
C#CCCCS(=O)(=O)[N-]C(=O)C(C)(C)CC=C	REAL250004880668	0	35	-1.0	-50.78	306.70	3.45	-47.33
C#CCCCS(=O)(=O)[N-]C(=O)C1=NN(C(C)(C)C)C=N1	REAL250004880669	0	37	-1.0	-63.34	333.36	3.68	-59.66
C#CCCCS(=O)(=O)[N-]C(=O)C(C)C(C)(F)F	REAL250004880670	0	31	-1.0	-55.22	285.22	2.57	-52.65
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN=NN1CC	REAL250004880671	0	31	-1.0	-46.52	290.52	1.16	-45.36
C#CCCCS(=O)(=O)[N-]C(=O)C1=NN(CC)N=C1C	REAL250004880672	0	34	-1.0	-52.64	313.90	0.97	-51.67
C#CCCCS(=O)(=O)[N-]C(=O)CCN1C=NC=CC1=O	REAL250004880673	0	34	-1.0	-54.04	317.31	2.92	-51.12
C#CCCCS(=O)(=O)[N-]C(=O)C1=CSC(C(C)=O)=C1	REAL250004880674	0	31	-1.0	-59.81	307.87	2.97	-56.84
C#CCCCS(=O)(=O)[N-]C(=O)C1CC2CCC1CC2	REAL250004880675	0	39	-1.0	-51.51	315.43	4.50	-47.01
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C(C)C)C=C1	REAL250004880676	0	39	-1.0	-58.50	340.00	4.93	-53.57
CCCC(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891461	0	30	-1.0	-44.21	280.20	1.44	-42.77
N#CC1=CC=CC(NS(=O)(=O)[N-]C(=O)CC2CC2)=C1	REAL250004891462	0	31	-1.0	-44.70	289.63	2.22	-42.48
COC(C)C(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891463	0	31	-1.0	-47.17	291.64	0.77	-46.40
COC(C)C(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891464	0	31	-1.0	-47.17	291.64	0.77	-46.40
CC(C)OCC(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891465	0	34	-1.0	-47.16	313.55	1.76	-45.40
CCCOCC(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891466	0	34	-1.0	-46.73	314.78	1.82	-44.91
CCC(OC)C(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891467	0	34	-1.0	-46.09	312.97	1.59	-44.50
CCC(C)(C)C(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891468	0	36	-1.0	-46.05	313.35	2.36	-43.69
COC(C)CC(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891469	0	34	-1.0	-46.04	311.51	1.30	-44.74
CCC=C(C)C(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891470	0	34	-1.0	-47.06	309.70	2.87	-44.19
N#CC1=CC=CC(NS(=O)(=O)[N-]C(=O)C2=COC=N2)=C1	REAL250004891471	0	27	-1.0	-48.64	273.58	-2.52	-51.16
COCC(C)C(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891472	0	34	-1.0	-42.54	312.08	0.44	-42.10
C=CCOCC(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891473	0	32	-1.0	-47.13	306.18	1.60	-45.53
C=CCCC(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891474	0	31	-1.0	-44.01	293.01	2.01	-42.00
N#CC1=CC=CC(NS(=O)(=O)[N-]C(=O)CCC2CC2)=C1	REAL250004891475	0	34	-1.0	-44.30	311.81	3.01	-41.29
CC(C)C(C)C(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891476	0	36	-1.0	-44.43	313.27	2.54	-41.89
COC(C)(C)C(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891477	0	34	-1.0	-48.51	305.15	1.21	-47.30
CCCC(C)C(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891478	0	36	-1.0	-45.05	318.86	2.74	-42.31
N#CC1=CC=CC(NS(=O)(=O)[N-]C(=O)C2CC=CC2)=C1	REAL250004891479	0	32	-1.0	-44.75	294.20	2.47	-42.28
N#CC1=CC=CC(NS(=O)(=O)[N-]C(=O)CC2CCC2)=C1	REAL250004891480	0	34	-1.0	-45.00	306.60	2.75	-42.25
CCC=CC(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891481	0	31	-1.0	-46.13	293.38	2.06	-44.07
CCC1(C(=O)[N-]S(=O)(=O)NC2=CC=CC(C#N)=C2)CC1	REAL250004891482	0	34	-1.0	-47.17	311.63	2.65	-44.52
N#CC1=CC=CC(NS(=O)(=O)[N-]C(=O)C2=COCC2)=C1	REAL250004891483	0	30	-1.0	-46.47	286.45	0.55	-45.92
CC(C(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1)C1CC1	REAL250004891484	0	34	-1.0	-45.43	308.52	2.78	-42.65
CCOCCC(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891485	0	34	-1.0	-42.47	314.22	0.72	-41.75
CC1(C(=O)[N-]S(=O)(=O)NC2=CC=CC(C#N)=C2)CCC1	REAL250004891486	0	34	-1.0	-46.51	304.06	2.48	-44.03
C=CCCCC(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891487	0	34	-1.0	-44.32	314.51	2.79	-41.53
N#CC1=CC=CC(NS(=O)(=O)[N-]C(=O)C2=CCCC2)=C1	REAL250004891488	0	32	-1.0	-47.66	296.72	2.57	-45.09
N#CC1=CC=CC(NS(=O)(=O)[N-]C(=O)C=C2CCC2)=C1	REAL250004891489	0	32	-1.0	-47.43	297.87	2.69	-44.74
CC=C(C)C(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891490	0	31	-1.0	-47.29	289.13	2.06	-45.23
CC1CC(C(=O)[N-]S(=O)(=O)NC2=CC=CC(C#N)=C2)C1	REAL250004891491	0	34	-1.0	-45.79	306.42	2.62	-43.17
CC1(C(=O)[N-]S(=O)(=O)NC2=CC=CC(C#N)=C2)CC1	REAL250004891492	0	31	-1.0	-46.12	288.89	2.13	-43.99
CSC=CC(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891493	0	29	-1.0	-44.96	294.35	1.61	-43.35
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891494	0	34	-1.0	-44.78	305.49	2.43	-42.35
CC1(C)CC1C(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891495	0	34	-1.0	-45.48	305.81	2.68	-42.80
CC1(C(=O)[N-]S(=O)(=O)NC2=CC=CC(C#N)=C2)COC1	REAL250004891496	0	32	-1.0	-42.62	295.92	-0.19	-42.81
CC(=O)NCC(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891497	0	31	-1.0	-42.47	297.38	-1.64	-44.11
C#CCCCC(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891498	0	32	-1.0	-46.01	307.48	2.74	-43.27
CC1(CC(=O)[N-]S(=O)(=O)NC2=CC=CC(C#N)=C2)CC1	REAL250004891499	0	34	-1.0	-44.52	309.63	2.72	-41.80
CCC(C)CC(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891500	0	36	-1.0	-44.15	315.15	2.71	-41.44
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891501	0	31	-1.0	-46.09	290.59	2.14	-43.95
CC(C)C(F)C(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891502	0	33	-1.0	-45.19	305.95	1.98	-43.21
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891503	0	31	-1.0	-46.07	290.59	2.14	-43.93
N#CC1=CC=CC(NS(=O)(=O)[N-]C(=O)C2(F)CCC2)=C1	REAL250004891504	0	31	-1.0	-44.20	291.85	2.00	-42.20
CCC(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891505	0	27	-1.0	-43.98	258.70	0.68	-43.30
CC=C(CC)C(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891506	0	34	-1.0	-45.44	307.23	2.85	-42.59
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891507	0	34	-1.0	-45.43	311.69	2.65	-42.78
CCC(C)=CC(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891508	0	34	-1.0	-45.66	309.86	2.76	-42.90
C=CC(C)(C)C(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891509	0	34	-1.0	-45.13	307.89	2.27	-42.86
CCC1CC1C(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891510	0	34	-1.0	-46.24	312.00	2.90	-43.34
N#CCCCC(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891511	0	31	-1.0	-48.89	301.05	1.96	-46.93
CC1CC1CC(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891512	0	34	-1.0	-44.95	311.01	2.89	-42.06
N#CC1=CC=CC(NS(=O)(=O)[N-]C(=O)C2CC23CC3)=C1	REAL250004891513	0	32	-1.0	-46.51	301.66	2.93	-43.58
CC1(C(=O)[N-]S(=O)(=O)NC2=CC=CC(C#N)=C2)CC1F	REAL250004891514	0	31	-1.0	-42.28	295.10	2.21	-40.07
N#CC1=CC=CC(NS(=O)(=O)[N-]C(=O)C2(F)CC2)=C1	REAL250004891515	0	28	-1.0	-43.61	275.88	1.51	-42.10
COC1(C(=O)[N-]S(=O)(=O)NC2=CC=CC(C#N)=C2)CC1	REAL250004891516	0	32	-1.0	-43.86	299.28	0.70	-43.16
N#CC1=CC=CC(NS(=O)(=O)[N-]C(=O)C2(CF)CC2)=C1	REAL250004891517	0	31	-1.0	-48.58	293.08	2.53	-46.05
CCCC=CC(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891518	0	34	-1.0	-45.97	314.88	2.84	-43.13
CC(CF)C(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891519	0	30	-1.0	-40.18	285.04	1.46	-38.72
COCC=CC(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891520	0	32	-1.0	-47.34	305.64	0.34	-47.00
N#CC1=CC=CC(NS(=O)(=O)[N-]C(=O)COC2CC2)=C1	REAL250004891521	0	32	-1.0	-47.74	303.64	1.81	-45.93
N#CC1=CC=CC(NS(=O)(=O)[N-]C(=O)C2CCC2F)=C1	REAL250004891522	0	31	-1.0	-49.63	289.36	2.06	-47.57
N#CC1=CC=CC(NS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)=C1	REAL250004891523	0	31	-1.0	-48.40	297.20	2.27	-46.13
CC(C)(CF)C(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891524	0	33	-1.0	-40.65	304.13	1.96	-38.69
CC(C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1)=C1CCCC1	REAL250004896461	0	37	-1.0	-52.18	313.84	3.06	-49.12
C#CCOCCC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896462	0	32	-1.0	-46.53	302.66	0.29	-46.24
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896463	0	41	-1.0	-48.29	328.01	2.69	-45.60
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCOC(C)C2)=C1	REAL250004896464	0	37	-1.0	-48.61	315.75	0.61	-48.00
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCC(C)C2)=C1	REAL250004896465	0	36	-1.0	-48.94	305.38	2.21	-46.73
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CC=[N+]([O-])C=C2)=C1	REAL250004896466	0	30	-1.0	-47.37	286.40	0.72	-46.65
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2)=C1	REAL250004896467	0	28	-1.0	-44.31	268.89	0.12	-44.19
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896468	0	38	-1.0	-50.03	311.94	1.87	-48.16
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC23CCOC3)=C1	REAL250004896469	0	35	-1.0	-52.17	307.84	0.31	-51.86
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CCOCC2)=C1	REAL250004896470	0	32	-1.0	-50.15	286.06	-0.08	-50.23
COC(=O)C1(C(=O)[N-]S(=O)(=O)C2=CN=CC(C)=C2)CC1	REAL250004896471	0	33	-1.0	-47.57	304.41	1.43	-46.14
CC#CCCCC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896472	0	34	-1.0	-49.84	311.95	2.73	-47.11
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(C)CCOC2)=C1	REAL250004896473	0	34	-1.0	-46.10	294.82	-0.49	-46.59
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2C=CCCC2)=C1	REAL250004896474	0	34	-1.0	-49.07	294.98	2.17	-46.90
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CN2CCOCC2)=C1	REAL250004896475	0	36	-1.0	-47.54	307.84	-2.29	-49.83
COC1(C(=O)[N-]S(=O)(=O)C2=CN=CC(C)=C2)CCC1	REAL250004896476	0	34	-1.0	-48.98	296.75	-0.21	-49.19
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896477	0	30	-1.0	-45.75	280.03	-2.61	-48.36
CC1=NSC=C1C(=O)[N-]S(=O)(=O)C1=CC(C)=CN=C1	REAL250004896478	0	29	-1.0	-44.38	281.09	0.28	-44.10
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2COCCN2C)=C1	REAL250004896479	0	36	-1.0	-47.96	308.02	-2.59	-50.55
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(C)CCCOC2)=C1	REAL250004896480	0	37	-1.0	-51.96	309.60	0.40	-51.56
C#CCCCCCC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896481	0	37	-1.0	-48.99	333.13	3.34	-45.65
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCC(C)(C)C2)=C1	REAL250004896482	0	39	-1.0	-49.33	325.00	2.75	-46.58
COC(C)CCC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896483	0	36	-1.0	-48.67	316.06	0.32	-48.35
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896484	0	38	-1.0	-48.13	314.09	2.20	-45.93
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)N2C)=C1	REAL250004896485	0	34	-1.0	-48.49	302.39	-0.28	-48.77
C=CCC1(C(=O)[N-]S(=O)(=O)C2=CN=CC(C)=C2)CCC1	REAL250004896486	0	37	-1.0	-49.05	316.86	3.24	-45.81
COC1(CC(=O)[N-]S(=O)(=O)C2=CN=CC(C)=C2)CCC1	REAL250004896487	0	37	-1.0	-51.17	314.56	0.64	-50.53
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCCOC2C)=C1	REAL250004896488	0	37	-1.0	-46.19	311.40	0.58	-45.61
C#CCCCC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896489	0	31	-1.0	-48.93	290.13	1.78	-47.15
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2(C)CC2)=C1	REAL250004896490	0	33	-1.0	-47.66	292.29	1.76	-45.90
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896491	0	35	-1.0	-47.25	297.81	1.75	-45.50
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(C)CCCCC2)=C1	REAL250004896492	0	39	-1.0	-49.79	316.90	2.60	-47.19
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=C1	REAL250004896493	0	30	-1.0	-49.49	273.25	1.18	-48.31
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C=CC2=CC=CN2)=C1	REAL250004896494	0	32	-1.0	-52.22	296.41	1.11	-51.11
CC(=O)N1CC(C(=O)[N-]S(=O)(=O)C2=CN=CC(C)=C2)C1	REAL250004896495	0	34	-1.0	-48.23	308.17	-0.56	-48.79
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC(C)=CN=C2)=CO1	REAL250004896496	0	30	-1.0	-52.09	283.64	0.82	-51.27
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2=NNC=C2)=C1	REAL250004896497	0	30	-1.0	-55.35	280.42	-0.84	-56.19
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC2(C)C(C)C)=C1	REAL250004896498	0	39	-1.0	-49.46	324.54	2.89	-46.57
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2COC(C)C2)=C1	REAL250004896499	0	34	-1.0	-45.87	296.26	-0.20	-46.07
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(F)C(C)C)=C1	REAL250004896500	0	32	-1.0	-45.51	283.83	1.12	-44.39
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896501	0	33	-1.0	-46.71	299.72	1.10	-45.61
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CCCCCC2)=C1	REAL250004896502	0	37	-1.0	-51.73	309.98	2.91	-48.82
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2=COC=C2)=C1	REAL250004896503	0	30	-1.0	-49.08	282.09	0.65	-48.43
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCN2C=CN=N2)=C1	REAL250004896504	0	32	-1.0	-47.03	297.55	-0.54	-47.57
COC(C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1)C(C)C	REAL250004896505	0	36	-1.0	-48.71	310.41	1.81	-46.90
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCN(C)C2=O)=C1	REAL250004896506	0	34	-1.0	-52.65	304.02	-0.40	-53.05
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCCC2(C)C)=C1	REAL250004896507	0	39	-1.0	-50.21	320.07	2.60	-47.61
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(C)CNC(=O)C2)=C1	REAL250004896508	0	34	-1.0	-51.63	301.19	-2.17	-53.80
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(F)CCCC2)=C1	REAL250004896509	0	33	-1.0	-47.73	291.81	1.62	-46.11
CCC1=NC(C(=O)[N-]S(=O)(=O)C2=CN=CC(C)=C2)=CO1	REAL250004896510	0	32	-1.0	-53.09	299.71	-1.98	-55.07
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)=C1	REAL250004896511	0	30	-1.0	-49.48	273.25	1.18	-48.30
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2C=CCCC2)=C1	REAL250004896512	0	37	-1.0	-49.89	313.50	2.87	-47.02
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896513	0	34	-1.0	-56.32	307.55	1.17	-55.15
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2CCCC2C)=C1	REAL250004896514	0	39	-1.0	-48.55	318.83	2.75	-45.80
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CC=NC=N2)=C1	REAL250004896515	0	28	-1.0	-49.55	269.83	0.03	-49.52
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCC(F)C2)=C1	REAL250004896516	0	33	-1.0	-48.71	290.90	1.67	-47.04
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(F)CCC2)=C1	REAL250004896517	0	30	-1.0	-47.40	274.55	1.04	-46.36
CCOCC1(C(=O)[N-]S(=O)(=O)C2=CN=CC(C)=C2)CC1	REAL250004896518	0	37	-1.0	-53.18	324.29	1.90	-51.28
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2OC(C)CC2C)=C1	REAL250004896519	0	37	-1.0	-50.11	309.76	2.01	-48.10
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896520	0	41	-1.0	-50.27	333.44	2.64	-47.63
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C(F)F)=C1	REAL250004896521	0	30	-1.0	-48.62	284.50	1.40	-47.22
CCCCC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896522	0	38	-1.0	-48.18	323.02	2.55	-45.63
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CN=NN2C)=C1	REAL250004896523	0	29	-1.0	-42.63	272.93	-1.14	-43.77
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCCOCC2)=C1	REAL250004896524	0	37	-1.0	-47.48	306.11	0.39	-47.09
COC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896525	0	36	-1.0	-50.71	303.90	0.99	-49.72
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=NC=CS2)=C1	REAL250004896526	0	26	-1.0	-50.92	265.43	-0.96	-51.88
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC(C)(C)C#N)=C1	REAL250004896527	0	33	-1.0	-40.11	293.59	1.25	-38.86
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896528	0	36	-1.0	-51.92	306.22	0.83	-51.09
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C)=C1	REAL250004896529	0	41	0.0	-38.98	322.08	2.33	-36.65
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H](C(C)C)N(C)C)=C1	REAL250004896529	1	40	-1.0	-49.36	327.57	0.53	-48.83
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CC(C)=C2)C=CO1	REAL250004896530	0	33	-1.0	-51.60	301.20	1.58	-50.02
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2CCCOC2)=C1	REAL250004896531	0	37	-1.0	-49.39	312.18	0.62	-48.77
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC(C)=CN=C2)C=CN1C	REAL250004896532	0	34	-1.0	-57.66	303.35	2.09	-55.57
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCOCC2C)=C1	REAL250004896533	0	37	-1.0	-46.06	304.37	0.34	-45.72
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC(C)=CN=C2)=NS1	REAL250004896534	0	29	-1.0	-53.46	285.92	0.27	-53.19
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCC(F)F)=C1	REAL250004896535	0	29	-1.0	-46.71	275.52	0.76	-45.95
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896536	0	33	-1.0	-51.10	292.76	1.77	-49.33
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2OCCO2)=C1	REAL250004896537	0	32	-1.0	-50.37	288.48	-0.77	-51.14
COC(C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1)C1CC1	REAL250004896538	0	34	-1.0	-49.60	304.15	1.51	-48.09
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CC=NC(C)=C2)=C1	REAL250004896539	0	32	-1.0	-48.27	295.75	0.94	-47.33
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(C)(C)C(F)F)=C1	REAL250004896540	0	32	-1.0	-44.49	291.41	1.10	-43.39
COC1(C(=O)[N-]S(=O)(=O)C2=CN=CC(C)=C2)CCCC1	REAL250004896541	0	37	-1.0	-49.39	310.90	0.53	-48.86
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C[C@H]2CCOC2)=C1	REAL250004896542	0	34	-1.0	-47.79	295.57	-0.22	-48.01
CSC1(C(=O)[N-]S(=O)(=O)C2=CN=CC(C)=C2)CC1	REAL250004896543	0	31	-1.0	-47.82	295.76	1.67	-46.15
CCC(C)CCC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896544	0	38	-1.0	-47.54	320.14	2.43	-45.11
CCC1OCCC1C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896545	0	37	-1.0	-46.61	317.72	0.54	-46.07
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCC(=O)N2C)=C1	REAL250004896546	0	34	-1.0	-49.47	305.73	0.07	-49.40
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C2)=C1	REAL250004896547	0	36	-1.0	-49.16	308.36	2.10	-47.06
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC(C)=CN=C2)=CS1	REAL250004896548	0	30	-1.0	-51.98	292.00	1.78	-50.20
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CC(C)=CN=C2)=C1C	REAL250004896549	0	33	-1.0	-52.79	300.68	1.36	-51.43
CC1=CN=CC(S(=O)(=O)[N-]C(=O)COC(F)F)=C1	REAL250004896550	0	27	-1.0	-48.01	265.67	-0.54	-48.55
COCC1(C(=O)[N-]S(=O)(=O)C2=CN=CC(C)=C2)CCC1	REAL250004896551	0	37	-1.0	-52.69	317.90	1.13	-51.56
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=NN(C)N=C2)=C1	REAL250004896552	0	29	-1.0	-50.53	277.73	-1.86	-52.39
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)C1=CC(C)=CN=C1	REAL250004896553	0	33	-1.0	-53.34	305.58	1.43	-51.91
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(C)CC=CCC2)=C1	REAL250004896554	0	37	-1.0	-49.42	310.23	2.49	-46.93
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC(C)=CN=C2)C=CS1	REAL250004896555	0	30	-1.0	-50.77	288.28	1.76	-49.01
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2CCC3CC32)=C1	REAL250004896556	0	37	-1.0	-48.08	312.96	3.03	-45.05
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896557	0	33	-1.0	-49.68	294.65	1.93	-47.75
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC2(F)F)=C1	REAL250004896558	0	27	-1.0	-47.02	264.86	0.66	-46.36
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(C)(C)C2CCC2)=C1	REAL250004896559	0	39	-1.0	-50.14	320.40	2.61	-47.53
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CSC(F)F)=C1	REAL250004896560	0	27	-1.0	-46.60	277.57	0.56	-46.04
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CC(C)C)=C1	REAL250004896561	0	39	-1.0	-49.80	333.57	3.23	-46.57
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896562	0	35	-1.0	-49.65	308.83	0.33	-49.32
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCCC(C)C)=C1	REAL250004896563	0	38	-1.0	-47.54	323.42	2.55	-44.99
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=NSC=C2)=C1	REAL250004896564	0	26	-1.0	-53.01	263.97	-0.55	-53.56
CCC1CCCC1C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896565	0	39	-1.0	-50.14	326.19	2.89	-47.25
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896566	0	32	-1.0	-52.35	301.93	1.29	-51.06
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896567	0	33	-1.0	-49.47	292.37	1.79	-47.68
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C=CC2CCOC2)=C1	REAL250004896568	0	35	-1.0	-50.52	311.03	0.40	-50.12
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(C)CCCC2C)=C1	REAL250004896569	0	39	-1.0	-50.11	318.17	2.95	-47.16
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896570	0	33	-1.0	-48.14	290.54	1.30	-46.84
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CSC2CC2)=C1	REAL250004896571	0	31	-1.0	-48.70	296.45	1.86	-46.84
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)=C1	REAL250004896572	0	34	-1.0	-50.13	305.43	2.74	-47.39
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2=CN=CC(C)=C2)=N1	REAL250004896573	0	32	-1.0	-50.71	299.54	-1.03	-51.74
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896574	0	36	-1.0	-48.76	310.94	2.00	-46.76
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896575	0	33	-1.0	-49.03	289.17	1.94	-47.09
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(C)C(C)(F)F)=C1	REAL250004896576	0	32	-1.0	-53.04	289.45	1.16	-51.88
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896577	0	32	-1.0	-42.78	294.75	-0.30	-43.08
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCCC#N)=C1	REAL250004896578	0	30	-1.0	-51.02	283.68	1.01	-50.01
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(F)=C2CCCC2)=C1	REAL250004896579	0	34	-1.0	-49.09	302.81	2.40	-46.69
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2(C#N)CC2)=C1	REAL250004896580	0	31	-1.0	-55.49	289.33	1.34	-54.15
CC1=CSC(C(=O)[N-]S(=O)(=O)C2=CC(C)=CN=C2)=C1	REAL250004896581	0	30	-1.0	-50.76	291.81	1.70	-49.06
CCCC(OC)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896582	0	36	-1.0	-50.43	312.47	1.24	-49.19
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2)=C1	REAL250004896583	0	30	-1.0	-58.96	282.84	-0.23	-59.19
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896584	0	36	-1.0	-49.55	316.16	2.71	-46.84
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CN=CS2)=C1	REAL250004896585	0	26	-1.0	-48.81	265.14	-0.84	-49.65
COC(C)(C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1)C1CC1	REAL250004896586	0	37	-1.0	-51.91	311.13	1.95	-49.96
CC1=NC(C(=O)[N-]S(=O)(=O)C2=CC(C)=CN=C2)=C(C)O1	REAL250004896587	0	32	-1.0	-53.74	296.22	-1.91	-55.65
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCCC2CC2)=C1	REAL250004896588	0	36	-1.0	-47.55	315.96	2.83	-44.72
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC(C)(C)C2CC2)=C1	REAL250004896589	0	39	-1.0	-46.03	318.24	2.86	-43.17
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2CC2C)=C1	REAL250004896590	0	33	-1.0	-48.14	293.66	1.93	-46.21
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CN(C)N=N2)=C1	REAL250004896591	0	29	-1.0	-53.49	278.35	-1.71	-55.20
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CN=CN2C)=C1	REAL250004896592	0	30	-1.0	-50.38	278.12	1.61	-48.77
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896593	0	34	-1.0	-47.34	305.24	1.99	-45.35
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(F)CCOC2)=C1	REAL250004896594	0	31	-1.0	-46.15	281.54	-0.97	-47.12
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(CCF)CC2)=C1	REAL250004896595	0	33	-1.0	-47.71	300.86	1.83	-45.88
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(C)(C)C2CC2)=C1	REAL250004896596	0	36	-1.0	-49.64	305.32	2.17	-47.47
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2(C)CCCC2)=C1	REAL250004896597	0	39	-1.0	-47.40	319.07	2.81	-44.59
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCCCCC#N)=C1	REAL250004896598	0	36	-1.0	-52.61	326.69	2.57	-50.04
CCOC1CC(C(=O)[N-]S(=O)(=O)C2=CN=CC(C)=C2)C1	REAL250004896599	0	37	-1.0	-51.29	323.40	0.93	-50.36
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CCC(C)CC2)=C1	REAL250004896600	0	37	-1.0	-51.14	315.56	2.93	-48.21
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CC=C(C)N=N2)=C1	REAL250004896601	0	31	-1.0	-53.96	291.50	-0.29	-54.25
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)=C1	REAL250004896602	0	35	-1.0	-53.16	299.51	0.15	-53.01
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCCCC(C)C)=C1	REAL250004896603	0	41	-1.0	-47.22	344.92	3.34	-43.88
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(C)CCCCO2)=C1	REAL250004896604	0	37	-1.0	-49.05	309.00	0.64	-48.41
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(C)C2CCC2)=C1	REAL250004896605	0	36	-1.0	-49.00	308.54	2.31	-46.69
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)C1=CC(C)=CN=C1	REAL250004896606	0	33	-1.0	-59.25	301.29	0.44	-58.81
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896607	0	41	-1.0	-47.76	334.96	3.53	-44.23
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC(C)=CN=C2)N(C)N=C1	REAL250004896608	0	33	-1.0	-46.97	296.30	0.94	-46.03
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])=C1	REAL250004896609	0	29	-1.0	-43.53	280.84	0.86	-42.67
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC3C=CC2C3)=C1	REAL250004896610	0	35	-1.0	-49.94	298.14	2.49	-47.45
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCC3CC3C2)=C1	REAL250004896611	0	37	-1.0	-48.69	310.65	2.91	-45.78
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC23CC3)=C1	REAL250004896612	0	31	-1.0	-50.08	284.31	1.96	-48.12
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(C)CC2(F)F)=C1	REAL250004896613	0	30	-1.0	-48.20	282.48	1.36	-46.84
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(F)=C2CCC2)=C1	REAL250004896614	0	31	-1.0	-49.56	286.83	1.80	-47.76
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCCCC2C)=C1	REAL250004896615	0	39	-1.0	-48.44	319.68	2.82	-45.62
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(C)CC2F)=C1	REAL250004896616	0	30	-1.0	-45.19	277.77	1.25	-43.94
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896617	0	36	-1.0	-47.63	306.62	1.85	-45.78
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC3(CCC3)C2)=C1	REAL250004896618	0	37	-1.0	-49.22	316.93	2.86	-46.36
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2=CN=CC(C)=C2)=N1	REAL250004896619	0	33	-1.0	-59.20	304.15	0.61	-58.59
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(F)CC2)=C1	REAL250004896620	0	27	-1.0	-47.49	258.53	0.54	-46.95
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C=CC2CCCC2)=C1	REAL250004896621	0	37	-1.0	-49.99	320.25	2.98	-47.01
COC1(C(=O)[N-]S(=O)(=O)C2=CN=CC(C)=C2)CC1	REAL250004896622	0	31	-1.0	-47.92	282.20	-0.33	-48.25
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCC(=O)C2)=C1	REAL250004896623	0	32	-1.0	-46.09	288.37	0.71	-45.38
COCC1(CC(=O)[N-]S(=O)(=O)C2=CN=CC(C)=C2)CC1	REAL250004896624	0	37	-1.0	-48.47	325.05	0.81	-47.66
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2=NN(C)C=C2)=C1	REAL250004896625	0	33	-1.0	-57.46	303.39	0.47	-56.99
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(CF)CCC2)=C1	REAL250004896626	0	33	-1.0	-44.96	291.88	1.62	-43.34
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CC(C)=C2)O1	REAL250004896627	0	31	-1.0	-49.51	294.39	0.47	-49.04
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCCCC#N)=C1	REAL250004896628	0	33	-1.0	-48.38	305.22	1.78	-46.60
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(CF)CC2)=C1	REAL250004896629	0	30	-1.0	-45.42	276.31	1.26	-44.16
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H](C)CC2)=C1	REAL250004896630	0	39	-1.0	-48.80	324.36	2.88	-45.92
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2CCC2)=C1	REAL250004896631	0	37	-1.0	-50.35	321.55	3.25	-47.10
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC3)=C1	REAL250004896632	0	32	-1.0	-47.38	288.16	-0.27	-47.65
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896633	0	38	-1.0	-49.37	317.50	2.16	-47.21
CC(=CC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1)C(C)(C)C	REAL250004896634	0	39	-1.0	-49.97	324.94	2.66	-47.31
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC3CC3C2)=C1	REAL250004896635	0	34	-1.0	-48.43	293.78	2.25	-46.18
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCCC3CC32)=C1	REAL250004896636	0	37	-1.0	-49.21	310.60	2.83	-46.38
CC1=C(CC(=O)[N-]S(=O)(=O)C2=CC(C)=CN=C2)OC=C1	REAL250004896637	0	33	-1.0	-50.47	302.65	1.48	-48.99
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCC2(C)C)=C1	REAL250004896638	0	36	-1.0	-48.76	303.83	2.09	-46.67
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896639	0	37	-1.0	-52.64	311.59	1.95	-50.69
CC1=CN=CC(S(=O)(=O)[N-]C(=O)COCC(F)F)=C1	REAL250004896640	0	30	-1.0	-55.26	288.94	0.37	-54.89
CCCC=CC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896641	0	33	-1.0	-49.57	297.52	1.85	-47.72
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2F)=C1	REAL250004896642	0	29	-1.0	-59.15	279.37	0.30	-58.85
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=CC(C)=CN=C1	REAL250004896643	0	30	-1.0	-51.94	280.59	0.69	-51.25
COCC(OC)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896644	0	34	-1.0	-47.79	308.30	-0.91	-48.70
COC1CC(C(=O)[N-]S(=O)(=O)C2=CN=CC(C)=C2)C1	REAL250004896645	0	34	-1.0	-48.59	301.46	-0.03	-48.62
CCOC(C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1)C1CC1	REAL250004896646	0	37	-1.0	-51.53	323.65	2.32	-49.21
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(C)CF)=C1	REAL250004896647	0	29	-1.0	-43.15	267.88	0.50	-42.65
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2=CSC=N2)=C1	REAL250004896648	0	29	-1.0	-52.80	284.84	-0.12	-52.92
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2COC(=O)N2)=C1	REAL250004896649	0	29	-1.0	-46.79	273.75	-3.69	-50.48
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)C1=CC(C)=CN=C1	REAL250004896650	0	33	-1.0	-48.14	302.22	2.24	-45.90
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=CC(C)=CN=C1	REAL250004896650	1	34	0.0	-44.45	305.65	2.75	-41.70
CCOC1(C(=O)[N-]S(=O)(=O)C2=CN=CC(C)=C2)CCC1	REAL250004896651	0	37	-1.0	-49.88	318.72	0.83	-49.05
COC(C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1)C1CCC1	REAL250004896652	0	37	-1.0	-51.67	316.18	1.75	-49.92
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3COC[C@@H]32)=C1	REAL250004896653	0	32	-1.0	-48.18	287.87	-0.15	-48.33
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)=C1	REAL250004896654	0	34	-1.0	-48.90	295.79	2.34	-46.56
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)=C1	REAL250004896655	0	34	-1.0	-48.79	300.45	2.39	-46.40
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)C1=CC(C)=CN=C1	REAL250004896656	0	33	-1.0	-51.64	303.35	0.60	-51.04
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H](NC=O)C(C)C)=C1	REAL250004896657	0	36	-1.0	-45.32	307.14	-0.65	-45.97
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CC(C)=CN=C1	REAL250004896658	0	29	-1.0	-45.68	275.47	0.06	-45.62
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896659	0	32	-1.0	-45.91	296.95	0.79	-45.12
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896660	0	36	-1.0	-46.16	314.26	-1.15	-47.31
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)O2)=C1	REAL250004896661	0	30	-1.0	-49.42	279.67	0.98	-48.44
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2COC(=O)N2C)=C1	REAL250004896662	0	32	-1.0	-46.58	292.71	-1.02	-47.60
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C23CC2CCCC3)=C1	REAL250004896663	0	37	-1.0	-51.57	310.94	2.82	-48.75
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896664	0	36	-1.0	-51.72	309.65	1.17	-50.55
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC(C3CC3)C2)=C1	REAL250004896665	0	37	-1.0	-50.23	320.13	3.16	-47.07
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2C(C)C2C2CC2)=C1	REAL250004896666	0	37	-1.0	-49.41	319.09	3.30	-46.11
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCCC23CC3)=C1	REAL250004896667	0	37	-1.0	-50.86	314.98	2.77	-48.09
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896668	0	36	-1.0	-46.43	313.07	1.45	-44.98
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CC=CN=N2)=C1	REAL250004896669	0	28	-1.0	-53.78	269.86	-0.88	-54.66
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC(C)OC2C)=C1	REAL250004896670	0	37	-1.0	-46.75	313.61	0.45	-46.30
COCC=CC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896671	0	31	-1.0	-50.63	288.29	-0.65	-51.28
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=COC(C#N)=C2)=C1	REAL250004896672	0	28	-1.0	-44.27	282.53	0.52	-43.75
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1=CC(C)=CN=C1	REAL250004896673	0	29	-1.0	-54.45	274.71	-0.10	-54.55
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC2C2CC2C)=C1	REAL250004896674	0	37	-1.0	-50.37	320.96	3.20	-47.17
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=NN(C)N=N2)=C1	REAL250004896675	0	28	-1.0	-51.90	272.65	-2.31	-54.21
CC1=NC=C(CC(=O)[N-]S(=O)(=O)C2=CC(C)=CN=C2)O1	REAL250004896676	0	32	-1.0	-50.69	298.77	-1.71	-52.40
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CC(C)=CN=C2)=C1	REAL250004896677	0	30	-1.0	-52.15	283.30	0.69	-51.46
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2CCNC2=O)=C1	REAL250004896678	0	34	-1.0	-62.18	300.33	-0.64	-62.82
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CNC(=O)N2C)=C1	REAL250004896679	0	33	-1.0	-49.12	298.72	-2.49	-51.61
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC(C)=CN=C2)NC=N1	REAL250004896680	0	30	-1.0	-49.33	278.10	0.07	-49.26
CCCC(CC)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896681	0	38	-1.0	-47.65	317.66	3.01	-44.64
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2C3(CC3)C23CC3)=C1	REAL250004896682	0	35	-1.0	-51.74	316.81	3.46	-48.28
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCC=CCC2)=C1	REAL250004896683	0	37	-1.0	-48.21	309.53	2.76	-45.45
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@]2(C)CCC(=O)N2)=C1	REAL250004896684	0	34	-1.0	-47.84	302.49	-1.79	-49.63
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C[C@@H]2C[C@H]2C2CC2)=C1	REAL250004896685	0	37	-1.0	-48.25	325.86	3.51	-44.74
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896686	0	36	-1.0	-45.68	303.20	2.00	-43.68
CC1=CN=CC(S(=O)(=O)[N-]C(=O)COC2CC2)=C1	REAL250004896687	0	31	-1.0	-50.69	286.29	0.85	-49.84
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC(C)CO2)=C1	REAL250004896688	0	34	-1.0	-51.66	298.15	0.91	-50.75
C=C1CCC(C(=O)[N-]S(=O)(=O)C2=CN=CC(C)=C2)CC1	REAL250004896689	0	37	-1.0	-48.24	315.90	2.69	-45.55
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(C)C2CCCO2)=C1	REAL250004896690	0	37	-1.0	-49.79	309.70	1.58	-48.21
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(C3CC3)CCC2)=C1	REAL250004896691	0	37	-1.0	-50.07	311.55	2.95	-47.12
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)=C1	REAL250004896692	0	34	-1.0	-49.69	296.05	2.71	-46.98
COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896693	0	33	-1.0	-58.91	304.23	1.57	-57.34
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CC[C@H]2C)=C1	REAL250004896694	0	37	-1.0	-49.64	313.70	2.56	-47.08
C#CCSCC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896695	0	29	-1.0	-49.62	291.65	1.56	-48.06
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=NC=CC=N2)=C1	REAL250004896696	0	28	-1.0	-58.55	270.46	-0.59	-59.14
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2C3CCC(=O)C32)=C1	REAL250004896697	0	33	-1.0	-50.66	297.80	1.44	-49.22
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896698	0	37	-1.0	-46.95	323.34	1.11	-45.84
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2=CON=C2)=C1	REAL250004896699	0	29	-1.0	-47.07	276.34	0.11	-46.96
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCN2C=NN=N2)=C1	REAL250004896700	0	31	-1.0	-45.73	292.29	-0.14	-45.87
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)=C1	REAL250004896701	0	34	-1.0	-51.60	297.33	2.28	-49.32
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2CC=CCC2)=C1	REAL250004896702	0	37	-1.0	-48.46	313.30	2.90	-45.56
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(C)C=CCC2)=C1	REAL250004896703	0	34	-1.0	-49.68	296.80	2.03	-47.65
CCCCC1(C(=O)[N-]S(=O)(=O)C2=CN=CC(C)=C2)CC1	REAL250004896704	0	39	-1.0	-51.44	337.26	3.23	-48.21
CC1=CC(CC(=O)[N-]S(=O)(=O)C2=CC(C)=CN=C2)=NO1	REAL250004896705	0	32	-1.0	-55.54	297.52	0.89	-54.65
CC1=NOC(CC(=O)[N-]S(=O)(=O)C2=CC(C)=CN=C2)=C1	REAL250004896706	0	32	-1.0	-49.13	298.29	0.88	-48.25
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896707	0	36	-1.0	-46.60	312.89	2.31	-44.29
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896708	0	37	-1.0	-46.42	318.47	0.63	-45.79
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)N2C)=C1	REAL250004896709	0	34	-1.0	-48.21	301.20	-0.28	-48.49
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CC=C(F)O2)=C1	REAL250004896710	0	27	-1.0	-46.23	267.84	0.13	-46.10
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(C)CC=CC2)=C1	REAL250004896711	0	34	-1.0	-48.70	296.34	2.03	-46.67
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(C(C)C)COC2)=C1	REAL250004896712	0	37	-1.0	-50.46	308.96	0.02	-50.44
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2=CN(C)N=N2)=C1	REAL250004896713	0	32	-1.0	-60.61	297.39	-0.74	-61.35
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H](C)N2C=NN=N2)=C1	REAL250004896714	0	31	-1.0	-39.94	287.65	-0.63	-40.57
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896715	0	33	-1.0	-49.00	300.96	-1.97	-50.97
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3CCCO[C@H]32)=C1	REAL250004896716	0	35	-1.0	-49.47	303.37	0.56	-48.91
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCC2CC2(C)C)=C1	REAL250004896717	0	39	-1.0	-47.76	334.47	3.20	-44.56
COC1CCCC1C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896718	0	37	-1.0	-54.23	316.62	0.79	-53.44
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC3CCCC32)=C1	REAL250004896719	0	37	-1.0	-50.71	310.72	2.74	-47.97
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CCCOCC2)=C1	REAL250004896720	0	35	-1.0	-50.12	301.92	0.63	-49.49
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCC2(C)CC2)=C1	REAL250004896721	0	36	-1.0	-47.64	310.80	2.41	-45.23
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCC2F)=C1	REAL250004896722	0	30	-1.0	-52.52	272.52	1.12	-51.40
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)C1=CC(C)=CN=C1	REAL250004896723	0	32	-1.0	-47.80	297.49	0.67	-47.13
COC1(CC(=O)[N-]S(=O)(=O)C2=CN=CC(C)=C2)CC1	REAL250004896724	0	34	-1.0	-50.39	302.84	0.00	-50.39
CC1=NSC(C(=O)[N-]S(=O)(=O)C2=CC(C)=CN=C2)=C1	REAL250004896725	0	29	-1.0	-46.22	286.73	0.23	-45.99
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)=C1	REAL250004896726	0	30	-1.0	-49.65	279.83	1.31	-48.34
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(C)(C)CF)=C1	REAL250004896727	0	32	-1.0	-43.32	286.78	1.00	-42.32
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC=CCO2)=C1	REAL250004896728	0	32	-1.0	-50.97	287.42	0.98	-49.99
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2CC(F)C2)=C1	REAL250004896729	0	33	-1.0	-50.21	295.87	1.88	-48.33
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896730	0	36	-1.0	-47.58	318.51	2.47	-45.11
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)=C1	REAL250004896731	0	28	-1.0	-44.09	272.58	0.96	-43.13
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCC(=O)N(C)C)=C1	REAL250004896732	0	36	-1.0	-48.80	318.33	0.00	-48.80
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-])=C1	REAL250004896733	0	31	-1.0	-49.40	291.95	0.89	-48.51
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)=C1	REAL250004896734	0	28	-1.0	-56.19	268.81	0.80	-55.39
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896735	0	33	-1.0	-47.16	297.01	1.69	-45.47
CCC(C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1)C(C)C	REAL250004896736	0	38	-1.0	-46.71	311.76	2.87	-43.84
CC(=CC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1)C(C)C	REAL250004896737	0	36	-1.0	-49.57	308.92	2.26	-47.31
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCC2=CON=C2)=C1	REAL250004896738	0	32	-1.0	-46.63	297.74	0.90	-45.73
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2C3CCOCC32)=C1	REAL250004896739	0	35	-1.0	-52.90	295.89	1.83	-51.07
CC(C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1)=C1CC1	REAL250004896740	0	31	-1.0	-51.33	286.25	2.03	-49.30
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CC(C)=C2)OC=N1	REAL250004896741	0	32	-1.0	-49.60	295.57	-1.95	-51.55
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC(C)=CN=C2)N=CS1	REAL250004896742	0	29	-1.0	-54.35	281.74	-0.29	-54.64
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(C)CC(C)(C)C2)=C1	REAL250004896743	0	39	-1.0	-50.39	321.36	2.56	-47.83
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC(F)C2)=C1	REAL250004896744	0	30	-1.0	-48.94	274.73	1.11	-47.83
CCC(F)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896745	0	29	-1.0	-46.29	269.32	0.52	-45.77
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(C)CC(C)C2)=C1	REAL250004896746	0	36	-1.0	-50.28	302.09	1.98	-48.30
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896747	0	34	-1.0	-57.34	306.09	1.34	-56.00
C#CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC(C)=C2)CCCC1	REAL250004896748	0	35	-1.0	-50.64	309.55	2.51	-48.13
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(C)CC(C#N)C2)=C1	REAL250004896749	0	34	-1.0	-46.44	303.08	1.63	-44.81
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2=CC=NN2C)=C1	REAL250004896750	0	33	-1.0	-48.93	301.62	0.22	-48.71
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CC(C)=C2)CCO1	REAL250004896751	0	32	-1.0	-49.57	286.01	0.38	-49.19
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896752	0	34	-1.0	-52.62	304.00	2.92	-49.70
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCC(N)=O)=C1	REAL250004896753	0	30	-1.0	-48.57	279.04	-3.45	-52.02
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2NC(=O)CC2C)=C1	REAL250004896754	0	34	-1.0	-49.17	299.42	-1.63	-50.80
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC2F)=C1	REAL250004896755	0	27	-1.0	-52.92	258.07	0.56	-52.36
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CN2N=CN=N2)=C1	REAL250004896756	0	28	-1.0	-48.88	271.68	-1.12	-50.00
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896757	0	36	-1.0	-47.60	313.83	2.42	-45.18
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(C)CCC(=O)C2)=C1	REAL250004896758	0	35	-1.0	-52.88	306.04	1.24	-51.64
CCCC(CC)CC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896759	0	41	-1.0	-48.25	337.33	3.11	-45.14
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C=CC2CC2)=C1	REAL250004896760	0	31	-1.0	-49.96	286.91	1.90	-48.06
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C[C@H]2COC(=O)N2)=C1	REAL250004896761	0	32	-1.0	-48.85	293.05	-2.94	-51.79
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=NN(C)C(F)=C2)=C1	REAL250004896762	0	30	-1.0	-50.75	289.31	-0.29	-51.04
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(F)CC2CC2)=C1	REAL250004896763	0	33	-1.0	-46.53	300.89	2.07	-44.46
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2COC(=O)N2)=C1	REAL250004896764	0	29	-1.0	-46.86	273.78	-3.69	-50.55
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2COC(=O)N2)=C1	REAL250004896765	0	29	-1.0	-46.76	273.73	-3.69	-50.45
CCC(CC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1)C1CC1	REAL250004896766	0	39	-1.0	-47.38	326.83	3.13	-44.25
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896767	0	34	-1.0	-51.00	302.70	2.61	-48.39
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCOC2CC2)=C1	REAL250004896768	0	34	-1.0	-45.73	307.24	0.54	-45.19
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@](O)(C#N)C2)=C1	REAL250004896769	0	32	-1.0	-46.38	299.40	-2.11	-48.49
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(C)CC(F)C2)=C1	REAL250004896770	0	33	-1.0	-55.22	291.44	1.62	-53.60
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(C)CCC(C)C2)=C1	REAL250004896771	0	39	-1.0	-50.38	324.01	2.72	-47.66
CCSC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896772	0	33	-1.0	-49.89	304.32	1.60	-48.29
CCC1(C)CC(C(=O)[N-]S(=O)(=O)C2=CN=CC(C)=C2)C1	REAL250004896773	0	39	-1.0	-49.25	325.54	2.72	-46.53
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC(C)C(F)F)=C1	REAL250004896774	0	32	-1.0	-46.48	290.99	1.32	-45.16
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=C1	REAL250004896775	0	30	-1.0	-49.49	273.25	1.18	-48.31
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC(C)=CN=C2)C=NS1	REAL250004896776	0	29	-1.0	-45.03	282.13	0.52	-44.51
CCN1C=NC(C(=O)[N-]S(=O)(=O)C2=CN=CC(C)=C2)=N1	REAL250004896777	0	32	-1.0	-61.72	299.14	1.22	-60.50
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(F)CC(C)C)=C1	REAL250004896778	0	35	-1.0	-46.43	306.27	1.77	-44.66
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896779	0	30	-1.0	-45.63	292.68	1.57	-44.06
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(C)CC2CCC2)=C1	REAL250004896780	0	39	-1.0	-48.59	327.97	3.07	-45.52
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCCC2CCC2)=C1	REAL250004896781	0	39	-1.0	-47.67	332.57	3.35	-44.32
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCC[N@@H+](C)C2)=C1	REAL250004896782	0	39	0.0	-42.17	316.27	2.25	-39.92
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCC[N@H+](C)C2)=C1	REAL250004896782	1	39	0.0	-42.16	316.25	2.25	-39.91
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896783	0	39	-1.0	-46.01	323.70	2.70	-43.31
CCC(CC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1)OC	REAL250004896784	0	36	-1.0	-48.89	310.05	0.99	-47.90
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC(=O)C2(C)C)=C1	REAL250004896785	0	35	-1.0	-43.43	309.22	1.06	-42.37
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C(C)C)=C1	REAL250004896786	0	36	-1.0	-49.92	313.70	2.49	-47.43
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)OC3)=C1	REAL250004896787	0	35	-1.0	-47.60	307.56	0.11	-47.49
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C23CC(C2)CO3)=C1	REAL250004896788	0	32	-1.0	-52.11	285.51	-0.34	-52.45
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)=C1	REAL250004896789	0	34	-1.0	-48.37	295.35	2.16	-46.21
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2CC(=O)C2)=C1	REAL250004896790	0	32	-1.0	-48.22	291.98	0.87	-47.35
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC(C(C)C)C2)=C1	REAL250004896791	0	39	-1.0	-49.27	329.89	2.97	-46.30
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2=CN=CN=C2)=C1	REAL250004896792	0	31	-1.0	-46.89	290.99	0.71	-46.18
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(C)(C)CC#N)=C1	REAL250004896793	0	33	-1.0	-41.51	298.57	1.14	-40.37
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)CO3)=C1	REAL250004896794	0	35	-1.0	-51.76	307.42	0.16	-51.60
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC(C)(F)C2)=C1	REAL250004896795	0	33	-1.0	-45.91	295.52	1.69	-44.22
CCSCC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896796	0	30	-1.0	-48.69	285.88	1.03	-47.66
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCC(C)O2)=C1	REAL250004896797	0	34	-1.0	-52.46	298.68	1.11	-51.35
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C23CCC(CO2)C3)=C1	REAL250004896798	0	35	-1.0	-53.11	301.66	0.21	-52.90
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC3(CC3F)C2)=C1	REAL250004896799	0	34	-1.0	-49.15	307.23	2.49	-46.66
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(C#N)CC2(C)C)=C1	REAL250004896800	0	34	-1.0	-45.81	307.27	1.93	-43.88
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C[C@@H]2CC=CCC2)=C1	REAL250004896801	0	37	-1.0	-48.40	313.21	2.91	-45.49
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC=C(C)CC2)=CN=C1	REAL250004896802	0	37	-1.0	-48.55	316.27	2.76	-45.79
CC[C@H](CC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1)C(C)C	REAL250004896803	0	41	-1.0	-47.94	324.78	2.62	-45.32
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC23CC(C2)C3)=C1	REAL250004896804	0	34	-1.0	-49.12	295.14	2.42	-46.70
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C=CC2CCCO2)=C1	REAL250004896805	0	35	-1.0	-51.35	311.51	0.58	-50.77
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896806	0	34	-1.0	-50.06	311.20	2.52	-47.54
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2CC=CC2)=C1	REAL250004896807	0	34	-1.0	-48.38	297.38	2.24	-46.14
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCCCCF)=C1	REAL250004896808	0	35	-1.0	-48.45	312.44	2.19	-46.26
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC(=O)CO2)=C1	REAL250004896809	0	30	-1.0	-47.31	280.45	-0.63	-47.94
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)C1=CC(C)=CN=C1	REAL250004896810	0	31	-1.0	-49.72	291.31	-0.90	-50.62
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2=CN=NN2C)=C1	REAL250004896811	0	32	-1.0	-48.89	295.74	-0.98	-49.87
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](F)C3)=C1	REAL250004896812	0	31	-1.0	-52.17	286.93	1.78	-50.39
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=NC=C(F)C=N2)=C1	REAL250004896813	0	28	-1.0	-51.24	276.89	-0.52	-51.76
CC1=NN(CC(=O)[N-]S(=O)(=O)C2=CC(C)=CN=C2)N=N1	REAL250004896814	0	31	-1.0	-49.88	293.66	-1.25	-51.13
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2CC3CC3C2)=C1	REAL250004896815	0	37	-1.0	-48.48	315.12	3.12	-45.36
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CCCOC2)=C1	REAL250004896816	0	32	-1.0	-49.81	286.04	-0.08	-49.89
C=CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC(C)=C2)CCC1	REAL250004896817	0	34	-1.0	-50.62	296.41	2.29	-48.33
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C23CCC(C2)OC3)=C1	REAL250004896818	0	35	-1.0	-47.91	301.34	0.12	-47.79
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H](C)C3)=C1	REAL250004896819	0	34	-1.0	-51.06	299.98	2.30	-48.76
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2COC(=O)O2)=C1	REAL250004896820	0	28	-1.0	-48.03	269.95	0.16	-47.87
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(C)C2CCOC2)=C1	REAL250004896821	0	37	-1.0	-48.85	314.63	0.37	-48.48
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896822	0	30	-1.0	-50.03	274.29	-0.21	-50.24
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)=C1	REAL250004896823	0	34	-1.0	-49.44	294.34	2.25	-47.19
CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=CC(C)=CN=C2)=C1	REAL250004896824	0	32	-1.0	-55.76	296.31	0.88	-54.88
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2OCCC2C)=C1	REAL250004896825	0	37	-1.0	-53.20	311.81	1.15	-52.05
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC(C)=CN=C2)=NN1C	REAL250004896826	0	33	-1.0	-59.54	302.17	0.23	-59.31
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CN=CC(C)=C3)C[C@@H]12	REAL250004896827	0	35	-1.0	-54.74	313.70	0.67	-54.07
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2(C)CCCO2)=C1	REAL250004896828	0	37	-1.0	-52.45	312.51	1.51	-50.94
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2CC3(CC3)C2)=C1	REAL250004896829	0	37	-1.0	-48.51	321.55	3.18	-45.33
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896830	0	41	-1.0	-48.42	336.90	2.93	-45.49
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)=C1	REAL250004896831	0	27	-1.0	-47.70	263.36	0.70	-47.00
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)=C1	REAL250004896832	0	27	-1.0	-47.55	263.35	0.70	-46.85
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](C)C3)=C1	REAL250004896833	0	34	-1.0	-51.65	301.30	2.33	-49.32
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)O2)=C1	REAL250004896834	0	30	-1.0	-53.85	279.68	0.98	-52.87
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(F)C2CCC2)=C1	REAL250004896835	0	33	-1.0	-47.19	293.59	1.77	-45.42
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C23CC(C2)OC3)=C1	REAL250004896836	0	32	-1.0	-47.30	285.64	-0.49	-47.79
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)=C1	REAL250004896837	0	33	-1.0	-48.28	281.52	1.71	-46.57
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCO[C@H]2C)=C1	REAL250004896838	0	34	-1.0	-48.39	292.00	-0.32	-48.71
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C(F)F)=C1	REAL250004896839	0	30	-1.0	-54.45	275.00	1.43	-53.02
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(C#N)CC(=O)C2)=C1	REAL250004896840	0	30	-1.0	-46.04	290.07	0.26	-45.78
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCC(C)(C)C#N)=C1	REAL250004896841	0	36	-1.0	-48.95	317.34	1.79	-47.16
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2CCC(=O)C2)=C1	REAL250004896842	0	35	-1.0	-51.22	307.64	1.45	-49.77
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(C)C=CCCC2)=C1	REAL250004896843	0	37	-1.0	-50.04	311.57	2.56	-47.48
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(C3CCC3)CC2)=C1	REAL250004896844	0	37	-1.0	-51.56	313.73	3.03	-48.53
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCC(C)(C)F)=C1	REAL250004896845	0	35	-1.0	-47.28	306.89	1.81	-45.47
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CN2C=NC=N2)=C1	REAL250004896846	0	29	-1.0	-52.94	276.36	1.58	-51.36
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]([NH+](C)C)C2)=C1	REAL250004896847	0	39	0.0	-55.64	326.61	2.17	-53.47
C#CCOCC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896848	0	29	-1.0	-51.69	281.71	0.59	-51.10
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896849	0	29	-1.0	-50.96	274.73	1.66	-49.30
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)=C1	REAL250004896850	0	28	-1.0	-46.76	265.72	-3.69	-50.45
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2C3C4CC2CC43)=C1	REAL250004896851	0	35	-1.0	-51.14	298.93	2.66	-48.48
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C=CC2CCC2)=C1	REAL250004896852	0	34	-1.0	-49.93	303.34	2.43	-47.50
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC(C)=CN=C2)=CN1C	REAL250004896853	0	34	-1.0	-58.96	307.33	2.09	-56.87
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC(C)=CN=C2)O1	REAL250004896854	0	29	-1.0	-49.37	278.11	-2.54	-51.91
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1CCOCC1	REAL250004896855	0	33	-1.0	-44.79	297.22	-0.92	-45.71
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004896856	0	28	-1.0	-45.96	276.60	-0.43	-46.39
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004896857	0	26	-1.0	-48.38	264.05	-0.76	-49.14
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1CC1	REAL250004896858	0	26	-1.0	-45.26	254.51	-0.26	-45.52
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004896859	0	29	-1.0	-48.50	281.63	1.35	-47.15
CC(C)CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896860	0	31	-1.0	-43.63	282.23	0.32	-43.31
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1CCCCC1	REAL250004896861	0	35	-1.0	-45.21	306.17	1.50	-43.71
CCCCCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896862	0	34	-1.0	-43.79	308.46	1.28	-42.51
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1=CSC=C1	REAL250004896863	0	26	-1.0	-47.53	272.77	0.21	-47.32
CC1=C(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=NN2C)C=CO1	REAL250004896864	0	29	-1.0	-47.49	282.35	0.05	-47.44
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004896865	0	33	-1.0	-45.54	299.34	1.48	-44.06
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004896866	0	26	-1.0	-48.39	264.37	-0.77	-49.16
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1CCC1	REAL250004896867	0	29	-1.0	-45.13	270.69	0.25	-44.88
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004896868	0	32	-1.0	-45.11	287.06	0.83	-44.28
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1=CC=CS1	REAL250004896869	0	26	-1.0	-46.91	272.82	0.27	-46.64
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C	REAL250004896870	0	34	-1.0	-42.67	297.19	0.84	-41.83
CCOCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896871	0	29	-1.0	-46.29	278.54	-0.70	-46.99
CC(C)=CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896872	0	29	-1.0	-45.99	273.46	0.25	-45.74
CC(C)CCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896873	0	34	-1.0	-43.98	304.58	1.01	-42.97
CN1C=C(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=NN2C)C=N1	REAL250004896874	0	29	-1.0	-47.60	286.01	-0.97	-48.57
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004896875	0	33	-1.0	-44.83	298.02	1.38	-43.45
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)CSCC#N	REAL250004896876	0	27	-1.0	-47.37	287.87	0.02	-47.35
CN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896877	0	30	-1.0	-48.85	285.68	1.19	-47.66
CSC(C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896878	0	29	-1.0	-46.24	285.50	-0.04	-46.28
COCCCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896879	0	32	-1.0	-45.52	299.18	-1.21	-46.73
CCOC(C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896880	0	32	-1.0	-47.06	298.80	-0.01	-47.07
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896881	0	30	-1.0	-52.91	286.95	-0.19	-53.10
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)COCC1CC1	REAL250004896882	0	33	-1.0	-46.85	310.24	0.88	-45.97
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)CC1CCCC1	REAL250004896883	0	35	-1.0	-44.78	307.19	1.59	-43.19
CC1CC1C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896884	0	29	-1.0	-45.83	275.88	0.41	-45.42
CCC(CC)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896885	0	34	-1.0	-43.79	298.53	1.52	-42.27
CCCCCCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896886	0	37	-1.0	-43.79	329.99	2.06	-41.73
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896887	0	32	-1.0	-51.26	304.77	-2.73	-53.99
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)CC1CCCO1	REAL250004896888	0	33	-1.0	-49.36	300.06	0.02	-49.34
CCOC1CC1C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896889	0	33	-1.0	-43.78	310.03	-0.36	-44.14
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896890	0	32	-1.0	-42.88	303.24	-2.54	-45.42
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=NN2C)O1	REAL250004896891	0	29	-1.0	-48.83	285.89	0.08	-48.75
CC1=C(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=NN2C)OC=C1	REAL250004896892	0	29	-1.0	-48.76	281.91	-0.07	-48.83
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896893	0	32	-1.0	-51.96	300.29	-1.04	-53.00
CSCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896894	0	26	-1.0	-45.05	267.07	-0.62	-45.67
CCC(C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896895	0	31	-1.0	-44.46	282.67	0.25	-44.21
CSCCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896896	0	29	-1.0	-41.98	288.73	0.19	-41.79
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004896897	0	31	-1.0	-44.84	284.43	0.15	-44.69
CC(C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896898	0	28	-1.0	-43.99	264.53	-0.38	-44.37
CCCCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896899	0	31	-1.0	-43.93	286.99	0.50	-43.43
CCCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896900	0	28	-1.0	-43.84	265.51	-0.29	-44.13
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)CC1CC1	REAL250004896901	0	29	-1.0	-44.30	274.93	0.49	-43.81
CC(=CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C)C1CC1	REAL250004896902	0	33	-1.0	-46.01	300.88	1.70	-44.31
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C=C1CCCC1	REAL250004896903	0	33	-1.0	-47.48	299.40	1.56	-45.92
COC(C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896904	0	29	-1.0	-46.74	276.93	-0.96	-47.70
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896905	0	35	-1.0	-45.48	316.63	1.81	-43.67
COC(C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896906	0	29	-1.0	-46.74	276.93	-0.96	-47.70
CC(CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C)C1CC1	REAL250004896907	0	35	-1.0	-43.80	311.88	1.77	-42.03
CC(C)OCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896908	0	32	-1.0	-46.76	298.83	0.04	-46.72
C=CCCOCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896909	0	33	-1.0	-46.11	312.87	0.66	-45.45
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1CNC(=O)C1	REAL250004896910	0	30	-1.0	-41.48	284.53	-3.48	-44.96
CCCOCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896911	0	32	-1.0	-46.32	300.06	0.10	-46.22
CCC(OC)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896912	0	32	-1.0	-47.00	293.59	-0.28	-47.28
CN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896913	0	29	-1.0	-43.59	280.53	-0.49	-44.08
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896914	0	34	-1.0	-45.52	298.67	0.63	-44.89
COC(C)CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896915	0	32	-1.0	-46.19	296.81	-0.43	-46.62
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896916	0	37	-1.0	-43.58	321.98	1.74	-41.84
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1CCCOC1	REAL250004896917	0	33	-1.0	-43.38	297.17	-0.90	-44.28
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1=CSC=N1	REAL250004896918	0	25	-1.0	-50.63	267.30	-1.85	-52.48
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896919	0	32	-1.0	-46.89	295.01	1.14	-45.75
CC1=C(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=NN2C)N=CO1	REAL250004896920	0	28	-1.0	-49.63	276.86	-3.42	-53.05
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1(C)CCCC1	REAL250004896921	0	35	-1.0	-46.07	306.38	1.34	-44.73
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004896922	0	25	-1.0	-49.59	258.88	-4.25	-53.84
COCC(C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896923	0	32	-1.0	-42.39	297.36	-1.29	-43.68
C=CCOCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896924	0	30	-1.0	-46.74	291.48	-0.13	-46.87
C=CCCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896925	0	29	-1.0	-43.51	278.33	0.27	-43.24
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004896926	0	32	-1.0	-43.89	297.11	1.28	-42.61
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896927	0	34	-1.0	-44.00	298.57	0.81	-43.19
CC(C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C)C(C)(C)C	REAL250004896928	0	37	-1.0	-43.35	310.45	1.18	-42.17
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896929	0	32	-1.0	-47.83	290.43	-0.52	-48.35
CCCC(C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896930	0	34	-1.0	-44.70	304.20	1.00	-43.70
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)CCC(C)(C)C	REAL250004896931	0	37	-1.0	-44.18	320.72	1.40	-42.78
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004896932	0	30	-1.0	-44.63	279.50	0.74	-43.89
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)CC1CCOC1	REAL250004896933	0	33	-1.0	-44.66	298.95	-0.94	-45.60
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004896934	0	32	-1.0	-44.61	291.90	1.02	-43.59
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896935	0	37	-1.0	-42.68	311.41	1.32	-41.36
CCC=CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896936	0	29	-1.0	-45.94	278.66	0.32	-45.62
CCC1(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=NN2C)CC1	REAL250004896937	0	32	-1.0	-47.06	296.75	0.92	-46.14
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)CCC1CCC1	REAL250004896938	0	35	-1.0	-44.12	313.72	1.80	-42.32
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004896939	0	28	-1.0	-46.37	271.75	-1.18	-47.55
CC(C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C)C1CC1	REAL250004896940	0	32	-1.0	-44.97	293.83	1.05	-43.92
CCC1(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=NN2C)CCC1	REAL250004896941	0	35	-1.0	-47.02	307.11	1.27	-45.75
CCOCCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896942	0	32	-1.0	-42.35	299.55	-1.02	-43.37
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1(C)CCC1	REAL250004896943	0	32	-1.0	-46.19	289.25	0.78	-45.41
C=CCCCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896944	0	32	-1.0	-43.87	299.79	1.06	-42.81
CCCC1(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=NN2C)CC1	REAL250004896945	0	35	-1.0	-47.47	318.40	1.69	-45.78
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004896946	0	30	-1.0	-47.52	282.04	0.84	-46.68
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=NN2C)=C1	REAL250004896947	0	30	-1.0	-53.11	290.78	0.86	-52.25
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004896948	0	30	-1.0	-47.58	283.17	0.95	-46.63
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1(C)CCCO1	REAL250004896949	0	33	-1.0	-46.47	299.34	-0.89	-47.36
CCC1(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=NN2C)COC1	REAL250004896950	0	33	-1.0	-46.29	298.31	-1.13	-47.42
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896951	0	35	-1.0	-45.55	308.18	1.59	-43.96
CC=C(C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896952	0	29	-1.0	-47.02	274.42	0.32	-46.70
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004896953	0	33	-1.0	-46.44	301.79	1.68	-44.76
CCC(CC)CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896954	0	37	-1.0	-44.34	314.59	1.49	-42.85
CCC(=CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C)CC	REAL250004896955	0	35	-1.0	-45.53	313.78	1.75	-43.78
CC(C)C1(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=NN2C)CC1	REAL250004896956	0	35	-1.0	-46.93	308.97	1.48	-45.45
CC1CC(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=NN2C)C1	REAL250004896957	0	32	-1.0	-45.08	290.45	0.84	-44.24
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1(C)CC1	REAL250004896958	0	29	-1.0	-45.86	274.21	0.41	-45.45
CSC=CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896959	0	27	-1.0	-45.15	279.64	-0.14	-45.29
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004896960	0	32	-1.0	-45.04	290.07	1.00	-44.04
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004896961	0	29	-1.0	-46.50	284.72	0.08	-46.42
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1CCCCO1	REAL250004896962	0	33	-1.0	-48.07	298.26	0.33	-47.74
CC1=C(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=NN2C)CCC1	REAL250004896963	0	33	-1.0	-47.58	298.99	1.54	-46.04
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004896964	0	32	-1.0	-45.32	291.08	0.96	-44.36
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004896965	0	30	-1.0	-41.94	281.17	-1.92	-43.86
CC1CCCC1C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004896966	0	35	-1.0	-45.73	303.07	1.33	-44.40
CC(CS(=O)(=O)[N-]C(=O)C1(C)CCOCC1)C1CC1	REAL250004897461	0	41	-1.0	-48.17	322.42	2.56	-45.61
CCCC(C)CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897462	0	42	-1.0	-47.60	333.18	4.79	-42.81
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897463	0	45	-1.0	-47.93	350.47	5.31	-42.62
CC1=CC=C(F)C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)=C1	REAL250004897464	0	37	-1.0	-57.67	318.81	5.16	-52.51
CC(CS(=O)(=O)[N-]C(=O)C1CCCOC1)C1CC1	REAL250004897465	0	38	-1.0	-47.25	308.42	2.20	-45.05
CC(CS(=O)(=O)[N-]C(=O)C1=CSC=N1)C1CC1	REAL250004897466	0	30	-1.0	-54.93	278.57	1.26	-53.67
CC(CS(=O)(=O)[N-]C(=O)CC1CC2CCC1C2)C1CC1	REAL250004897467	0	44	-1.0	-50.16	339.93	5.58	-44.58
CCC=C(C)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897468	0	37	-1.0	-51.54	306.23	4.23	-47.31
CC(CS(=O)(=O)[N-]C(=O)CCCN1C=CC=N1)C1CC1	REAL250004897469	0	40	-1.0	-55.20	339.13	3.80	-51.40
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)N=CO1	REAL250004897470	0	33	-1.0	-53.24	289.68	-0.32	-53.56
CC(CS(=O)(=O)[N-]C(=O)C1(C)CCCC1)C1CC1	REAL250004897471	0	40	-1.0	-50.60	317.78	4.44	-46.16
CC(CS(=O)(=O)[N-]C(=O)C1=CC=CN(C)C1=O)C1CC1	REAL250004897472	0	37	-1.0	-69.68	316.22	3.56	-66.12
CC(CS(=O)(=O)[N-]C(=O)C1=COC=N1)C1CC1	REAL250004897473	0	30	-1.0	-53.27	270.11	-1.14	-54.41
COC(=O)NCCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897474	0	38	-1.0	-50.89	326.86	-0.24	-51.13
CC(CS(=O)(=O)[N-]C(=O)CC1=CCCCC1)C1CC1	REAL250004897475	0	41	-1.0	-49.31	331.12	5.25	-44.06
CC(CS(=O)(=O)[N-]C(=O)CCCC(C)(C)C)C1CC1	REAL250004897476	0	45	-1.0	-48.33	353.46	5.27	-43.06
CCC(CC(=O)[N-]S(=O)(=O)CC(C)C1CC1)C(C)C	REAL250004897477	0	45	-1.0	-49.00	342.77	4.97	-44.03
COCC(C)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897478	0	37	-1.0	-46.31	308.60	1.80	-44.51
C=CCOCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897479	0	35	-1.0	-51.02	302.70	2.83	-48.19
CC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)=CC=C1F	REAL250004897480	0	37	-1.0	-48.17	319.55	5.14	-43.03
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897481	0	37	-1.0	-53.19	315.39	2.71	-50.48
CCN1C=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)C=N1	REAL250004897482	0	37	-1.0	-51.80	318.78	3.01	-48.79
COC1=NC=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)C=N1	REAL250004897483	0	36	-1.0	-45.17	314.87	-0.86	-46.03
CCCCOCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897484	0	40	-1.0	-50.56	332.80	3.84	-46.72
CC(CS(=O)(=O)[N-]C(=O)CC1CCOCC1)C1CC1	REAL250004897485	0	41	-1.0	-47.40	326.14	2.88	-44.52
CSCC(C)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897486	0	37	-1.0	-46.25	318.37	3.84	-42.41
CC(CS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C21)C1CC1	REAL250004897487	0	38	-1.0	-51.05	320.47	5.58	-45.47
CC(CS(=O)(=O)[N-]C(=O)C1CCCC(C)C1)C1CC1	REAL250004897488	0	43	-1.0	-49.96	331.71	4.98	-44.98
CC(CS(=O)(=O)[N-]C(=O)CCC1CC1)C1CC1	REAL250004897489	0	37	-1.0	-48.15	308.34	4.37	-43.78
CC(C)C(C)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897490	0	39	-1.0	-47.97	309.79	3.87	-44.10
CC(CS(=O)(=O)[N-]C(=O)C1CCSCC1)C1CC1	REAL250004897491	0	38	-1.0	-46.74	316.79	4.32	-42.42
CC(C)N1C=CC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)=N1	REAL250004897492	0	40	-1.0	-59.16	336.72	3.46	-55.70
CC(CS(=O)(=O)[N-]C(=O)C(C)C(C)(C)C)C1CC1	REAL250004897493	0	42	-1.0	-47.05	321.70	4.18	-42.87
COC(C)(C)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897494	0	37	-1.0	-52.44	301.68	2.45	-49.99
CC(CS(=O)(=O)[N-]C(=O)C1CC2CCC1O2)C1CC1	REAL250004897495	0	39	-1.0	-53.93	313.49	2.50	-51.43
CCCC(C)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897496	0	39	-1.0	-48.97	315.39	4.10	-44.87
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)N=NN1C	REAL250004897497	0	36	-1.0	-54.20	308.78	1.13	-53.07
CC(CS(=O)(=O)[N-]C(=O)CCC(C)(C)C)C1CC1	REAL250004897498	0	42	-1.0	-48.42	331.96	4.49	-43.93
CC(CS(=O)(=O)[N-]C(=O)C1CC=CC1)C1CC1	REAL250004897499	0	35	-1.0	-48.99	290.76	3.81	-45.18
CCC1=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)N=CO1	REAL250004897500	0	36	-1.0	-53.82	309.59	0.42	-53.40
CC(CS(=O)(=O)[N-]C(=O)C=CC1CCCCC1)C1CC1	REAL250004897501	0	44	-1.0	-50.36	352.34	5.94	-44.42
CSCCCCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897502	0	40	-1.0	-47.13	342.96	4.82	-42.31
CC(CS(=O)(=O)[N-]C(=O)CC1CCOC1)C1CC1	REAL250004897503	0	38	-1.0	-48.21	310.18	2.14	-46.07
CC(CS(=O)(=O)[N-]C(=O)C1CCC(C)CC1)C1CC1	REAL250004897504	0	43	-1.0	-50.05	331.71	5.00	-45.05
CC(CS(=O)(=O)[N-]C(=O)C(C)C1=CC=CO1)C1CC1	REAL250004897505	0	37	-1.0	-51.75	316.08	4.23	-47.52
CC1=CC(F)=CC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)=C1	REAL250004897506	0	37	-1.0	-49.82	320.68	5.17	-44.65
CC(CS(=O)(=O)[N-]C(=O)CC1CCC1)C1CC1	REAL250004897507	0	37	-1.0	-48.80	303.13	4.10	-44.70
CCC(C)(C)CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897508	0	42	-1.0	-46.44	322.64	4.32	-42.12
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)CC(C)C2CC2)O1	REAL250004897509	0	40	-1.0	-53.19	337.97	5.07	-48.12
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897510	0	36	-1.0	-49.35	304.06	3.29	-46.06
CC(CS(=O)(=O)[N-]C(=O)C(C)C1CCCC1)C1CC1	REAL250004897511	0	43	-1.0	-49.86	337.12	5.19	-44.67
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)C(F)=C1	REAL250004897512	0	37	-1.0	-57.45	318.81	5.17	-52.28
CCC1(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)CC1	REAL250004897513	0	37	-1.0	-51.16	308.36	4.02	-47.14
CC1=CSC=C1C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897514	0	34	-1.0	-51.29	300.91	3.94	-47.35
CC(CS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)S1)C1CC1	REAL250004897515	0	32	-1.0	-45.11	305.66	3.95	-41.16
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)O1	REAL250004897516	0	37	-1.0	-53.74	315.09	3.81	-49.93
CC(CS(=O)(=O)[N-]C(=O)CCC1CCC1)C1CC1	REAL250004897517	0	40	-1.0	-48.34	324.95	4.89	-43.45
C=CCOCCCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897518	0	41	-1.0	-49.75	345.16	3.42	-46.33
CC(CS(=O)(=O)[N-]C(=O)C1=COCC1)C1CC1	REAL250004897519	0	33	-1.0	-50.47	282.98	1.90	-48.57
CC(CS(=O)(=O)[N-]C(=O)CCC(F)(F)F)C1CC1	REAL250004897520	0	33	-1.0	-42.70	294.86	3.20	-39.50
CC(CS(=O)(=O)[N-]C(=O)C(C)C1CC1)C1CC1	REAL250004897521	0	37	-1.0	-49.32	305.07	4.14	-45.18
CC(CS(=O)(=O)[N-]C(=O)C(C)C1=CN(C)N=C1)C1CC1	REAL250004897522	0	40	-1.0	-53.26	336.99	3.36	-49.90
CC(CS(=O)(=O)[N-]C(=O)CCC1=COC=C1)C1CC1	REAL250004897523	0	37	-1.0	-49.10	317.37	3.78	-45.32
CC(C)CC(C)(C)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897524	0	45	-1.0	-48.31	343.33	5.09	-43.22
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897525	0	36	-1.0	-55.20	304.73	3.16	-52.04
CCC1(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)CCC1	REAL250004897526	0	40	-1.0	-51.52	321.03	4.47	-47.05
CC(CS(=O)(=O)[N-]C(=O)C1C(C)(C)C1(C)C)C1CC1	REAL250004897527	0	43	-1.0	-50.50	337.77	5.16	-45.34
CCOCCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897528	0	37	-1.0	-46.06	310.75	2.08	-43.98
CC(CS(=O)(=O)[N-]C(=O)CCC1CCOC1)C1CC1	REAL250004897529	0	41	-1.0	-49.33	330.68	2.82	-46.51
CC(CS(=O)(=O)[N-]C(=O)C1=CC(C#N)=CS1)C1CC1	REAL250004897530	0	32	-1.0	-48.93	304.98	3.76	-45.17
CC(CS(=O)(=O)[N-]C(=O)C1(C)CCC1)C1CC1	REAL250004897531	0	37	-1.0	-50.53	301.30	3.90	-46.63
C=CCCCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897532	0	37	-1.0	-47.98	311.03	4.15	-43.83
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)CC(C)C2CC2)O1	REAL250004897533	0	40	-1.0	-48.63	339.30	4.76	-43.87
COC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)=N1	REAL250004897534	0	37	-1.0	-53.32	320.88	1.06	-52.26
CC(CS(=O)(=O)[N-]C(=O)COC1CCOC1)C1CC1	REAL250004897535	0	39	-1.0	-50.31	325.23	1.70	-48.61
CC(CS(=O)(=O)[N-]C(=O)C1CC12CCCC2)C1CC1	REAL250004897536	0	41	-1.0	-50.97	328.24	5.29	-45.68
CC(CS(=O)(=O)[N-]C(=O)C1CC(F)(F)C1)C1CC1	REAL250004897537	0	34	-1.0	-43.84	295.21	3.49	-40.35
CCCC1(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)CC1	REAL250004897538	0	40	-1.0	-51.73	329.73	4.78	-46.95
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897539	0	45	-1.0	-51.40	341.75	4.69	-46.71
CC(CS(=O)(=O)[N-]C(=O)C1=CCCC1)C1CC1	REAL250004897540	0	35	-1.0	-52.23	293.26	3.95	-48.28
CC(CS(=O)(=O)[N-]C(=O)C1=CN(C)C=C1)C1CC1	REAL250004897541	0	35	-1.0	-58.02	302.03	3.97	-54.05
CC(CS(=O)(=O)[N-]C(=O)C=C1CCC1)C1CC1	REAL250004897542	0	35	-1.0	-51.92	294.40	4.03	-47.89
CC(CS(=O)(=O)[N-]C(=O)CC1CCCCO1)C1CC1	REAL250004897543	0	41	-1.0	-52.19	329.34	3.90	-48.29
CC(CS(=O)(=O)[N-]C(=O)C1(C)CCCO1)C1CC1	REAL250004897544	0	38	-1.0	-51.68	309.93	2.21	-49.47
CCC1(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)COC1	REAL250004897545	0	38	-1.0	-50.06	310.61	1.95	-48.11
COCC(C)CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897546	0	40	-1.0	-48.85	326.39	2.48	-46.37
CC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897547	0	40	-1.0	-49.09	333.51	4.21	-44.88
CC(CS(=O)(=O)[N-]C(=O)CC1=CC=CN=C1)C1CC1	REAL250004897548	0	36	-1.0	-49.10	310.07	3.24	-45.86
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897549	0	40	-1.0	-51.74	327.55	5.78	-45.96
CC(CS(=O)(=O)[N-]C(=O)C1CCNC(=O)C1)C1CC1	REAL250004897550	0	38	-1.0	-48.48	314.24	0.60	-47.88
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897551	0	36	-1.0	-49.56	304.11	3.25	-46.31
CCC1(C)CC1C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897552	0	40	-1.0	-50.44	319.41	4.57	-45.87
CC(CS(=O)(=O)[N-]C(=O)C1CC12CCC2)C1CC1	REAL250004897553	0	38	-1.0	-50.78	313.05	4.75	-46.03
CCC(CC)CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897554	0	42	-1.0	-48.35	329.71	4.64	-43.71
CC(CS(=O)(=O)[N-]C(=O)C1=CN=CC(F)=C1)C1CC1	REAL250004897555	0	33	-1.0	-45.83	294.25	2.72	-43.11
CCCC1(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)CCC1	REAL250004897556	0	43	-1.0	-51.82	340.09	5.14	-46.68
CCC(=CC(=O)[N-]S(=O)(=O)CC(C)C1CC1)CC	REAL250004897557	0	40	-1.0	-49.46	324.99	4.77	-44.69
CC1=CN=CC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)=C1	REAL250004897558	0	36	-1.0	-50.56	309.28	3.31	-47.25
CC(CS(=O)(=O)[N-]C(=O)CC1CCC(C)C1)C1CC1	REAL250004897559	0	43	-1.0	-48.94	339.49	5.25	-43.69
CC(CS(=O)(=O)[N-]C(=O)C=C1CCC(C)C1)C1CC1	REAL250004897560	0	41	-1.0	-51.20	330.54	5.24	-45.96
CC(C)C1(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)CC1	REAL250004897561	0	40	-1.0	-51.75	321.37	4.41	-47.34
CC(CS(=O)(=O)[N-]C(=O)C1CCSC1)C1CC1	REAL250004897562	0	35	-1.0	-44.50	298.07	3.63	-40.87
CC(CS(=O)(=O)[N-]C(=O)CCC1=NN=CN1)C1CC1	REAL250004897563	0	36	-1.0	-51.76	310.63	3.23	-48.53
CC(CS(=O)(=O)[N-]C(=O)CCC1=NNC=N1)C1CC1	REAL250004897563	1	36	-1.0	-53.79	311.25	2.84	-50.95
CC(CS(=O)(=O)[N-]C(=O)C1CC(C)C1)C1CC1	REAL250004897564	0	37	-1.0	-49.50	301.69	3.92	-45.58
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)=C1	REAL250004897565	0	37	-1.0	-54.28	318.30	3.84	-50.44
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897566	0	39	-1.0	-45.88	327.02	3.35	-42.53
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897567	0	41	-1.0	-48.04	336.26	5.69	-42.35
CSC=CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897568	0	32	-1.0	-49.38	290.88	2.95	-46.43
CCC1CCC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)O1	REAL250004897569	0	41	-1.0	-53.86	333.69	4.11	-49.75
CCC1(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)CCCC1	REAL250004897570	0	43	-1.0	-49.44	331.09	5.74	-43.70
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)=C1F	REAL250004897571	0	37	-1.0	-58.53	317.72	5.13	-53.40
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897572	0	39	-1.0	-55.03	322.89	3.88	-51.15
CC(CS(=O)(=O)[N-]C(=O)C(C1CC1)C1CC1)C1CC1	REAL250004897573	0	41	-1.0	-49.17	334.40	6.07	-43.10
CC(CS(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C)C1CC1	REAL250004897574	0	37	-1.0	-49.37	302.37	3.98	-45.39
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)N=C1	REAL250004897575	0	36	-1.0	-55.90	310.14	3.19	-52.71
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CC(C)C2CC2)O1	REAL250004897576	0	37	-1.0	-51.44	317.91	3.98	-47.46
CCCC(C(=O)[N-]S(=O)(=O)CC(C)C1CC1)C(C)C	REAL250004897577	0	45	-1.0	-48.71	346.55	5.71	-43.00
CC(C)N1C=CC=C1C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897578	0	41	-1.0	-54.40	337.46	5.78	-48.62
COC1=NC=CC=C1C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897579	0	37	-1.0	-56.78	317.87	2.25	-54.53
CCCC(CCC)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897580	0	45	-1.0	-48.53	352.97	6.12	-42.41
CC(CS(=O)(=O)[N-]C(=O)C1SCCS1)C1CC1	REAL250004897581	0	33	-1.0	-51.35	300.50	3.83	-47.52
COCC(C)(C)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897582	0	40	-1.0	-46.97	327.26	2.45	-44.52
CC(CS(=O)(=O)[N-]C(=O)CC1=CC=CO1)C1CC1	REAL250004897583	0	34	-1.0	-50.25	295.99	3.16	-47.09
CSC(C)CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897584	0	37	-1.0	-49.99	315.78	3.82	-46.17
COCCC1(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)CC1	REAL250004897585	0	41	-1.0	-50.41	341.98	3.08	-47.33
CC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897586	0	37	-1.0	-46.46	315.29	5.13	-41.33
CCC(SC)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897587	0	37	-1.0	-46.75	317.12	3.91	-42.84
CC(CS(=O)(=O)[N-]C(=O)COC1(C)CCC1)C1CC1	REAL250004897588	0	41	-1.0	-52.34	332.41	4.06	-48.28
CC(CS(=O)(=O)[N-]C(=O)C1CCCCO1)C1CC1	REAL250004897589	0	38	-1.0	-52.66	309.65	3.31	-49.35
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)CCC1	REAL250004897590	0	38	-1.0	-51.54	309.53	4.57	-46.97
CCC(C)OCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897591	0	40	-1.0	-51.40	330.84	3.80	-47.60
CC(CS(=O)(=O)[N-]C(=O)C1CC1(C)C)C1CC1	REAL250004897592	0	37	-1.0	-49.39	302.35	3.98	-45.41
CC(CS(=O)(=O)[N-]C(=O)C12CCC(CC1)C2)C1CC1	REAL250004897593	0	41	-1.0	-52.06	323.84	4.86	-47.20
CC(CS(=O)(=O)[N-]C(=O)C1CCCCS1)C1CC1	REAL250004897594	0	38	-1.0	-51.87	318.42	4.33	-47.54
CC(CS(=O)(=O)[N-]C(=O)C1(C)COC1)C1CC1	REAL250004897595	0	35	-1.0	-45.84	292.64	1.16	-44.68
CC(CS(=O)(=O)[N-]C(=O)C1CCCC1C)C1CC1	REAL250004897596	0	40	-1.0	-50.45	319.19	4.54	-45.91
COCCCOCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897597	0	41	-1.0	-52.23	344.97	2.13	-50.10
CC(CS(=O)(=O)[N-]C(=O)COC(C)(C)C)C1CC1	REAL250004897598	0	40	-1.0	-51.66	324.10	3.39	-48.27
COCCCC(C)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897599	0	43	-1.0	-48.04	349.06	3.17	-44.87
CC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)=CC(=O)N1	REAL250004897600	0	37	-1.0	-56.96	319.29	1.91	-55.05
CSC(C)CCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897601	0	40	-1.0	-49.43	337.70	4.59	-44.84
C#CCCCCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897602	0	38	-1.0	-47.85	325.50	4.89	-42.96
COCC1(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)CC1	REAL250004897603	0	38	-1.0	-53.14	316.46	3.28	-49.86
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)C(C)=N1	REAL250004897604	0	38	-1.0	-45.27	321.06	2.99	-42.28
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)OC=N1	REAL250004897605	0	33	-1.0	-49.52	287.95	-0.38	-49.90
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)O1	REAL250004897606	0	36	-1.0	-50.45	309.94	0.36	-50.09
CCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897607	0	40	-1.0	-53.40	336.88	3.42	-49.98
CC(CS(=O)(=O)[N-]C(=O)C(C)(Cl)Cl)C1CC1	REAL250004897608	0	30	-1.0	-41.66	287.05	3.21	-38.45
CC(CS(=O)(=O)[N-]C(=O)CCC1=CC=CN=C1)C1CC1	REAL250004897609	0	39	-1.0	-48.28	331.47	4.04	-44.24
COC(=O)N[C@@H](C)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897610	0	38	-1.0	-45.10	325.28	0.04	-45.06
CC(C(=O)[N-]S(=O)(=O)CC(C)C1CC1)=C1CCCC1	REAL250004897611	0	41	-1.0	-52.41	328.06	5.40	-47.01
CC(CS(=O)(=O)[N-]C(=O)CCC1=CC=NC=C1)C1CC1	REAL250004897612	0	39	-1.0	-47.27	331.51	4.06	-43.21
CC(CS(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1)C1CC1	REAL250004897613	0	39	-1.0	-51.32	330.81	4.06	-47.26
C#CCOCCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897614	0	36	-1.0	-46.85	316.54	2.62	-44.23
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897615	0	45	-1.0	-48.64	341.89	4.98	-43.66
CC(CS(=O)(=O)[N-]C(=O)C1CCOC(C)C1)C1CC1	REAL250004897616	0	41	-1.0	-48.33	323.53	2.79	-45.54
CC(CS(=O)(=O)[N-]C(=O)C1CCC(C)C1)C1CC1	REAL250004897617	0	40	-1.0	-50.06	318.90	4.54	-45.52
CC(CS(=O)(=O)[N-]C(=O)C1=CC=[N+]([O-])C=C1)C1CC1	REAL250004897618	0	34	-1.0	-48.21	300.27	3.05	-45.16
CC(CS(=O)(=O)[N-]C(=O)C1=CN=CN=C1)C1CC1	REAL250004897619	0	32	-1.0	-45.16	282.77	2.46	-42.70
CCC(C)(CC)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897620	0	42	-1.0	-50.71	325.82	4.21	-46.50
CC(CS(=O)(=O)[N-]C(=O)C1CC12CCOC2)C1CC1	REAL250004897621	0	39	-1.0	-50.54	321.72	2.65	-47.89
CC(CS(=O)(=O)[N-]C(=O)C1=CCOCC1)C1CC1	REAL250004897622	0	36	-1.0	-51.08	299.93	2.23	-48.85
COC(=O)C1(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)CC1	REAL250004897623	0	37	-1.0	-48.13	318.46	3.76	-44.37
CC#CCCCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897624	0	38	-1.0	-50.48	325.83	5.06	-45.42
CC(CS(=O)(=O)[N-]C(=O)C1(C)CCOC1)C1CC1	REAL250004897625	0	38	-1.0	-51.33	308.55	1.89	-49.44
CC(CS(=O)(=O)[N-]C(=O)C1C=CCCC1)C1CC1	REAL250004897626	0	38	-1.0	-49.56	309.05	4.49	-45.07
CC(CS(=O)(=O)[N-]C(=O)CN1CCOCC1)C1CC1	REAL250004897627	0	40	-1.0	-47.97	321.71	-0.01	-47.98
COC1(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)CCC1	REAL250004897628	0	38	-1.0	-49.03	310.01	2.27	-46.76
CC(=O)NCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897629	0	34	-1.0	-45.92	293.90	-0.28	-46.20
CC1=NSC=C1C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897630	0	33	-1.0	-45.08	294.95	2.57	-42.51
CCC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)=NN1C	REAL250004897631	0	40	-1.0	-59.84	338.08	3.32	-56.52
CC(CS(=O)(=O)[N-]C(=O)C1COCCN1C)C1CC1	REAL250004897632	0	40	-1.0	-48.37	322.06	-0.28	-48.65
CC(CS(=O)(=O)[N-]C(=O)C1(C)CCCOC1)C1CC1	REAL250004897633	0	41	-1.0	-52.33	323.65	2.68	-49.65
C#CCCCCCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897634	0	41	-1.0	-49.52	347.00	5.67	-43.85
CC(CS(=O)(=O)[N-]C(=O)C1CCC(C)(C)C1)C1CC1	REAL250004897635	0	43	-1.0	-49.97	339.46	5.06	-44.91
CCCN1C=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)C=N1	REAL250004897636	0	40	-1.0	-51.22	340.28	3.77	-47.45
COC(C)CCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897637	0	40	-1.0	-49.28	329.94	2.65	-46.63
CC(CS(=O)(=O)[N-]C(=O)[C@@H](C)C1=CC=CC=C1)C1CC1	REAL250004897638	0	40	-1.0	-50.04	332.16	5.54	-44.50
CC(CS(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=CC=C1)C1CC1	REAL250004897639	0	40	-1.0	-50.13	332.16	5.55	-44.58
CCC(C)C(C)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897640	0	42	-1.0	-48.18	327.80	4.50	-43.68
CC(C)OCCCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897641	0	43	-1.0	-49.71	352.53	3.59	-46.12
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)N1C)C1CC1	REAL250004897642	0	38	-1.0	-50.40	319.77	2.41	-47.99
C=CCC1(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)CCC1	REAL250004897643	0	41	-1.0	-49.72	330.89	5.58	-44.14
COC1(CC(=O)[N-]S(=O)(=O)CC(C)C2CC2)CCC1	REAL250004897644	0	41	-1.0	-51.57	330.01	3.80	-47.77
CC(CS(=O)(=O)[N-]C(=O)C1CCCOC1C)C1CC1	REAL250004897645	0	41	-1.0	-46.54	325.44	2.87	-43.67
C#CCCCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897646	0	35	-1.0	-49.54	304.01	4.11	-45.43
CC(CS(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1)C1CC1	REAL250004897647	0	39	-1.0	-51.32	330.81	4.06	-47.26
CC(CS(=O)(=O)[N-]C(=O)CC1(C)CC1)C1CC1	REAL250004897648	0	37	-1.0	-48.00	306.16	4.05	-43.95
CC(CS(=O)(=O)[N-]C(=O)CCC1=CC=NC=N1)C1CC1	REAL250004897649	0	38	-1.0	-48.86	325.80	3.85	-45.01
CCC(C)CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897650	0	39	-1.0	-47.75	311.68	4.04	-43.71
CC(CS(=O)(=O)[N-]C(=O)C1(C)CCCCC1)C1CC1	REAL250004897651	0	43	-1.0	-50.21	330.93	4.89	-45.32
CCN1C=C(CC(=O)[N-]S(=O)(=O)CC(C)C2CC2)C=N1	REAL250004897652	0	40	-1.0	-51.70	339.58	3.68	-48.02
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)C=N1	REAL250004897653	0	40	-1.0	-51.87	337.42	3.52	-48.35
CC(CS(=O)(=O)[N-]C(=O)C=CC1=CC=CN1)C1CC1	REAL250004897654	0	36	-1.0	-53.02	310.29	3.43	-49.59
CC(=O)N1CC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)C1	REAL250004897655	0	38	-1.0	-49.31	323.26	1.83	-47.48
CC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)=CO1	REAL250004897656	0	34	-1.0	-53.50	297.50	3.17	-50.33
CC(CS(=O)(=O)[N-]C(=O)CC1=NNC=C1)C1CC1	REAL250004897657	0	34	-1.0	-55.86	294.32	1.47	-54.39
CC(C)C1(C)CC1C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897658	0	43	-1.0	-50.08	335.71	4.91	-45.17
CC(CS(=O)(=O)[N-]C(=O)C1COC(C)C1)C1CC1	REAL250004897659	0	38	-1.0	-49.18	310.40	2.15	-47.03
CC(C)C(F)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897660	0	36	-1.0	-46.14	297.70	3.40	-42.74
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897661	0	37	-1.0	-48.41	313.60	3.45	-44.96
CC(CS(=O)(=O)[N-]C(=O)C1=CCCCCC1)C1CC1	REAL250004897662	0	41	-1.0	-52.78	323.86	5.24	-47.54
CC(CS(=O)(=O)[N-]C(=O)CC1=COC=C1)C1CC1	REAL250004897663	0	34	-1.0	-49.56	295.97	2.99	-46.57
CC(CS(=O)(=O)[N-]C(=O)CCN1C=CN=N1)C1CC1	REAL250004897664	0	36	-1.0	-47.12	311.43	1.78	-45.34
COC(C(=O)[N-]S(=O)(=O)CC(C)C1CC1)C(C)C	REAL250004897665	0	40	-1.0	-50.57	327.04	3.39	-47.18
CC(CS(=O)(=O)[N-]C(=O)C1CCN(C)C1=O)C1CC1	REAL250004897666	0	38	-1.0	-52.03	318.07	1.91	-50.12
CC(CS(=O)(=O)[N-]C(=O)C1CCCC1(C)C)C1CC1	REAL250004897667	0	43	-1.0	-50.53	334.58	4.92	-45.61
CC(CS(=O)(=O)[N-]C(=O)C1(C)CNC(=O)C1)C1CC1	REAL250004897668	0	38	-1.0	-46.56	315.82	0.10	-46.46
CC(CS(=O)(=O)[N-]C(=O)CCC1=CC=NN1C)C1CC1	REAL250004897669	0	40	-1.0	-46.85	336.90	3.37	-43.48
CC(CS(=O)(=O)[N-]C(=O)C1(F)CCCC1)C1CC1	REAL250004897670	0	37	-1.0	-47.99	305.89	3.95	-44.04
CCC1=NC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)=CO1	REAL250004897671	0	36	-1.0	-53.21	313.58	0.36	-52.85
CC(CS(=O)(=O)[N-]C(=O)CC1C=CCCC1)C1CC1	REAL250004897672	0	41	-1.0	-50.42	327.38	5.17	-45.25
CC(=O)CCCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897673	0	38	-1.0	-57.07	321.31	3.50	-53.57
CC(CS(=O)(=O)[N-]C(=O)CC1CCCC1C)C1CC1	REAL250004897674	0	43	-1.0	-49.11	332.81	5.05	-44.06
CC(CS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1)C1CC1	REAL250004897675	0	40	-1.0	-50.05	332.17	5.53	-44.52
CC(CS(=O)(=O)[N-]C(=O)C1=CC=NC=N1)C1CC1	REAL250004897676	0	32	-1.0	-49.71	283.70	2.35	-47.36
CC1=CC(C)=NC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)=C1	REAL250004897677	0	39	-1.0	-57.25	331.80	3.81	-53.44
CC(CS(=O)(=O)[N-]C(=O)C1CCC(F)C1)C1CC1	REAL250004897678	0	37	-1.0	-49.91	305.86	4.02	-45.89
CC(CS(=O)(=O)[N-]C(=O)C1(F)CCC1)C1CC1	REAL250004897679	0	34	-1.0	-47.73	288.55	3.37	-44.36
CCOCC1(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)CC1	REAL250004897680	0	41	-1.0	-53.24	338.32	4.24	-49.00
CC(CS(=O)(=O)[N-]C(=O)C1OC(C)CC1C)C1CC1	REAL250004897681	0	41	-1.0	-53.02	332.81	3.88	-49.14
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897682	0	45	-1.0	-50.85	347.31	4.97	-45.88
CC(CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(F)F)C1CC1	REAL250004897683	0	34	-1.0	-48.77	298.53	3.72	-45.05
CCCCC(C)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897684	0	42	-1.0	-48.87	336.89	4.88	-43.99
CC(CS(=O)(=O)[N-]C(=O)C1=CN=NN1C)C1CC1	REAL250004897685	0	33	-1.0	-44.16	286.81	1.20	-42.96
CC(CS(=O)(=O)[N-]C(=O)C1CCCOCC1)C1CC1	REAL250004897686	0	41	-1.0	-48.27	319.98	2.71	-45.56
COC(C)(C)CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897687	0	40	-1.0	-50.89	317.77	3.14	-47.75
CC(CS(=O)(=O)[N-]C(=O)C1=NC=CS1)C1CC1	REAL250004897688	0	30	-1.0	-51.01	279.30	1.39	-49.62
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)C=C(C#N)O1	REAL250004897689	0	35	-1.0	-43.27	314.30	3.64	-39.63
CC(CS(=O)(=O)[N-]C(=O)CC(C)(C)C#N)C1CC1	REAL250004897690	0	37	-1.0	-39.81	307.71	3.45	-36.36
CCC(C)(OC)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897691	0	40	-1.0	-52.99	320.10	3.06	-49.93
CC(CS(=O)(=O)[N-]C(=O)C1CCC(F)(F)C1)C1CC1	REAL250004897692	0	37	-1.0	-49.66	311.13	4.08	-45.58
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)CC(C)C1CC1)[NH+](C)C	REAL250004897693	0	45	0.0	-41.47	341.38	4.60	-36.87
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)CC(C)C1CC1)N(C)C	REAL250004897693	1	44	-1.0	-49.70	341.44	2.83	-46.87
CCC1=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)C=CO1	REAL250004897694	0	37	-1.0	-52.25	315.06	3.88	-48.37
CC(CS(=O)(=O)[N-]C(=O)CC1CCCOC1)C1CC1	REAL250004897695	0	41	-1.0	-49.90	326.06	2.90	-47.00
CC(CS(=O)(=O)[N-]C(=O)CCC1=CN=CC=N1)C1CC1	REAL250004897696	0	38	-1.0	-49.75	325.61	2.19	-47.56
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)C=CN1C	REAL250004897697	0	38	-1.0	-58.28	318.06	4.42	-53.86
CC(CS(=O)(=O)[N-]C(=O)C1CCOCC1C)C1CC1	REAL250004897698	0	41	-1.0	-46.97	319.03	2.52	-44.45
CC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)=NS1	REAL250004897699	0	33	-1.0	-53.85	299.79	2.60	-51.25
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)C=CO1	REAL250004897700	0	40	-1.0	-53.01	335.08	4.50	-48.51
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)=C1	REAL250004897701	0	39	-1.0	-50.42	330.77	4.07	-46.35
CC(CS(=O)(=O)[N-]C(=O)C1=COC(C2CC2)=N1)C1CC1	REAL250004897702	0	37	-1.0	-53.62	323.57	1.18	-52.44
CSC1(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)CCC1	REAL250004897703	0	38	-1.0	-48.32	323.89	4.46	-43.86
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)O1	REAL250004897704	0	36	-1.0	-46.99	321.24	3.02	-43.97
CC(CS(=O)(=O)[N-]C(=O)CCOCC(F)F)C1CC1	REAL250004897705	0	37	-1.0	-48.57	323.77	2.40	-46.17
CC(CS(=O)(=O)[N-]C(=O)CCC(F)F)C1CC1	REAL250004897706	0	33	-1.0	-46.94	289.39	3.08	-43.86
CC=C(CC)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897707	0	37	-1.0	-51.86	306.63	4.11	-47.75
CC(CS(=O)(=O)[N-]C(=O)CC1OCCCO1)C1CC1	REAL250004897708	0	39	-1.0	-50.22	320.55	2.37	-47.85
CC(CS(=O)(=O)[N-]C(=O)CC1OCCO1)C1CC1	REAL250004897709	0	36	-1.0	-50.95	302.35	1.47	-49.48
COC(C(=O)[N-]S(=O)(=O)CC(C)C1CC1)C1CC1	REAL250004897710	0	38	-1.0	-51.98	315.48	3.58	-48.40
CC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)=CC=N1	REAL250004897711	0	36	-1.0	-49.49	309.63	3.28	-46.21
CC(CS(=O)(=O)[N-]C(=O)C(C)(C)C(F)F)C1CC1	REAL250004897712	0	36	-1.0	-45.29	305.28	3.42	-41.87
CC(CS(=O)(=O)[N-]C(=O)C1=C(C#N)N(C)N=C1)C1CC1	REAL250004897713	0	35	-1.0	-50.61	315.63	2.22	-48.39
COC1(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)CCCC1	REAL250004897714	0	41	-1.0	-49.60	325.02	2.86	-46.74
CC(CS(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=C1)C1CC1	REAL250004897715	0	39	-1.0	-57.19	333.92	5.26	-51.93
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897716	0	43	-1.0	-52.02	340.97	3.91	-48.11
COC1=CN=CC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)=N1	REAL250004897717	0	36	-1.0	-48.38	315.73	-0.84	-49.22
CC(CS(=O)(=O)[N-]C(=O)C[C@H]1CCOC1)C1CC1	REAL250004897718	0	38	-1.0	-48.16	310.35	2.14	-46.02
CC(CS(=O)(=O)[N-]C(=O)C1=C(Cl)OC=C1)C1CC1	REAL250004897719	0	31	-1.0	-50.76	290.27	2.90	-47.86
CSC1(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)CC1	REAL250004897720	0	35	-1.0	-49.02	310.44	3.90	-45.12
CCC(C)CCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897721	0	42	-1.0	-48.15	334.02	4.76	-43.39
CC(CS(=O)(=O)[N-]C(=O)C1=C2CCCC2=CO1)C1CC1	REAL250004897722	0	38	-1.0	-55.89	320.68	4.26	-51.63
CCC1OCCC1C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897723	0	41	-1.0	-49.58	326.94	2.80	-46.78
CC(CS(=O)(=O)[N-]C(=O)C1CCC(=O)N1C)C1CC1	REAL250004897724	0	38	-1.0	-49.09	314.96	2.02	-47.07
CC(CS(=O)(=O)[N-]C(=O)C1CC(C)(C)C1)C1CC1	REAL250004897725	0	40	-1.0	-49.92	322.24	4.43	-45.49
CC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)=CS1	REAL250004897726	0	34	-1.0	-53.09	305.88	4.12	-48.97
CC1=COC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)=C1C	REAL250004897727	0	37	-1.0	-53.16	314.55	3.66	-49.50
CC(CS(=O)(=O)[N-]C(=O)COC(F)F)C1CC1	REAL250004897728	0	31	-1.0	-48.55	279.55	1.65	-46.90
COCC1(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)CCC1	REAL250004897729	0	41	-1.0	-52.91	331.93	3.46	-49.45
CC(CS(=O)(=O)[N-]C(=O)C1=NN(C)N=C1)C1CC1	REAL250004897730	0	33	-1.0	-51.04	291.61	0.48	-50.56
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897731	0	37	-1.0	-54.08	319.45	3.78	-50.30
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)OC=C1	REAL250004897732	0	40	-1.0	-54.26	334.08	4.32	-49.94
CSCC(C)(C)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897733	0	40	-1.0	-46.92	335.43	4.29	-42.63
CC(CS(=O)(=O)[N-]C(=O)C1(C)CC=CCC1)C1CC1	REAL250004897734	0	41	-1.0	-49.10	325.81	4.83	-44.27
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)C=CS1	REAL250004897735	0	34	-1.0	-51.40	302.16	4.05	-47.35
CC(CS(=O)(=O)[N-]C(=O)CC1CCC2CC21)C1CC1	REAL250004897736	0	41	-1.0	-48.67	326.84	5.32	-43.35
CC(CS(=O)(=O)[N-]C(=O)CCC1=CN=CN=C1)C1CC1	REAL250004897737	0	38	-1.0	-46.19	326.27	3.84	-42.35
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897738	0	37	-1.0	-50.24	308.70	4.26	-45.98
CC(CS(=O)(=O)[N-]C(=O)C1CC1(F)F)C1CC1	REAL250004897739	0	31	-1.0	-47.47	278.74	2.98	-44.49
CC(CS(=O)(=O)[N-]C(=O)C(C)(C)C1CCC1)C1CC1	REAL250004897740	0	43	-1.0	-50.95	334.40	4.92	-46.03
CC(CS(=O)(=O)[N-]C(=O)CSC(F)F)C1CC1	REAL250004897741	0	31	-1.0	-46.93	291.44	2.88	-44.05
CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897742	0	43	-1.0	-50.33	349.47	5.59	-44.74
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897743	0	39	-1.0	-46.57	324.41	2.68	-43.89
CC(C)CCCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897744	0	42	-1.0	-48.12	337.29	4.87	-43.25
CC(CS(=O)(=O)[N-]C(=O)C1=CSC(C#N)=C1)C1CC1	REAL250004897745	0	32	-1.0	-48.51	304.66	3.85	-44.66
CC(CS(=O)(=O)[N-]C(=O)C1=NSC=C1)C1CC1	REAL250004897746	0	30	-1.0	-53.17	277.84	1.79	-51.38
CCC1CCCC1C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897747	0	43	-1.0	-50.79	334.68	5.07	-45.72
C#CCOC(C)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897748	0	36	-1.0	-53.43	315.57	3.54	-49.89
CCC(C)=CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897749	0	37	-1.0	-49.78	306.39	4.07	-45.71
CC(CS(=O)(=O)[N-]C(=O)C=CC1CCOC1)C1CC1	REAL250004897750	0	39	-1.0	-51.37	324.91	2.73	-48.64
CC(CS(=O)(=O)[N-]C(=O)C1=NN2CCCC2=C1)C1CC1	REAL250004897751	0	38	-1.0	-62.03	320.55	2.95	-59.08
CC(CS(=O)(=O)[N-]C(=O)C1(C)CCCC1C)C1CC1	REAL250004897752	0	43	-1.0	-50.76	332.02	5.28	-45.48
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)C=C(C#N)N1	REAL250004897753	0	36	-1.0	-48.38	318.34	3.04	-45.34
CC(CS(=O)(=O)[N-]C(=O)C1=C2CCCN2N=C1)C1CC1	REAL250004897754	0	38	-1.0	-55.49	320.99	2.94	-52.55
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897755	0	37	-1.0	-48.72	304.42	3.64	-45.08
CC(CS(=O)(=O)[N-]C(=O)C(C)(C)C(C)(F)F)C1CC1	REAL250004897756	0	39	-1.0	-55.63	318.69	3.83	-51.80
CC(CS(=O)(=O)[N-]C(=O)CSC1CC1)C1CC1	REAL250004897757	0	35	-1.0	-49.37	310.33	4.17	-45.20
CC(CS(=O)(=O)[N-]C(=O)CCC1=NN(C)C=C1)C1CC1	REAL250004897758	0	40	-1.0	-53.45	339.45	3.52	-49.93
CC1=C(CC(=O)[N-]S(=O)(=O)CC(C)C2CC2)C=NN1C	REAL250004897759	0	40	-1.0	-52.01	336.56	3.26	-48.75
CC(CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1)C1CC1	REAL250004897760	0	38	-1.0	-50.58	319.62	5.07	-45.51
CCN1N=CC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)=N1	REAL250004897761	0	36	-1.0	-51.18	313.42	1.31	-49.87
CNC(=O)NCCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897762	0	39	-1.0	-55.63	330.89	-0.99	-56.62
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897763	0	40	-1.0	-49.59	324.81	4.34	-45.25
CCC1CC1C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897764	0	37	-1.0	-50.37	308.52	4.26	-46.11
CC(CS(=O)(=O)[N-]C(=O)C(C)C(C)(F)F)C1CC1	REAL250004897765	0	36	-1.0	-53.92	303.32	3.46	-50.46
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897766	0	36	-1.0	-44.63	308.63	2.05	-42.58
CC(CS(=O)(=O)[N-]C(=O)CCCC#N)C1CC1	REAL250004897767	0	34	-1.0	-51.56	297.58	3.32	-48.24
CC(CS(=O)(=O)[N-]C(=O)C(F)=C1CCCC1)C1CC1	REAL250004897768	0	38	-1.0	-49.38	316.68	4.68	-44.70
CC(CS(=O)(=O)[N-]C(=O)C1CC2CCC1CC2)C1CC1	REAL250004897769	0	44	-1.0	-50.42	333.73	5.39	-45.03
CC(CS(=O)(=O)[N-]C(=O)CC1(C#N)CC1)C1CC1	REAL250004897770	0	35	-1.0	-56.02	303.20	3.62	-52.40
CC1=CSC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)=C1	REAL250004897771	0	34	-1.0	-51.81	305.68	4.03	-47.78
CCCC(OC)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897772	0	40	-1.0	-49.95	330.99	3.61	-46.34
CC(CS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1)C1CC1	REAL250004897773	0	34	-1.0	-59.48	296.72	2.10	-57.38
CC(CS(=O)(=O)[N-]C(=O)C1=C(C2CC2)OC=N1)C1CC1	REAL250004897774	0	37	-1.0	-55.58	319.88	1.21	-54.37
CC(CS(=O)(=O)[N-]C(=O)C1=C(F)C=CS1)C1CC1	REAL250004897775	0	31	-1.0	-55.76	289.14	3.42	-52.34
COCC(C)C(C)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897776	0	43	-1.0	-49.24	342.52	2.96	-46.28
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897777	0	40	-1.0	-50.17	330.23	5.04	-45.13
CC(CS(=O)(=O)[N-]C(=O)C1=CN=CS1)C1CC1	REAL250004897778	0	30	-1.0	-49.75	279.00	1.50	-48.25
COC(C)(C(=O)[N-]S(=O)(=O)CC(C)C1CC1)C1CC1	REAL250004897779	0	41	-1.0	-52.84	328.14	4.38	-48.46
CC1=NC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)=C(C)O1	REAL250004897780	0	36	-1.0	-53.81	311.67	0.41	-53.40
CC(CS(=O)(=O)[N-]C(=O)CCCC1CC1)C1CC1	REAL250004897781	0	40	-1.0	-48.19	329.84	5.15	-43.04
CC(CS(=O)(=O)[N-]C(=O)CCC1=NC=CC=N1)C1CC1	REAL250004897782	0	38	-1.0	-53.17	326.61	3.02	-50.15
CC(CS(=O)(=O)[N-]C(=O)CC(C)(C)C1CC1)C1CC1	REAL250004897783	0	43	-1.0	-46.23	332.12	5.09	-41.14
CC(CS(=O)(=O)[N-]C(=O)C1=C(C2CC2)N=CO1)C1CC1	REAL250004897784	0	37	-1.0	-51.70	319.53	1.27	-50.43
CC(CS(=O)(=O)[N-]C(=O)C1(F)CCCCC1)C1CC1	REAL250004897785	0	40	-1.0	-48.64	322.33	4.55	-44.09
CC(CS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=N1)C1CC1	REAL250004897786	0	34	-1.0	-52.65	309.66	2.84	-49.81
CC(CS(=O)(=O)[N-]C(=O)C1CCCSC1)C1CC1	REAL250004897787	0	38	-1.0	-46.69	317.18	4.32	-42.37
CC(CS(=O)(=O)[N-]C(=O)C1=NN2CCOC2=C1)C1CC1	REAL250004897788	0	36	-1.0	-56.83	311.50	0.05	-56.78
CC(CS(=O)(=O)[N-]C(=O)CC1CC1C)C1CC1	REAL250004897789	0	37	-1.0	-48.72	307.54	4.25	-44.47
CC(CS(=O)(=O)[N-]C(=O)C1=CN(C)N=N1)C1CC1	REAL250004897790	0	33	-1.0	-53.40	292.22	0.63	-52.77
CC(CS(=O)(=O)[N-]C(=O)C1=CON=C1C1CC1)C1CC1	REAL250004897791	0	37	-1.0	-48.70	321.09	3.94	-44.76
CC(CS(=O)(=O)[N-]C(=O)C1=CN=CN1C)C1CC1	REAL250004897792	0	34	-1.0	-52.11	291.97	3.96	-48.15
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CC(C)C2CC2)C=N1	REAL250004897793	0	39	-1.0	-49.84	331.68	3.85	-45.99
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897794	0	38	-1.0	-48.17	319.11	4.33	-43.84
COCCC(C)(C)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897795	0	43	-1.0	-51.76	343.55	2.80	-48.96
CC(CS(=O)(=O)[N-]C(=O)C1(F)CCOC1)C1CC1	REAL250004897796	0	35	-1.0	-46.50	295.59	1.35	-45.15
CC(CS(=O)(=O)[N-]C(=O)C1(CCF)CC1)C1CC1	REAL250004897797	0	37	-1.0	-48.11	314.89	4.16	-43.95
CCC1=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)C=CN1C	REAL250004897798	0	41	-1.0	-58.97	338.71	5.11	-53.86
CC(CS(=O)(=O)[N-]C(=O)C(C)(C)C1CC1)C1CC1	REAL250004897799	0	40	-1.0	-50.40	319.19	4.49	-45.91
CC(CS(=O)(=O)[N-]C(=O)CC1(C)CCCC1)C1CC1	REAL250004897800	0	43	-1.0	-47.67	332.93	5.07	-42.60
CC(CS(=O)(=O)[N-]C(=O)CCCCCC#N)C1CC1	REAL250004897801	0	40	-1.0	-53.14	340.58	4.89	-48.25
CCOC1CC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)C1	REAL250004897802	0	41	-1.0	-52.23	337.28	3.25	-48.98
CC(CS(=O)(=O)[N-]C(=O)C1(C2CCC2)CCC1)C1CC1	REAL250004897803	0	44	-1.0	-49.10	339.99	5.87	-43.23
CC(CS(=O)(=O)[N-]C(=O)C1=CCC(C)(C)CC1)C1CC1	REAL250004897804	0	44	-1.0	-52.35	344.53	5.59	-46.76
CC(CS(=O)(=O)[N-]C(=O)C1=CCC(C)CC1)C1CC1	REAL250004897805	0	41	-1.0	-52.08	329.46	5.25	-46.83
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)N=N1	REAL250004897806	0	35	-1.0	-54.01	305.38	2.04	-51.97
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2)C1CC1	REAL250004897807	0	39	-1.0	-54.11	313.42	2.48	-51.63
CC(C)CCCCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897808	0	45	-1.0	-47.78	358.79	5.65	-42.13
CC(CS(=O)(=O)[N-]C(=O)C1(C)CCCCO1)C1CC1	REAL250004897809	0	41	-1.0	-49.10	322.88	2.95	-46.15
CC(CS(=O)(=O)[N-]C(=O)C1C[C@H]2CC(=O)[C@@H]1C2)C1CC1	REAL250004897810	0	40	-1.0	-52.26	324.03	3.97	-48.29
CC(CS(=O)(=O)[N-]C(=O)C(C)C1CCC1)C1CC1	REAL250004897811	0	40	-1.0	-49.11	322.08	4.67	-44.44
CCC(CC(F)F)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897812	0	39	-1.0	-46.40	320.80	4.82	-41.58
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897813	0	43	-1.0	-52.04	340.91	4.04	-48.00
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897814	0	37	-1.0	-59.67	315.17	2.75	-56.92
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897815	0	45	-1.0	-49.45	350.10	5.29	-44.16
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)N(C)N=C1	REAL250004897816	0	37	-1.0	-48.24	310.17	3.24	-45.00
COCC(C)(C)CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897817	0	43	-1.0	-46.94	340.02	3.04	-43.90
CC(CS(=O)(=O)[N-]C(=O)C1CCC(F)CC1)C1CC1	REAL250004897818	0	40	-1.0	-52.65	322.16	4.60	-48.05
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)=N1	REAL250004897819	0	39	-1.0	-56.66	330.97	3.96	-52.70
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)N=C1C	REAL250004897820	0	39	-1.0	-57.33	327.34	3.70	-53.63
CC(CS(=O)(=O)[N-]C(=O)CC1CC(F)(F)C1)C1CC1	REAL250004897821	0	37	-1.0	-47.01	316.29	4.27	-42.74
C=CCC1(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)CCCC1	REAL250004897822	0	44	-1.0	-49.59	345.21	6.22	-43.37
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-])C1CC1	REAL250004897823	0	33	-1.0	-43.97	294.88	3.18	-40.79
CC(CS(=O)(=O)[N-]C(=O)C1CC2C=CC1C2)C1CC1	REAL250004897824	0	39	-1.0	-50.24	312.15	4.78	-45.46
CCCC1=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)C=CN1	REAL250004897825	0	41	-1.0	-57.85	340.33	4.27	-53.58
COC(CC(C)C)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897826	0	43	-1.0	-51.00	343.52	4.58	-46.42
CC(CS(=O)(=O)[N-]C(=O)C1CCC2CC2C1)C1CC1	REAL250004897827	0	41	-1.0	-49.56	324.54	5.23	-44.33
CC(CS(=O)(=O)[N-]C(=O)C1CC12CC2)C1CC1	REAL250004897828	0	35	-1.0	-50.59	298.19	4.29	-46.30
CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897829	0	37	-1.0	-49.56	314.04	5.10	-44.46
CC(CS(=O)(=O)[N-]C(=O)C1(C)CC1(F)F)C1CC1	REAL250004897830	0	34	-1.0	-48.89	296.35	3.68	-45.21
CC(CS(=O)(=O)[N-]C(=O)CC(C)N1C=CC=N1)C1CC1	REAL250004897831	0	40	-1.0	-47.51	332.18	3.44	-44.07
CC(CS(=O)(=O)[N-]C(=O)C(F)=C1CCC1)C1CC1	REAL250004897832	0	35	-1.0	-49.82	300.70	4.10	-45.72
CC(CS(=O)(=O)[N-]C(=O)C1CCCCC1C)C1CC1	REAL250004897833	0	43	-1.0	-48.85	333.74	5.11	-43.74
CC(CS(=O)(=O)[N-]C(=O)C1CCCC(F)C1)C1CC1	REAL250004897834	0	40	-1.0	-49.09	322.17	4.62	-44.47
CC(CS(=O)(=O)[N-]C(=O)C1(C)CC1(F)Cl)C1CC1	REAL250004897835	0	34	-1.0	-45.16	306.41	4.01	-41.15
CC(CS(=O)(=O)[N-]C(=O)C1(C)CC1F)C1CC1	REAL250004897836	0	34	-1.0	-54.25	290.13	3.60	-50.65
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897837	0	40	-1.0	-48.07	320.49	4.16	-43.91
CC1=C(C)CC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)CC1	REAL250004897838	0	44	-1.0	-49.93	346.86	5.65	-44.28
CC(CS(=O)(=O)[N-]C(=O)C1CC2(CCC2)C1)C1CC1	REAL250004897839	0	41	-1.0	-49.82	330.99	5.18	-44.64
COC1=CC=NC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)=C1	REAL250004897840	0	37	-1.0	-56.61	318.44	1.87	-54.74
CCN1C=CC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)=N1	REAL250004897841	0	37	-1.0	-59.81	318.03	2.96	-56.85
CC(CS(=O)(=O)[N-]C(=O)C=CC1CCCC1)C1CC1	REAL250004897842	0	41	-1.0	-50.74	334.13	5.31	-45.43
COC1(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)CC1	REAL250004897843	0	35	-1.0	-49.21	298.09	1.75	-47.46
CC(CS(=O)(=O)[N-]C(=O)C1CCC(=O)C1)C1CC1	REAL250004897844	0	36	-1.0	-46.17	302.24	3.01	-43.16
COCC1(CC(=O)[N-]S(=O)(=O)CC(C)C2CC2)CC1	REAL250004897845	0	41	-1.0	-48.83	338.93	3.11	-45.72
CC(CS(=O)(=O)[N-]C(=O)CC1=NN(C)C=C1)C1CC1	REAL250004897846	0	37	-1.0	-58.02	317.26	2.80	-55.22
CC(CS(=O)(=O)[N-]C(=O)C1(CF)CCC1)C1CC1	REAL250004897847	0	37	-1.0	-45.46	304.20	3.93	-41.53
C=CCN1C=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)N=N1	REAL250004897848	0	37	-1.0	-52.84	326.59	2.05	-50.79
COC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)O1	REAL250004897849	0	35	-1.0	-49.93	308.27	2.81	-47.12
CC(CS(=O)(=O)[N-]C(=O)CCCCC#N)C1CC1	REAL250004897850	0	37	-1.0	-48.48	319.08	4.10	-44.38
CC(CS(=O)(=O)[N-]C(=O)C1(CF)CC1)C1CC1	REAL250004897851	0	34	-1.0	-45.89	290.34	3.59	-42.30
CC(=CC1=CC=CO1)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897852	0	38	-1.0	-52.21	322.32	4.62	-47.59
CC(CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C)CC1)C1CC1	REAL250004897853	0	43	-1.0	-49.61	338.24	5.20	-44.41
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)C=CN1	REAL250004897854	0	41	-1.0	-58.05	338.93	4.08	-53.97
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCC1)C1CC1	REAL250004897855	0	41	-1.0	-51.03	335.59	5.57	-45.46
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2)C1CC1	REAL250004897856	0	42	-1.0	-50.21	328.71	5.30	-44.91
CC(CS(=O)(=O)[N-]C(=O)CC(C)N1C=CN=C1)C1CC1	REAL250004897857	0	40	-1.0	-43.77	332.80	4.94	-38.83
CCN1C=CC(CC(=O)[N-]S(=O)(=O)CC(C)C2CC2)=N1	REAL250004897858	0	40	-1.0	-58.23	338.80	3.65	-54.58
CC(CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2)C1CC1	REAL250004897859	0	36	-1.0	-51.38	302.20	2.04	-49.34
CC(CS(=O)(=O)[N-]C(=O)C1CC1C1CCCC1)C1CC1	REAL250004897860	0	44	-1.0	-52.27	346.12	5.90	-46.37
CCCC(C)(C)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897861	0	42	-1.0	-50.23	331.38	4.50	-45.73
CC(=CC(=O)[N-]S(=O)(=O)CC(C)C1CC1)C(C)(C)C	REAL250004897862	0	43	-1.0	-50.44	339.23	4.95	-45.49
CC(CS(=O)(=O)[N-]C(=O)C=CC1=CN(C)N=N1)C1CC1	REAL250004897863	0	37	-1.0	-57.01	325.89	2.10	-54.91
CC(CS(=O)(=O)[N-]C(=O)C1CC2CC2C1)C1CC1	REAL250004897864	0	38	-1.0	-49.23	307.65	4.59	-44.64
CC(=CC(=O)[N-]S(=O)(=O)CC(C)C1CC1)C1=CC=CO1	REAL250004897865	0	38	-1.0	-49.79	324.66	4.35	-45.44
CC(CS(=O)(=O)[N-]C(=O)C1CCCC2CC21)C1CC1	REAL250004897866	0	41	-1.0	-49.74	324.65	5.15	-44.59
CC(CS(=O)(=O)[N-]C(=O)C1=CC=C(CF)C=C1)C1CC1	REAL250004897867	0	37	-1.0	-53.09	320.84	5.26	-47.83
CC(CS(=O)(=O)[N-]C(=O)CCC1CC1(F)F)C1CC1	REAL250004897868	0	37	-1.0	-49.12	320.38	4.52	-44.60
CC1=C(CC(=O)[N-]S(=O)(=O)CC(C)C2CC2)OC=C1	REAL250004897869	0	37	-1.0	-51.03	316.53	3.80	-47.23
CC(CS(=O)(=O)[N-]C(=O)C1=CN=C2CCCN12)C1CC1	REAL250004897870	0	38	-1.0	-56.60	320.66	3.84	-52.76
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897871	0	42	-1.0	-47.45	342.18	4.86	-42.59
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)C(N)=N1	REAL250004897872	0	37	-1.0	-45.16	314.93	1.48	-43.68
CC(CC1=CC=CO1)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897873	0	40	-1.0	-48.09	335.37	4.52	-43.57
CC(CS(=O)(=O)[N-]C(=O)C1CCC1(C)C)C1CC1	REAL250004897874	0	40	-1.0	-50.58	318.83	4.30	-46.28
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897875	0	41	-1.0	-53.75	325.71	4.19	-49.56
CC(CS(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=N1)C1CC1	REAL250004897876	0	37	-1.0	-53.29	322.05	2.17	-51.12
CC(CS(=O)(=O)[N-]C(=O)C1(C(C)(F)F)CC1)C1CC1	REAL250004897877	0	37	-1.0	-46.46	317.85	4.21	-42.25
CC(CS(=O)(=O)[N-]C(=O)COCC(F)F)C1CC1	REAL250004897878	0	34	-1.0	-56.31	302.81	2.57	-53.74
CCCC=CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897879	0	37	-1.0	-50.24	311.40	4.19	-46.05
CC1=CCC(C)(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)CC1	REAL250004897880	0	44	-1.0	-49.68	346.45	5.42	-44.26
CC(CS(=O)(=O)[N-]C(=O)C1=NC=CC=C1F)C1CC1	REAL250004897881	0	33	-1.0	-59.80	293.26	2.61	-57.19
CC1=COC=C1C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897882	0	34	-1.0	-53.04	294.46	2.99	-50.05
COCC(OC)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897883	0	38	-1.0	-49.34	318.67	1.45	-47.89
CC(CC(=O)[N-]S(=O)(=O)CC(C)C1CC1)C1=CC=CO1	REAL250004897884	0	40	-1.0	-47.30	334.06	4.48	-42.82
CCCC(OCC)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897885	0	43	-1.0	-50.67	352.85	4.56	-46.11
COC1CC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)C1	REAL250004897886	0	38	-1.0	-48.92	315.34	2.30	-46.62
CCOC(C(=O)[N-]S(=O)(=O)CC(C)C1CC1)C1CC1	REAL250004897887	0	41	-1.0	-52.34	339.34	4.80	-47.54
CC(CS(=O)(=O)[N-]C(=O)C=CC1=CC=CS1)C1CC1	REAL250004897888	0	35	-1.0	-51.43	315.42	4.61	-46.82
CC(CF)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897889	0	33	-1.0	-43.27	281.75	2.82	-40.45
CC(CS(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=C1)C1CC1	REAL250004897890	0	38	-1.0	-52.16	326.90	3.67	-48.49
CC(CS(=O)(=O)[N-]C(=O)CC1=CSC=N1)C1CC1	REAL250004897891	0	33	-1.0	-53.17	298.72	2.19	-50.98
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1)C1CC1	REAL250004897892	0	33	-1.0	-47.49	287.84	-1.36	-48.85
CC(CS(=O)(=O)[N-]C(=O)C1CCCC2(CC2)C1)C1CC1	REAL250004897893	0	44	-1.0	-50.27	348.81	5.88	-44.39
CCCN1N=CC=C1C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897894	0	40	-1.0	-48.62	335.10	4.21	-44.41
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897895	0	37	-1.0	-48.58	317.15	4.60	-43.98
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897895	1	38	0.0	-43.89	320.57	5.11	-38.78
CCOC1(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)CCC1	REAL250004897896	0	41	-1.0	-49.52	331.69	3.28	-46.24
COC(C(=O)[N-]S(=O)(=O)CC(C)C1CC1)C1CCC1	REAL250004897897	0	41	-1.0	-50.88	334.28	4.24	-46.64
CC(CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21)C1CC1	REAL250004897898	0	36	-1.0	-48.72	302.01	2.18	-46.54
CC(CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1)C1CC1	REAL250004897899	0	38	-1.0	-49.70	309.68	4.66	-45.04
CC(CS(=O)(=O)[N-]C(=O)C1CCC2(CC2)CC1)C1CC1	REAL250004897900	0	44	-1.0	-49.45	348.77	5.89	-43.56
CC(CS(=O)(=O)[N-]C(=O)C1CC2(CC2)C1)C1CC1	REAL250004897901	0	38	-1.0	-49.52	314.32	4.71	-44.81
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897902	0	37	-1.0	-52.13	317.21	2.93	-49.20
CCOC(C(=O)[N-]S(=O)(=O)CC(C)C1CC1)C(C)C	REAL250004897903	0	43	-1.0	-50.32	345.54	5.01	-45.31
CC(C)[C@H](NC=O)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897904	0	40	-1.0	-45.40	320.99	1.69	-43.71
CC1=NOC=C1C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897905	0	33	-1.0	-46.70	289.35	2.36	-44.34
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897906	0	36	-1.0	-47.10	310.82	3.09	-44.01
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CO1)C1CC1	REAL250004897907	0	38	-1.0	-49.68	327.63	4.64	-45.04
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897908	0	40	-1.0	-46.30	328.11	1.18	-45.12
CC(CS(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1)C1CC1	REAL250004897909	0	34	-1.0	-53.50	293.92	3.28	-50.22
CC(CS(=O)(=O)[N-]C(=O)C1COC(=O)N1C)C1CC1	REAL250004897910	0	36	-1.0	-47.61	307.56	1.29	-46.32
CC(CS(=O)(=O)[N-]C(=O)C12CC1CCCC2)C1CC1	REAL250004897911	0	41	-1.0	-52.37	324.58	5.17	-47.20
CC(CS(=O)(=O)[N-]C(=O)C1(C(F)F)CCC1)C1CC1	REAL250004897912	0	37	-1.0	-46.35	310.34	4.02	-42.33
CCOC(C)(C)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897913	0	40	-1.0	-52.93	323.53	3.38	-49.55
CC(CS(=O)(=O)[N-]C(=O)C1CC(C2CC2)C1)C1CC1	REAL250004897914	0	41	-1.0	-50.03	335.15	5.52	-44.51
CC(CS(=O)(=O)[N-]C(=O)C1(F)CCOCC1)C1CC1	REAL250004897915	0	38	-1.0	-47.31	313.62	2.14	-45.17
CC(CS(=O)(=O)[N-]C(=O)C1C(C)C1C1CC1)C1CC1	REAL250004897916	0	41	-1.0	-49.73	332.96	5.56	-44.17
CC(CS(=O)(=O)[N-]C(=O)C1CCCC12CC2)C1CC1	REAL250004897917	0	41	-1.0	-51.30	329.14	5.10	-46.20
CC(CS(=O)(=O)[N-]C(=O)C1(C)CC2CCC1C2)C1CC1	REAL250004897918	0	44	-1.0	-53.03	336.24	5.19	-47.84
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897919	0	40	-1.0	-45.83	326.94	3.78	-42.05
CC(CS(=O)(=O)[N-]C(=O)C1=CC=CN=N1)C1CC1	REAL250004897920	0	32	-1.0	-53.70	283.73	1.44	-52.26
COC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897921	0	37	-1.0	-62.14	316.20	2.94	-59.20
CC(CS(=O)(=O)[N-]C(=O)C1CC(C)OC1C)C1CC1	REAL250004897922	0	41	-1.0	-50.11	331.30	2.88	-47.23
CC(CS(=O)(=O)[N-]C(=O)C1CC2CC1C1CC12)C1CC1	REAL250004897923	0	42	-1.0	-49.99	318.72	5.20	-44.79
CCN1C=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)C(C)=N1	REAL250004897924	0	40	-1.0	-53.15	336.92	3.57	-49.58
COCC=CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897925	0	35	-1.0	-51.43	302.16	1.69	-49.74
CC(CS(=O)(=O)[N-]C(=O)C1=COC(C#N)=C1)C1CC1	REAL250004897926	0	32	-1.0	-45.85	296.41	2.87	-42.98
CC1=CON=C1C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897927	0	33	-1.0	-54.45	288.59	2.24	-52.21
CC(CS(=O)(=O)[N-]C(=O)C1CC1C1CC1C)C1CC1	REAL250004897928	0	41	-1.0	-51.17	334.84	5.52	-45.65
CCN1N=CC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)=C1C	REAL250004897929	0	40	-1.0	-52.36	334.62	3.45	-48.91
CC(CS(=O)(=O)[N-]C(=O)C1=NN(C)N=N1)C1CC1	REAL250004897930	0	32	-1.0	-52.54	286.53	0.02	-52.52
CC(CS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)O1)C1CC1	REAL250004897931	0	37	-1.0	-52.13	323.23	1.89	-50.24
CC1=NC=C(CC(=O)[N-]S(=O)(=O)CC(C)C2CC2)O1	REAL250004897932	0	36	-1.0	-51.28	312.65	0.62	-50.66
CC1=COC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)=C1	REAL250004897933	0	34	-1.0	-52.86	297.18	3.04	-49.82
CC(CS(=O)(=O)[N-]C(=O)CC1CCNC1=O)C1CC1	REAL250004897934	0	38	-1.0	-62.81	314.22	1.52	-61.29
CC(CS(=O)(=O)[N-]C(=O)C1CNC(=O)N1C)C1CC1	REAL250004897935	0	37	-1.0	-49.98	312.75	-0.16	-50.14
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)NC=N1	REAL250004897936	0	34	-1.0	-50.36	291.98	2.36	-48.00
CC(CS(=O)(=O)[N-]C(=O)C1=CC(=O)N(C)C=N1)C1CC1	REAL250004897937	0	36	-1.0	-59.25	313.98	2.83	-56.42
CCCC(CC)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897938	0	42	-1.0	-48.43	331.53	5.34	-43.09
CC(CS(=O)(=O)[N-]C(=O)C1C2(CC2)C12CC2)C1CC1	REAL250004897939	0	39	-1.0	-52.19	330.86	5.78	-46.41
CC(CS(=O)(=O)[N-]C(=O)C1CCC=CCC1)C1CC1	REAL250004897940	0	41	-1.0	-49.04	323.53	5.07	-43.97
CCN1C=CC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)=C1C	REAL250004897941	0	41	-1.0	-58.08	338.84	5.28	-52.80
CC(CS(=O)(=O)[N-]C(=O)C1(C)CC(F)(F)C1)C1CC1	REAL250004897942	0	37	-1.0	-44.22	311.86	3.98	-40.24
CC(CS(=O)(=O)[N-]C(=O)[C@]1(C)CCC(=O)N1)C1CC1	REAL250004897943	0	38	-1.0	-47.41	316.57	0.54	-46.87
CC(CS(=O)(=O)[N-]C(=O)C=CC1=CSC=C1)C1CC1	REAL250004897944	0	35	-1.0	-51.43	315.27	4.50	-46.93
CC(CS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1CC1)C1CC1	REAL250004897945	0	41	-1.0	-48.75	339.93	5.84	-42.91
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897946	0	40	-1.0	-45.88	317.08	4.23	-41.65
CC(CS(=O)(=O)[N-]C(=O)COC1CC1)C1CC1	REAL250004897947	0	35	-1.0	-51.74	300.17	3.04	-48.70
CC(CS(=O)(=O)[N-]C(=O)C1CC(C)CO1)C1CC1	REAL250004897948	0	38	-1.0	-52.80	311.96	3.10	-49.70
C=C1CCC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)CC1	REAL250004897949	0	41	-1.0	-49.01	329.76	5.02	-43.99
CC(CS(=O)(=O)[N-]C(=O)C1CCC=CCCC1)C1CC1	REAL250004897950	0	44	-1.0	-48.96	335.82	5.42	-43.54
CC(CS(=O)(=O)[N-]C(=O)C1=CC=NN1C1CC1)C1CC1	REAL250004897951	0	38	-1.0	-49.89	323.17	4.24	-45.65
CC(CS(=O)(=O)[N-]C(=O)C(C)C1CCCO1)C1CC1	REAL250004897952	0	41	-1.0	-50.06	323.56	3.74	-46.32
CC(CS(=O)(=O)[N-]C(=O)C1(C2CC2)CCC1)C1CC1	REAL250004897953	0	41	-1.0	-50.57	325.60	5.28	-45.29
CC(CS(=O)(=O)[N-]C(=O)C1(C2CC2)CC1)C1CC1	REAL250004897954	0	38	-1.0	-50.06	310.08	4.97	-45.09
COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897955	0	37	-1.0	-55.77	321.14	3.49	-52.28
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1CC=CC[C@H]1C)C1CC1	REAL250004897956	0	41	-1.0	-50.25	327.56	4.97	-45.28
C#CCSCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897957	0	33	-1.0	-50.50	305.53	3.89	-46.61
CC(CS(=O)(=O)[N-]C(=O)C1=NC=CC=N1)C1CC1	REAL250004897958	0	32	-1.0	-59.36	284.33	1.74	-57.62
CC(CS(=O)(=O)[N-]C(=O)C1C2CCC(=O)C21)C1CC1	REAL250004897959	0	37	-1.0	-47.27	303.55	3.60	-43.67
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897960	0	41	-1.0	-54.78	334.66	3.58	-51.20
CC(CS(=O)(=O)[N-]C(=O)CC1=CON=C1)C1CC1	REAL250004897961	0	33	-1.0	-47.32	290.22	2.43	-44.89
CC(CS(=O)(=O)[N-]C(=O)CCN1C=NN=N1)C1CC1	REAL250004897962	0	35	-1.0	-45.60	306.16	2.18	-43.42
CC(CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2)C1CC1	REAL250004897963	0	38	-1.0	-52.33	311.16	4.63	-47.70
CC(CS(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=N1)C1CC1	REAL250004897964	0	38	-1.0	-59.69	329.71	4.98	-54.71
CC(CS(=O)(=O)[N-]C(=O)CC1CC=CCC1)C1CC1	REAL250004897965	0	41	-1.0	-48.92	327.22	5.18	-43.74
CC(CS(=O)(=O)[N-]C(=O)C1CC[C@@H]2C[C@@H]2CC1)C1CC1	REAL250004897966	0	44	-1.0	-49.37	340.57	5.83	-43.54
CC(CS(=O)(=O)[N-]C(=O)C1(C)C=CCC1)C1CC1	REAL250004897967	0	38	-1.0	-50.20	310.62	4.35	-45.85
CCCCC1(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)CC1	REAL250004897968	0	43	-1.0	-52.11	351.22	5.55	-46.56
CC1=CC(CC(=O)[N-]S(=O)(=O)CC(C)C2CC2)=NO1	REAL250004897969	0	36	-1.0	-56.05	311.39	3.21	-52.84
CC1=NOC(CC(=O)[N-]S(=O)(=O)CC(C)C2CC2)=C1	REAL250004897970	0	36	-1.0	-49.50	312.16	3.21	-46.29
C=CC(CC)CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897971	0	40	-1.0	-46.79	326.77	4.60	-42.19
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897972	0	41	-1.0	-47.04	332.60	2.94	-44.10
COC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)=NC=N1	REAL250004897973	0	36	-1.0	-49.54	316.02	0.80	-48.74
COC1=NC=CC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)=N1	REAL250004897974	0	36	-1.0	-51.90	315.86	-0.97	-52.87
CC(CS(=O)(=O)[N-]C(=O)CC(C)(C)C(F)F)C1CC1	REAL250004897975	0	39	-1.0	-44.51	318.40	4.01	-40.50
CC(CS(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)N1C)C1CC1	REAL250004897976	0	38	-1.0	-49.96	319.71	2.41	-47.55
CC(CS(=O)(=O)[N-]C(=O)C1=CC=C(F)O1)C1CC1	REAL250004897977	0	31	-1.0	-46.24	281.71	2.45	-43.79
CC(CS(=O)(=O)[N-]C(=O)C1CCCCC1F)C1CC1	REAL250004897978	0	40	-1.0	-52.13	321.20	4.60	-47.53
CC1=CN=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)C(C)=C1	REAL250004897979	0	39	-1.0	-55.20	326.19	3.80	-51.40
CC(CS(=O)(=O)[N-]C(=O)C1(C)CC=CC1)C1CC1	REAL250004897980	0	38	-1.0	-49.26	310.56	4.33	-44.93
CC(C)C1(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)COC1	REAL250004897981	0	41	-1.0	-48.48	325.55	2.48	-46.00
CC1=CN=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)C=C1C	REAL250004897982	0	39	-1.0	-57.05	327.43	3.74	-53.31
C=CCN1C=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)C=N1	REAL250004897983	0	38	-1.0	-51.44	331.58	3.56	-47.88
CC(CS(=O)(=O)[N-]C(=O)CC1=CN(C)N=N1)C1CC1	REAL250004897984	0	36	-1.0	-61.04	311.27	1.57	-59.47
CC(CS(=O)(=O)[N-]C(=O)[C@H](C)N1C=NN=N1)C1CC1	REAL250004897985	0	35	-1.0	-40.23	301.51	1.66	-38.57
CNC(=O)CCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897986	0	37	-1.0	-49.12	314.84	0.35	-48.77
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CCCO[C@H]21)C1CC1	REAL250004897987	0	39	-1.0	-49.93	317.38	2.88	-47.05
CC(CS(=O)(=O)[N-]C(=O)CCC1CC1(C)C)C1CC1	REAL250004897988	0	43	-1.0	-48.37	348.36	5.52	-42.85
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C1CC1)C1CC1	REAL250004897989	0	44	-1.0	-51.58	346.69	5.91	-45.67
COC1CCCC1C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897990	0	41	-1.0	-51.48	332.79	2.92	-48.56
CC(CS(=O)(=O)[N-]C(=O)C1CC2CCCC21)C1CC1	REAL250004897991	0	41	-1.0	-49.68	319.95	5.02	-44.66
CC(CS(=O)(=O)[N-]C(=O)C1CCC2CC2CC1)C1CC1	REAL250004897992	0	44	-1.0	-49.71	331.61	5.55	-44.16
CC(CS(=O)(=O)[N-]C(=O)CC1CCC=CCC1)C1CC1	REAL250004897993	0	44	-1.0	-48.09	341.19	5.68	-42.41
CC(CS(=O)(=O)[N-]C(=O)C1=CCCOCC1)C1CC1	REAL250004897994	0	39	-1.0	-51.05	315.78	2.96	-48.09
CC(CS(=O)(=O)[N-]C(=O)C1=CCCC(C)(C)C1)C1CC1	REAL250004897995	0	44	-1.0	-52.68	344.49	5.59	-47.09
CC(CS(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1)C1CC1	REAL250004897996	0	37	-1.0	-51.15	320.04	3.77	-47.38
CC(CS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)O1)C1CC1	REAL250004897997	0	38	-1.0	-53.54	328.69	4.76	-48.78
CC(CS(=O)(=O)[N-]C(=O)CCC1(C)CC1)C1CC1	REAL250004897998	0	40	-1.0	-48.32	324.68	4.73	-43.59
CC(CS(=O)(=O)[N-]C(=O)C1CCC1F)C1CC1	REAL250004897999	0	34	-1.0	-48.53	288.78	3.41	-45.12
CC(CS(=O)(=O)[N-]C(=O)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1)C1CC1	REAL250004898000	0	42	-1.0	-52.68	330.77	5.66	-47.02
CC(CS(=O)(=O)[N-]C(=O)C1CC2CC2CC1C)C1CC1	REAL250004898001	0	44	-1.0	-48.59	338.01	5.59	-43.00
CC(CS(=O)(=O)[N-]C(=O)C1=CN(C)C=CC1=O)C1CC1	REAL250004898002	0	37	-1.0	-69.99	317.72	3.95	-66.04
CC(CS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1)C1CC1	REAL250004898003	0	38	-1.0	-51.86	325.17	5.53	-46.33
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCC[C@H]12)C1CC1	REAL250004898004	0	44	-1.0	-49.99	336.08	5.57	-44.42
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004898005	0	36	-1.0	-48.35	312.05	3.01	-45.34
COC1(CC(=O)[N-]S(=O)(=O)CC(C)C2CC2)CC1	REAL250004898006	0	38	-1.0	-50.76	316.72	2.33	-48.43
CC(CS(=O)(=O)[N-]C(=O)CC1CCC2CC2C1)C1CC1	REAL250004898007	0	44	-1.0	-48.51	342.78	5.88	-42.63
CC1=NSC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)=C1	REAL250004898008	0	33	-1.0	-47.10	300.60	2.58	-44.52
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF)C1CC1	REAL250004898009	0	34	-1.0	-52.18	293.95	3.64	-48.54
CC(CS(=O)(=O)[N-]C(=O)C(C)(C)CF)C1CC1	REAL250004898010	0	36	-1.0	-43.81	300.65	3.33	-40.48
CC(CS(=O)(=O)[N-]C(=O)C1CC=CCO1)C1CC1	REAL250004898011	0	36	-1.0	-52.17	301.29	3.18	-48.99
CC(CS(=O)(=O)[N-]C(=O)CC1CC(F)C1)C1CC1	REAL250004898012	0	37	-1.0	-46.82	309.69	4.20	-42.62
C=C(C)CCCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004898013	0	40	-1.0	-48.14	332.65	4.81	-43.33
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N)C1CC1	REAL250004898014	0	32	-1.0	-44.20	286.74	3.25	-40.95
CC(CS(=O)(=O)[N-]C(=O)CCC(=O)N(C)C)C1CC1	REAL250004898015	0	40	-1.0	-49.15	332.61	2.31	-46.84
CC(CS(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-])C1CC1	REAL250004898016	0	35	-1.0	-49.99	305.82	3.21	-46.78
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N)C1CC1	REAL250004898017	0	32	-1.0	-56.70	282.90	3.09	-53.61
C=C(C)CCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004898018	0	37	-1.0	-47.72	311.15	4.03	-43.69
CCC(C(=O)[N-]S(=O)(=O)CC(C)C1CC1)C(C)C	REAL250004898019	0	42	-1.0	-47.12	325.64	5.17	-41.95
CC(CS(=O)(=O)[N-]C(=O)C1=COC2=C1COC2)C1CC1	REAL250004898020	0	36	-1.0	-52.72	311.68	1.80	-50.92
CC(CS(=O)(=O)[N-]C(=O)CN1C=C(C#N)C=N1)C1CC1	REAL250004898021	0	35	-1.0	-50.57	316.73	2.91	-47.66
CC(=CC(=O)[N-]S(=O)(=O)CC(C)C1CC1)C(C)C	REAL250004898022	0	40	-1.0	-49.93	323.21	4.55	-45.38
CC(CS(=O)(=O)[N-]C(=O)CCC1=CON=C1)C1CC1	REAL250004898023	0	36	-1.0	-46.81	311.61	3.22	-43.59
CC(CS(=O)(=O)[N-]C(=O)C1C2CCOCC21)C1CC1	REAL250004898024	0	39	-1.0	-52.99	309.81	4.03	-48.96
CCC1=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)C=C(C)O1	REAL250004898025	0	40	-1.0	-52.75	336.99	4.71	-48.04
CCC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)=C(C)O1	REAL250004898026	0	40	-1.0	-51.89	336.99	4.71	-47.18
CC(CS(=O)(=O)[N-]C(=O)C1(F)CCOC1C)C1CC1	REAL250004898027	0	38	-1.0	-45.18	316.01	2.10	-43.08
CC(C(=O)[N-]S(=O)(=O)CC(C)C1CC1)=C1CC1	REAL250004898028	0	35	-1.0	-52.08	300.12	4.38	-47.70
CCC1=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)OC=N1	REAL250004898029	0	36	-1.0	-49.91	309.43	0.35	-49.56
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)N=CS1	REAL250004898030	0	33	-1.0	-54.38	295.61	2.01	-52.37
CC(CS(=O)(=O)[N-]C(=O)C1(C)CC(C)(C)C1)C1CC1	REAL250004898031	0	43	-1.0	-51.44	336.30	4.80	-46.64
CSC(C(=O)[N-]S(=O)(=O)CC(C)C1CC1)C(C)C	REAL250004898032	0	40	-1.0	-49.37	328.95	4.16	-45.21
CC(CS(=O)(=O)[N-]C(=O)C1CC(F)C1)C1CC1	REAL250004898033	0	34	-1.0	-49.67	288.61	3.43	-46.24
CC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)=CC(C)=N1	REAL250004898034	0	39	-1.0	-50.23	331.24	3.89	-46.34
CCC(F)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004898035	0	33	-1.0	-47.06	283.19	2.85	-44.21
CC(CS(=O)(=O)[N-]C(=O)C1(C)CC(C)C1)C1CC1	REAL250004898036	0	40	-1.0	-51.06	315.95	4.30	-46.76
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004898037	0	38	-1.0	-58.48	319.98	3.66	-54.82
C#CC1(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)CCCC1	REAL250004898038	0	39	-1.0	-51.07	323.59	4.84	-46.23
CC(CS(=O)(=O)[N-]C(=O)C1(C)CC(C#N)C1)C1CC1	REAL250004898039	0	38	-1.0	-46.36	317.00	3.94	-42.42
CC(CS(=O)(=O)[N-]C(=O)C1(N2C=CN=N2)CC1)C1CC1	REAL250004898040	0	37	-1.0	-43.68	315.74	2.82	-40.86
CC(CS(=O)(=O)[N-]C(=O)C12CCC(CC1)CC2)C1CC1	REAL250004898041	0	44	-1.0	-52.12	337.84	5.38	-46.74
CCC(CCOC)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004898042	0	43	-1.0	-49.97	343.70	3.63	-46.34
CC(CS(=O)(=O)[N-]C(=O)CC1=CC=NN1C)C1CC1	REAL250004898043	0	37	-1.0	-49.48	315.50	2.54	-46.94
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)CCO1	REAL250004898044	0	36	-1.0	-49.93	299.89	2.67	-47.26
CCCN1C=CC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)=N1	REAL250004898045	0	40	-1.0	-59.34	339.52	3.71	-55.63
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004898046	0	38	-1.0	-54.35	317.89	5.25	-49.10
CC(CS(=O)(=O)[N-]C(=O)CCC(N)=O)C1CC1	REAL250004898047	0	34	-1.0	-48.65	292.91	-1.13	-49.78
CC(CS(=O)(=O)[N-]C(=O)C1NC(=O)CC1C)C1CC1	REAL250004898048	0	38	-1.0	-49.18	318.20	0.54	-48.64
CC(CS(=O)(=O)[N-]C(=O)C1(C#N)CC12CCC2)C1CC1	REAL250004898049	0	39	-1.0	-46.69	332.85	4.99	-41.70
CC(CS(=O)(=O)[N-]C(=O)CN1N=CN=N1)C1CC1	REAL250004898050	0	32	-1.0	-49.43	285.55	1.20	-48.23
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(C)C)C1CC1	REAL250004898051	0	44	-1.0	-50.78	343.54	5.64	-45.14
CC(C)=CCCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004898052	0	40	-1.0	-48.14	328.93	4.81	-43.33
COC1=CC=NC=C1C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004898053	0	37	-1.0	-55.71	315.49	3.05	-52.66
CC(=O)OCCCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004898054	0	39	-1.0	-49.88	333.73	3.78	-46.10
CC(CS(=O)(=O)[N-]C(=O)C1(C)CCC(=O)C1)C1CC1	REAL250004898055	0	39	-1.0	-54.13	320.97	3.52	-50.61
CCCC(CC)CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004898056	0	45	-1.0	-48.75	351.21	5.40	-43.35
CC(CS(=O)(=O)[N-]C(=O)C1C(F)(F)C12CC2)C1CC1	REAL250004898057	0	35	-1.0	-48.78	311.20	4.44	-44.34
COC1=CN=CC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)=C1	REAL250004898058	0	37	-1.0	-50.63	317.40	1.91	-48.72
CC(CS(=O)(=O)[N-]C(=O)C=CC1CC1)C1CC1	REAL250004898059	0	35	-1.0	-50.77	300.79	4.23	-46.54
CC(CS(=O)(=O)[N-]C(=O)C[C@H]1COC(=O)N1)C1CC1	REAL250004898060	0	36	-1.0	-48.49	307.10	-0.62	-49.11
CC1=CNC(CCC(=O)[N-]S(=O)(=O)CC(C)C2CC2)=N1	REAL250004898061	0	40	-1.0	-50.80	337.95	3.10	-47.70
CC(CS(=O)(=O)[N-]C(=O)C1=NN(C)C(F)=C1)C1CC1	REAL250004898062	0	34	-1.0	-51.39	303.18	2.05	-49.34
CC(CS(=O)(=O)[N-]C(=O)C1C(C)(C)C1(F)F)C1CC1	REAL250004898063	0	37	-1.0	-47.26	312.29	4.06	-43.20
CC(CS(=O)(=O)[N-]C(=O)C(F)CC1CC1)C1CC1	REAL250004898064	0	37	-1.0	-47.40	315.10	4.41	-42.99
CC(CS(=O)(=O)[N-]C(=O)C1COC(=O)N1)C1CC1	REAL250004898065	0	33	-1.0	-47.46	287.79	-1.35	-48.81
CC(CS(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1)C1CC1	REAL250004898066	0	33	-1.0	-47.54	287.85	-1.37	-48.91
CCC(CC(=O)[N-]S(=O)(=O)CC(C)C1CC1)C1CC1	REAL250004898067	0	43	-1.0	-47.78	340.92	5.40	-42.38
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004898068	0	38	-1.0	-51.98	316.57	4.95	-47.03
CC(CS(=O)(=O)[N-]C(=O)CCOC1CC1)C1CC1	REAL250004898069	0	38	-1.0	-46.26	321.12	2.85	-43.41
CC(CS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=N1)C1CC1	REAL250004898070	0	36	-1.0	-50.46	317.53	3.84	-46.62
CC(CS(=O)(=O)[N-]C(=O)[C@H]1C[C@](O)(C#N)C1)C1CC1	REAL250004898071	0	36	-1.0	-46.65	313.24	0.21	-46.44
CC(CS(=O)(=O)[N-]C(=O)C1(C)CC(F)C1)C1CC1	REAL250004898072	0	37	-1.0	-50.92	307.23	3.93	-46.99
CC(CS(=O)(=O)[N-]C(=O)C1(C)CCC(C)C1)C1CC1	REAL250004898073	0	43	-1.0	-51.04	337.94	5.12	-45.92
CCC1=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)C(C)=CO1	REAL250004898074	0	40	-1.0	-54.60	340.63	4.55	-50.05
CC(CS(=O)(=O)[N-]C(=O)C12CCCC1CCC2)C1CC1	REAL250004898075	0	44	-1.0	-53.11	338.96	5.50	-47.61
CCSC(C)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004898076	0	37	-1.0	-50.67	318.30	3.93	-46.74
CC(CS(=O)(=O)[N-]C(=O)CC1COCCO1)C1CC1	REAL250004898077	0	39	-1.0	-52.37	320.23	1.93	-50.44
CCC1(C)CC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)C1	REAL250004898078	0	43	-1.0	-50.26	339.51	5.06	-45.20
CC(CC(=O)[N-]S(=O)(=O)CC(C)C1CC1)C(F)F	REAL250004898079	0	36	-1.0	-45.73	304.40	3.59	-42.14
CC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)=C(C)C=N1	REAL250004898080	0	39	-1.0	-48.62	325.84	3.88	-44.74
CC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)=NC(C)=N1	REAL250004898081	0	38	-1.0	-51.34	327.21	2.90	-48.44
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)C=NS1	REAL250004898082	0	33	-1.0	-45.34	295.99	2.81	-42.53
CC(CS(=O)(=O)[N-]C(=O)C=CC1=CN=CC=N1)C1CC1	REAL250004898083	0	36	-1.0	-51.89	317.40	2.18	-49.71
COC(=O)C(OC)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004898084	0	37	-1.0	-50.75	322.66	2.58	-48.17
CC(CS(=O)(=O)[N-]C(=O)C1=NN(CC#N)C=C1)C1CC1	REAL250004898085	0	35	-1.0	-66.42	317.40	2.70	-63.72
CCN1C=NC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)=N1	REAL250004898086	0	36	-1.0	-62.56	313.02	3.58	-58.98
CC(CS(=O)(=O)[N-]C(=O)C1=CC=NN1CC#N)C1CC1	REAL250004898087	0	35	-1.0	-48.31	312.95	3.19	-45.12
CC(C)CC(F)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004898088	0	39	-1.0	-47.31	321.90	4.13	-43.18
C=C(Cl)CCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004898089	0	34	-1.0	-46.15	306.56	3.90	-42.25
CC(CC1CCC1)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004898090	0	43	-1.0	-49.33	339.37	5.30	-44.03
CC(CS(=O)(=O)[N-]C(=O)CCCC1CCC1)C1CC1	REAL250004898091	0	43	-1.0	-48.23	346.45	5.67	-42.56
CC(CS(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1)C1CC1	REAL250004898092	0	43	0.0	-52.94	336.54	4.37	-48.57
CC(CS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1)C1CC1	REAL250004898092	1	43	0.0	-52.94	336.37	4.36	-48.58
CC(CN1C=CN=C1)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004898093	0	40	-1.0	-44.42	333.96	4.81	-39.61
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004898094	0	43	-1.0	-46.18	337.58	4.93	-41.25
CCC(CC(=O)[N-]S(=O)(=O)CC(C)C1CC1)OC	REAL250004898095	0	40	-1.0	-49.11	323.82	3.23	-45.88
CC(CS(=O)(=O)[N-]C(=O)C1CC2CCC(C2)C1)C1CC1	REAL250004898096	0	44	-1.0	-43.96	317.25	5.41	-38.55
CC(CS(=O)(=O)[N-]C(=O)C1CC(=O)C1(C)C)C1CC1	REAL250004898097	0	39	-1.0	-43.10	320.92	3.46	-39.64
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004898098	0	40	-1.0	-50.58	327.79	4.82	-45.76
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)=N1	REAL250004898099	0	39	-1.0	-55.94	326.34	3.77	-52.17
CC(CS(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2)C1CC1	REAL250004898100	0	39	-1.0	-48.00	321.34	2.50	-45.50
CC(CS(=O)(=O)[N-]C(=O)C12CC(C1)CO2)C1CC1	REAL250004898101	0	36	-1.0	-52.03	299.53	1.99	-50.04
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1)C1CC1	REAL250004898102	0	38	-1.0	-48.96	309.42	4.48	-44.48
CC(CS(=O)(=O)[N-]C(=O)CC1CC(=O)C1)C1CC1	REAL250004898103	0	36	-1.0	-48.63	305.87	3.19	-45.44
C#CCC1(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)CCCC1	REAL250004898104	0	42	-1.0	-51.95	339.92	6.00	-45.95
CC(CS(=O)(=O)[N-]C(=O)C1(N2C=NC=N2)CC1)C1CC1	REAL250004898105	0	37	-1.0	-45.62	319.09	5.11	-40.51
CC(C)C1CC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)C1	REAL250004898106	0	43	-1.0	-50.03	343.71	5.29	-44.74
CC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)=NNC1=O	REAL250004898107	0	36	-1.0	-44.63	313.37	0.49	-44.14
CC(CS(=O)(=O)[N-]C(=O)CC1=CN=CN=C1)C1CC1	REAL250004898108	0	35	-1.0	-47.10	304.87	3.03	-44.07
CC(CS(=O)(=O)[N-]C(=O)C(C)(C)CC#N)C1CC1	REAL250004898109	0	37	-1.0	-41.61	312.69	3.44	-38.17
CC(CS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1)C1CC1	REAL250004898110	0	38	-1.0	-51.86	325.17	5.53	-46.33
CC(CS(=O)(=O)[N-]C(=O)C12CC(C)(C1)CO2)C1CC1	REAL250004898111	0	39	-1.0	-52.06	321.46	2.50	-49.56
CC(CS(=O)(=O)[N-]C(=O)C1CC(C)(F)C1)C1CC1	REAL250004898112	0	37	-1.0	-49.71	308.22	3.97	-45.74
CCSCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004898113	0	34	-1.0	-49.34	299.75	3.36	-45.98
CC(CS(=O)(=O)[N-]C(=O)C1=CN=CN(C)C1=O)C1CC1	REAL250004898114	0	36	-1.0	-64.92	311.01	3.27	-61.65
CC(CS(=O)(=O)[N-]C(=O)C1CCC(C)O1)C1CC1	REAL250004898115	0	38	-1.0	-53.28	312.79	3.30	-49.98
CC(CS(=O)(=O)[N-]C(=O)C12COC(C=CC1)C2)C1CC1	REAL250004898116	0	40	-1.0	-48.51	322.46	2.91	-45.60
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)=C1	REAL250004898117	0	36	-1.0	-54.97	320.12	5.63	-49.34
CC(CS(=O)(=O)[N-]C(=O)C12CCC(CO1)C2)C1CC1	REAL250004898118	0	39	-1.0	-52.70	315.74	2.57	-50.13
CC(CS(=O)(=O)[N-]C(=O)C1CC2(CC2F)C1)C1CC1	REAL250004898119	0	38	-1.0	-48.99	321.11	4.80	-44.19
CC(CS(=O)(=O)[N-]C(=O)C1(C#N)CC1(C)C)C1CC1	REAL250004898120	0	38	-1.0	-45.59	321.12	4.18	-41.41
CC(CS(=O)(=O)[N-]C(=O)C[C@@H]1CC=CCC1)C1CC1	REAL250004898121	0	41	-1.0	-48.90	327.07	5.19	-43.71
CC1=CCC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)CC1	REAL250004898122	0	41	-1.0	-49.25	330.09	5.11	-44.14
CC[C@H](CC(=O)[N-]S(=O)(=O)CC(C)C1CC1)C(C)C	REAL250004898123	0	45	-1.0	-48.46	343.43	4.99	-43.47
CC(CS(=O)(=O)[N-]C(=O)CC12CC(C1)C2)C1CC1	REAL250004898124	0	38	-1.0	-49.67	308.83	4.72	-44.95
C#CCC1(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)CCOC1	REAL250004898125	0	40	-1.0	-50.25	332.43	3.45	-46.80
CC(CS(=O)(=O)[N-]C(=O)C=CC1CCCO1)C1CC1	REAL250004898126	0	39	-1.0	-52.43	325.39	2.91	-49.52
CCC=CC=CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004898127	0	38	-1.0	-50.75	325.08	4.85	-45.90
CC(CS(=O)(=O)[N-]C(=O)CC1CC=CC1)C1CC1	REAL250004898128	0	38	-1.0	-48.91	311.27	4.55	-44.36
CC(CS(=O)(=O)[N-]C(=O)CCCCCF)C1CC1	REAL250004898129	0	39	-1.0	-49.03	326.31	4.51	-44.52
CC(CS(=O)(=O)[N-]C(=O)C1CC(=O)CO1)C1CC1	REAL250004898130	0	34	-1.0	-49.67	294.29	1.56	-48.11
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004898131	0	35	-1.0	-50.06	305.19	1.42	-48.64
CC(CS(=O)(=O)[N-]C(=O)CC1=CN=NN1C)C1CC1	REAL250004898132	0	36	-1.0	-49.50	309.61	1.34	-48.16
CC(CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2)C1CC1	REAL250004898133	0	35	-1.0	-53.16	300.83	4.12	-49.04
CC(CS(=O)(=O)[N-]C(=O)C1=NC=C(F)C=N1)C1CC1	REAL250004898134	0	32	-1.0	-52.05	290.76	1.80	-50.25
CC1=NN(CC(=O)[N-]S(=O)(=O)CC(C)C2CC2)N=N1	REAL250004898135	0	35	-1.0	-50.78	307.54	1.07	-49.71
CCN1N=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)C=C1C	REAL250004898136	0	40	-1.0	-60.33	338.68	3.47	-56.86
CC(CS(=O)(=O)[N-]C(=O)CC1CC2CC2C1)C1CC1	REAL250004898137	0	41	-1.0	-48.95	328.76	5.40	-43.55
CCCN1C=CC=C1C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004898138	0	41	-1.0	-54.52	339.37	6.02	-48.50
CC(CS(=O)(=O)[N-]C(=O)C1=CCCOC1)C1CC1	REAL250004898139	0	36	-1.0	-50.46	299.92	2.23	-48.23
CC(CS(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C1)C1CC1	REAL250004898140	0	44	-1.0	-49.39	352.00	5.96	-43.43
C=CC1(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)CCC1	REAL250004898141	0	38	-1.0	-51.16	310.44	4.63	-46.53
CC(CS(=O)(=O)[N-]C(=O)C12CCC(C1)OC2)C1CC1	REAL250004898142	0	39	-1.0	-48.76	315.29	2.44	-46.32
CC(CS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H](C)C2)C1CC1	REAL250004898143	0	38	-1.0	-51.79	313.85	4.64	-47.15
CC(CS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1)C1CC1	REAL250004898144	0	37	-1.0	-49.53	320.21	3.80	-45.73
CC(CS(=O)(=O)[N-]C(=O)C1COC(=O)O1)C1CC1	REAL250004898145	0	32	-1.0	-49.25	283.99	2.37	-46.88
CC(CS(=O)(=O)[N-]C(=O)C(C)C1CCOC1)C1CC1	REAL250004898146	0	41	-1.0	-49.22	327.60	2.61	-46.61
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21)C1CC1	REAL250004898147	0	38	-1.0	-50.69	304.67	4.43	-46.26
CC1=CC=NC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)=C1	REAL250004898148	0	36	-1.0	-56.41	310.19	3.21	-53.20
CC(CS(=O)(=O)[N-]C(=O)CC1OCCC1C)C1CC1	REAL250004898149	0	41	-1.0	-53.46	331.86	3.58	-49.88
CC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)=NN1C	REAL250004898150	0	37	-1.0	-60.28	316.05	2.58	-57.70
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)CC(C)C1CC1)C2	REAL250004898151	0	42	-1.0	-49.31	344.47	5.70	-43.61
CC(CS(=O)(=O)[N-]C(=O)CC12CCC(CC1)C2)C1CC1	REAL250004898152	0	44	-1.0	-49.90	338.67	5.55	-44.35
CCCOCCCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004898153	0	43	-1.0	-49.42	353.75	3.64	-45.78
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CC(C)C3CC3)C[C@@H]12	REAL250004898154	0	39	-1.0	-55.58	327.60	3.02	-52.56
CC(CS(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CO1)C1CC1	REAL250004898155	0	38	-1.0	-55.30	322.96	4.45	-50.85
CC(CS(=O)(=O)[N-]C(=O)CC1(C)CCCO1)C1CC1	REAL250004898156	0	41	-1.0	-52.82	326.38	3.69	-49.13
CC(CS(=O)(=O)[N-]C(=O)C1C2C3CC1C(=O)C32)C1CC1	REAL250004898157	0	38	-1.0	-56.83	317.44	4.15	-52.68
CC(CS(=O)(=O)[N-]C(=O)CC1CC2(CC2)C1)C1CC1	REAL250004898158	0	41	-1.0	-49.08	335.50	5.49	-43.59
CC1=NN(C)C(CC(=O)[N-]S(=O)(=O)CC(C)C2CC2)=C1	REAL250004898159	0	40	-1.0	-50.66	337.43	3.12	-47.54
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004898160	0	45	-1.0	-49.37	350.28	5.32	-44.05
CC(CS(=O)(=O)[N-]C(=O)C1CC12CC(C)(C)C2)C1CC1	REAL250004898161	0	44	-1.0	-51.32	353.70	5.85	-45.47
CC(CS(=O)(=O)[N-]C(=O)C1CCCC12CCC2)C1CC1	REAL250004898162	0	44	-1.0	-51.92	342.70	5.55	-46.37
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F)C1CC1	REAL250004898163	0	31	-1.0	-47.30	278.74	2.98	-44.32
CC(CS(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F)C1CC1	REAL250004898164	0	31	-1.0	-47.21	278.94	2.98	-44.23
CC(CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](C)C2)C1CC1	REAL250004898165	0	38	-1.0	-52.38	315.16	4.68	-47.70
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1)C1CC1	REAL250004898166	0	34	-1.0	-54.71	293.78	3.27	-51.44
CC(CS(=O)(=O)[N-]C(=O)C(F)C1CCC1)C1CC1	REAL250004898167	0	37	-1.0	-47.95	308.24	4.11	-43.84
CC(CS(=O)(=O)[N-]C(=O)C(F)C1CCOC1)C1CC1	REAL250004898168	0	38	-1.0	-45.26	313.10	2.12	-43.14
CC(CS(=O)(=O)[N-]C(=O)C12CC(C1)OC2)C1CC1	REAL250004898169	0	36	-1.0	-47.95	299.77	1.84	-46.11
COC1=CN=NC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)=C1	REAL250004898170	0	36	-1.0	-52.68	313.51	0.72	-51.96
CC(CS(=O)(=O)[N-]C(=O)C1[C@H](C)[C@@H]1C)C1CC1	REAL250004898171	0	37	-1.0	-48.78	298.47	3.93	-44.85
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)(F)F)C1CC1	REAL250004898172	0	37	-1.0	-48.34	319.41	4.37	-43.97
CC(CS(=O)(=O)[N-]C(=O)[C@H]1CCO[C@H]1C)C1CC1	REAL250004898173	0	38	-1.0	-48.91	305.83	2.00	-46.91
CC(CS(=O)(=O)[N-]C(=O)C1=CC=C2CCC2=C1)C1CC1	REAL250004898174	0	38	-1.0	-55.87	320.53	5.81	-50.06
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F)C1CC1	REAL250004898175	0	34	-1.0	-47.49	292.77	3.74	-43.75
CC(CS(=O)(=O)[N-]C(=O)C1(C#N)CC(=O)C1)C1CC1	REAL250004898176	0	34	-1.0	-41.05	304.26	2.57	-38.48
CC(CS(=O)(=O)[N-]C(=O)CCC(C)(C)C#N)C1CC1	REAL250004898177	0	40	-1.0	-49.69	331.24	4.11	-45.58
CC(CS(=O)(=O)[N-]C(=O)CC1CCC(=O)C1)C1CC1	REAL250004898178	0	39	-1.0	-51.62	321.53	3.74	-47.88
CC(CS(=O)(=O)[N-]C(=O)C1CC(C2CCC2)C1)C1CC1	REAL250004898179	0	44	-1.0	-51.15	350.24	5.98	-45.17
CC(CS(=O)(=O)[N-]C(=O)C1(C)C=CCCC1)C1CC1	REAL250004898180	0	41	-1.0	-50.67	325.46	4.89	-45.78
CC(CS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1)C1CC1	REAL250004898181	0	41	-1.0	-52.14	328.01	5.33	-46.81
CC(CS(=O)(=O)[N-]C(=O)CCC(C)(C)F)C1CC1	REAL250004898182	0	39	-1.0	-47.87	320.73	4.13	-43.74
CC(CS(=O)(=O)[N-]C(=O)CN1C=NC=N1)C1CC1	REAL250004898183	0	33	-1.0	-53.32	290.20	3.90	-49.42
COCC(C)(O)CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004898184	0	41	-1.0	-45.25	332.29	0.80	-44.45
CC(CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1)C1CC1	REAL250004898185	0	43	0.0	-55.53	340.69	4.50	-51.03
CC(CS(=O)(=O)[N-]C(=O)C(C)(F)C(C)(C)F)C1CC1	REAL250004898186	0	39	-1.0	-49.45	319.39	3.83	-45.62
CC(CS(=O)(=O)[N-]C(=O)C1(C#N)CC2CC2C1)C1CC1	REAL250004898187	0	39	-1.0	-45.22	322.64	4.44	-40.78
C#CCOCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004898188	0	33	-1.0	-52.76	295.58	2.79	-49.97
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004898189	0	33	-1.0	-51.09	288.80	3.95	-47.14
CC(CS(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1)C1CC1	REAL250004898190	0	32	-1.0	-47.74	279.88	-1.59	-49.33
CC(CS(=O)(=O)[N-]C(=O)C1=COC(Cl)=C1)C1CC1	REAL250004898191	0	31	-1.0	-48.00	292.66	2.96	-45.04
CC(CS(=O)(=O)[N-]C(=O)C1C2C3CC1CC32)C1CC1	REAL250004898192	0	39	-1.0	-51.73	312.98	4.98	-46.75
CC(CS(=O)(=O)[N-]C(=O)C=CC1CCC1)C1CC1	REAL250004898193	0	38	-1.0	-50.73	317.22	4.76	-45.97
CC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)=CN1C	REAL250004898194	0	38	-1.0	-60.58	321.22	4.44	-56.14
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)O1	REAL250004898195	0	33	-1.0	-50.09	291.98	-0.21	-50.30
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC2)C(C2CCCC2)=N1	REAL250004898196	0	38	-1.0	-52.50	324.22	2.55	-49.95
CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C1CCCC1	REAL250004898197	0	34	-1.0	-50.35	293.37	0.95	-49.40
CC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C1CCCC1	REAL250004898198	0	40	-1.0	-51.11	334.23	2.43	-48.68
CCCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C1CCCC1	REAL250004898199	0	40	-1.0	-50.91	335.18	2.53	-48.38
CCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C1CCCC1	REAL250004898200	0	37	-1.0	-50.63	313.68	1.77	-48.86
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004898201	0	37	-1.0	-57.62	312.53	1.58	-56.04
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC1	REAL250004898202	0	37	-1.0	-54.66	301.12	2.01	-52.65
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004898203	0	40	-1.0	-58.67	330.12	3.67	-55.00
CC(C)CC(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250004898204	0	42	-1.0	-52.65	327.81	2.52	-50.13
CCCCCC(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250004898205	0	45	-1.0	-52.95	353.39	3.50	-49.45
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004898206	0	37	-1.0	-58.29	308.87	1.46	-56.83
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCC1	REAL250004898207	0	40	-1.0	-54.80	318.67	2.54	-52.26
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004898208	0	43	-1.0	-54.81	332.65	3.05	-51.76
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C)(C)C	REAL250004898209	0	45	-1.0	-51.30	342.57	2.97	-48.33
CCOCC(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250004898210	0	40	-1.0	-55.78	327.06	1.49	-54.29
CC(C)=CC(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250004898211	0	40	-1.0	-55.11	318.20	2.42	-52.69
CC(C)CCC(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250004898212	0	45	-1.0	-53.11	349.46	3.23	-49.88
CSC(C)C(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250004898213	0	40	-1.0	-55.29	330.99	2.19	-53.10
COCCCC(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250004898214	0	43	-1.0	-54.68	344.06	1.01	-53.67
CCOC(C)C(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250004898215	0	43	-1.0	-56.67	344.17	2.10	-54.57
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC1C	REAL250004898216	0	40	-1.0	-55.19	320.40	2.61	-52.58
CCC(CC)C(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250004898217	0	45	-1.0	-53.07	344.35	3.72	-49.35
CSCC(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250004898218	0	37	-1.0	-54.05	312.64	1.62	-52.43
CCC(C)C(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250004898219	0	42	-1.0	-53.66	327.57	2.47	-51.19
CSCCC(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250004898220	0	40	-1.0	-50.72	333.63	2.41	-48.31
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004898221	0	42	-1.0	-53.95	329.32	2.38	-51.57
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)C	REAL250004898222	0	39	-1.0	-53.09	313.01	1.95	-51.14
CCCCC(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250004898223	0	42	-1.0	-53.03	331.89	2.72	-50.31
CCCC(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250004898224	0	39	-1.0	-52.92	311.08	1.95	-50.97
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)CC1CC1	REAL250004898225	0	40	-1.0	-53.61	320.52	2.72	-50.89
COC(C)C(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250004898226	0	40	-1.0	-56.20	322.32	1.14	-55.06
COC(C)C(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250004898227	0	40	-1.0	-56.20	322.32	1.14	-55.06
CC(C)OCC(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250004898228	0	43	-1.0	-56.21	344.22	2.13	-54.08
CCCOCC(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250004898229	0	43	-1.0	-55.88	345.45	2.19	-53.69
CCC(OC)C(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250004898230	0	43	-1.0	-54.83	342.59	1.97	-52.86
CCC(C)(C)C(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250004898231	0	45	-1.0	-55.10	344.24	2.88	-52.22
COC(C)CC(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250004898232	0	43	-1.0	-54.87	342.40	1.73	-53.14
CCC=C(C)C(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250004898233	0	43	-1.0	-56.74	340.31	3.36	-53.38
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004898234	0	36	-1.0	-58.24	307.36	-1.91	-60.15
COCC(C)C(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250004898235	0	43	-1.0	-51.25	342.75	0.94	-50.31
C=CCOCC(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250004898236	0	41	-1.0	-56.27	337.06	1.98	-54.29
C=CCCC(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250004898237	0	40	-1.0	-52.62	323.20	2.50	-50.12
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004898238	0	43	-1.0	-53.09	341.61	3.49	-49.60
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)C(C)C	REAL250004898239	0	45	-1.0	-53.13	343.95	3.00	-50.13
COC(C)(C)C(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250004898240	0	43	-1.0	-57.68	335.82	1.59	-56.09
CCCC(C)C(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250004898241	0	45	-1.0	-54.12	350.77	3.28	-50.84
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004898242	0	41	-1.0	-54.03	328.02	3.05	-50.98
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004898243	0	43	-1.0	-53.89	338.50	3.29	-50.60
CCC=CC(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250004898244	0	40	-1.0	-55.46	323.56	2.55	-52.91
CCC1(C(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C)CC1	REAL250004898245	0	43	-1.0	-56.22	341.35	3.15	-53.07
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004898246	0	39	-1.0	-55.67	317.34	1.06	-54.61
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)C1CC1	REAL250004898247	0	43	-1.0	-53.39	340.08	3.31	-50.08
CCOCCC(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250004898248	0	43	-1.0	-50.98	344.42	1.21	-49.77
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CCC1	REAL250004898249	0	43	-1.0	-55.82	334.95	2.99	-52.83
C=CCCCC(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250004898250	0	43	-1.0	-53.09	345.18	3.28	-49.81
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004898251	0	41	-1.0	-57.50	328.65	3.13	-54.37
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004898252	0	41	-1.0	-56.99	331.66	3.26	-53.73
CC=C(C)C(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250004898253	0	40	-1.0	-56.75	319.81	2.55	-54.20
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC(C)C1	REAL250004898254	0	43	-1.0	-54.48	338.95	3.16	-51.32
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CC1	REAL250004898255	0	40	-1.0	-55.29	320.82	2.69	-52.60
CSC=CC(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250004898256	0	38	-1.0	-54.47	325.03	2.09	-52.38
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004898257	0	43	-1.0	-54.48	339.61	3.21	-51.27
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004898258	0	43	-1.0	-54.44	339.60	3.21	-51.23
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004898259	0	41	-1.0	-56.40	325.47	0.28	-56.12
CC(=O)NCC(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250004898260	0	40	-1.0	-50.76	328.24	-1.12	-51.88
C#CCCCC(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250004898261	0	41	-1.0	-54.53	337.67	3.24	-51.29
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)CC1(C)CC1	REAL250004898262	0	43	-1.0	-53.66	340.41	3.23	-50.43
CCC(C)CC(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250004898263	0	45	-1.0	-52.68	348.93	3.27	-49.41
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004898264	0	40	-1.0	-55.26	324.37	2.73	-52.53
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C(F)C(C)C	REAL250004898265	0	42	-1.0	-50.82	331.37	2.53	-48.29
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C	REAL250004898266	0	40	-1.0	-55.39	321.48	2.65	-52.74
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004898267	0	40	-1.0	-53.02	323.76	2.55	-50.47
CCC(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250004898268	0	36	-1.0	-52.33	288.89	1.17	-51.16
CC=C(CC)C(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250004898269	0	43	-1.0	-56.90	339.91	3.22	-53.68
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250004898270	0	43	-1.0	-55.48	342.12	3.39	-52.09
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004898271	0	37	-1.0	-52.69	313.10	2.13	-50.56
CCC(C)=CC(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250004898272	0	43	-1.0	-54.90	341.13	3.21	-51.69
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250004898273	0	43	-1.0	-53.88	338.56	2.78	-51.10
CCC1CC1C(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250004898274	0	43	-1.0	-54.62	337.42	3.36	-51.26
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)CCCC#N	REAL250004898275	0	40	-1.0	-56.40	331.24	2.45	-53.95
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)CC1CC1C	REAL250004898276	0	43	-1.0	-53.77	344.80	3.48	-50.29
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004898277	0	41	-1.0	-55.81	333.57	3.48	-52.33
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004898278	0	40	-1.0	-59.30	323.41	2.72	-56.58
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004898279	0	37	-1.0	-52.14	305.68	1.99	-50.15
COC1(C(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C)CC1	REAL250004898280	0	41	-1.0	-53.11	330.57	1.20	-51.91
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004898281	0	40	-1.0	-57.81	325.01	3.09	-54.72
CCCC=CC(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250004898282	0	43	-1.0	-55.49	345.55	3.33	-52.16
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)CF	REAL250004898283	0	39	-1.0	-48.11	315.24	1.95	-46.16
COCC=CC(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250004898284	0	41	-1.0	-56.59	335.83	0.82	-55.77
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)COC1CC1	REAL250004898285	0	41	-1.0	-56.88	335.54	2.22	-54.66
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004898286	0	40	-1.0	-58.38	320.75	2.56	-55.82
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004898287	0	40	-1.0	-55.59	328.07	2.77	-52.82
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004898288	0	42	-1.0	-48.74	335.01	2.48	-46.26
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004898289	0	38	-1.0	-49.11	320.01	2.36	-46.75
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004898290	0	38	-1.0	-61.97	318.09	2.26	-59.71
C=C(C)CCC(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250004898291	0	43	-1.0	-52.89	345.29	3.16	-49.73
CC(C(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C)=C1CC1	REAL250004898292	0	41	-1.0	-57.19	337.38	3.61	-53.58
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004898293	0	40	-1.0	-50.46	325.28	2.64	-47.82
CCC(F)C(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250004898294	0	39	-1.0	-51.69	316.86	1.98	-49.71
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004898295	0	40	-1.0	-53.52	330.16	-1.90	-55.42
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC1F	REAL250004898296	0	37	-1.0	-49.65	309.79	2.15	-47.50
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004898297	0	41	-1.0	-55.86	334.06	3.35	-52.51
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004898298	0	40	-1.0	-55.26	324.37	2.73	-52.53
CCSCC(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250004898299	0	40	-1.0	-54.57	334.11	2.51	-52.06
CO[C@H](C)C(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250004898300	0	40	-1.0	-56.06	325.42	1.25	-54.81
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004898301	0	37	-1.0	-52.13	316.00	2.21	-49.92
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004898302	0	37	-1.0	-53.03	312.61	2.20	-50.83
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C1[C@H](C)[C@@H]1C	REAL250004898303	0	43	-1.0	-54.08	331.96	3.33	-50.75
C#CCOCC(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250004898304	0	39	-1.0	-57.87	332.84	2.03	-55.84
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250004898305	0	39	-1.0	-56.06	321.88	3.06	-53.00
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004898306	0	38	-1.0	-51.94	317.44	-2.01	-53.95
N#CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2)SC=C1	REAL250004898307	0	25	-1.0	-55.41	269.56	0.86	-54.55
N#CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CO2)SC=C1	REAL250004898308	0	23	-1.0	-57.52	257.01	0.53	-56.99
N#CC1=C(S(=O)(=O)[N-]C(=O)C2CC2)SC=C1	REAL250004898309	0	23	-1.0	-55.48	247.47	1.02	-54.46
N#CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2)SC=C1	REAL250004898310	0	26	-1.0	-59.10	274.59	2.63	-56.47
CC(C)CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898311	0	28	-1.0	-53.79	275.18	1.60	-52.19
N#CC1=C(S(=O)(=O)[N-]C(=O)C2CCCCC2)SC=C1	REAL250004898312	0	32	-1.0	-55.49	299.13	2.79	-52.70
CCCCCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898313	0	31	-1.0	-53.83	301.45	2.56	-51.27
N#CC1=C(S(=O)(=O)[N-]C(=O)C2=CSC=C2)SC=C1	REAL250004898314	0	23	-1.0	-57.82	265.76	1.49	-56.33
CC1=C(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=CS2)C=CO1	REAL250004898315	0	26	-1.0	-57.32	275.33	1.32	-56.00
N#CC1=C(S(=O)(=O)[N-]C(=O)CC2C=CCC2)SC=C1	REAL250004898316	0	30	-1.0	-56.03	292.31	2.77	-53.26
N#CC1=C(S(=O)(=O)[N-]C(=O)C2=COC=C2)SC=C1	REAL250004898317	0	23	-1.0	-58.92	257.33	0.52	-58.40
N#CC1=C(S(=O)(=O)[N-]C(=O)C2CCC2)SC=C1	REAL250004898318	0	26	-1.0	-55.55	263.68	1.52	-54.03
N#CC1=C(S(=O)(=O)[N-]C(=O)C2CCCC2)SC=C1	REAL250004898319	0	29	-1.0	-55.62	280.02	2.11	-53.51
N#CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CS2)SC=C1	REAL250004898320	0	23	-1.0	-56.95	265.78	1.55	-55.40
CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898321	0	31	-1.0	-52.47	290.15	2.12	-50.35
CCOCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898322	0	26	-1.0	-56.47	271.53	0.58	-55.89
CC(C)=CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898323	0	26	-1.0	-55.90	266.45	1.55	-54.35
CC(C)CCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898324	0	31	-1.0	-54.06	297.52	2.30	-51.76
CN1C=C(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=CS2)C=N1	REAL250004898325	0	26	-1.0	-56.94	279.00	0.31	-56.63
N#CC1=C(S(=O)(=O)[N-]C(=O)C2CC=CCC2)SC=C1	REAL250004898326	0	30	-1.0	-54.73	290.98	2.67	-52.06
CN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898327	0	27	-1.0	-60.35	278.67	2.48	-57.87
CSC(C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898328	0	26	-1.0	-56.34	278.46	1.24	-55.10
COCCCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898329	0	29	-1.0	-55.51	292.12	0.07	-55.44
CCOC(C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898330	0	29	-1.0	-57.40	291.74	1.28	-56.12
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898331	0	27	-1.0	-64.24	279.94	1.10	-63.14
N#CC1=C(S(=O)(=O)[N-]C(=O)CC2CCCC2)SC=C1	REAL250004898332	0	32	-1.0	-54.84	300.15	2.87	-51.97
CC1CC1C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898333	0	26	-1.0	-56.04	268.85	1.69	-54.35
CCC(CC)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898334	0	31	-1.0	-54.42	291.76	2.77	-51.65
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=CS2)O1	REAL250004898335	0	26	-1.0	-58.01	278.92	1.35	-56.66
CC1=C(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=CS2)OC=C1	REAL250004898336	0	26	-1.0	-58.09	274.90	1.21	-56.88
CSCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898337	0	23	-1.0	-54.86	260.02	0.66	-54.20
CCC(C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898338	0	28	-1.0	-54.82	275.63	1.54	-53.28
CSCCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898339	0	26	-1.0	-51.27	281.69	1.47	-49.80
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898340	0	28	-1.0	-55.11	277.39	1.44	-53.67
CC(C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898341	0	25	-1.0	-54.09	257.50	0.91	-53.18
CCCCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898342	0	28	-1.0	-53.76	279.95	1.78	-51.98
CCCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898343	0	25	-1.0	-53.89	258.45	1.00	-52.89
N#CC1=C(S(=O)(=O)[N-]C(=O)CC2CC2)SC=C1	REAL250004898344	0	26	-1.0	-54.47	267.89	1.77	-52.70
CC(=CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1)C1CC1	REAL250004898345	0	30	-1.0	-55.76	293.88	2.99	-52.77
N#CC1=C(S(=O)(=O)[N-]C(=O)C=C2CCCC2)SC=C1	REAL250004898346	0	30	-1.0	-57.48	292.39	2.86	-54.62
COC(C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898347	0	26	-1.0	-57.14	269.90	0.33	-56.81
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898348	0	32	-1.0	-55.41	309.50	3.09	-52.32
COC(C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898349	0	26	-1.0	-57.14	269.90	0.33	-56.81
CC(CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1)C1CC1	REAL250004898350	0	32	-1.0	-53.67	304.84	3.05	-50.62
CC(C)OCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898351	0	29	-1.0	-56.79	291.80	1.32	-55.47
N#CC1=C(S(=O)(=O)[N-]C(=O)C2CNC(=O)C2)SC=C1	REAL250004898352	0	27	-1.0	-51.19	277.50	-2.19	-53.38
CCCOCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898353	0	29	-1.0	-56.26	293.03	1.38	-54.88
CCC(OC)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898354	0	29	-1.0	-57.36	286.56	1.00	-56.36
CN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898355	0	26	-1.0	-53.94	273.52	0.78	-53.16
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898356	0	31	-1.0	-55.97	291.61	1.93	-54.04
COC(C)CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898357	0	29	-1.0	-56.03	289.76	0.87	-55.16
N#CC1=C(S(=O)(=O)[N-]C(=O)C2=CSC=N2)SC=C1	REAL250004898358	0	22	-1.0	-59.72	260.30	-0.56	-60.28
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898359	0	29	-1.0	-57.06	287.96	2.43	-54.63
CC1=C(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=CS2)N=CO1	REAL250004898360	0	25	-1.0	-58.23	271.41	-2.11	-60.34
CC1(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=CS2)CCCC1	REAL250004898361	0	32	-1.0	-54.86	296.78	2.61	-52.25
N#CC1=C(S(=O)(=O)[N-]C(=O)C2=COC=N2)SC=C1	REAL250004898362	0	22	-1.0	-58.17	251.84	-2.96	-61.13
COCC(C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898363	0	29	-1.0	-51.84	290.33	-0.00	-51.84
C=CCOCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898364	0	27	-1.0	-56.54	284.43	1.15	-55.39
C=CCCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898365	0	26	-1.0	-53.37	271.26	1.56	-51.81
N#CC1=C(S(=O)(=O)[N-]C(=O)CCC2CC2)SC=C1	REAL250004898366	0	29	-1.0	-53.79	290.07	2.57	-51.22
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898367	0	31	-1.0	-54.12	291.52	2.10	-52.02
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898368	0	29	-1.0	-58.79	283.40	0.77	-58.02
CCCC(C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898369	0	31	-1.0	-54.94	297.12	2.30	-52.64
N#CC1=C(S(=O)(=O)[N-]C(=O)C2CC=CC2)SC=C1	REAL250004898370	0	27	-1.0	-54.75	272.49	2.01	-52.74
N#CC1=C(S(=O)(=O)[N-]C(=O)CC2CCC2)SC=C1	REAL250004898371	0	29	-1.0	-54.76	284.85	2.30	-52.46
CCC=CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898372	0	26	-1.0	-55.84	271.63	1.61	-54.23
CCC1(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=CS2)CC1	REAL250004898373	0	29	-1.0	-57.45	289.80	2.20	-55.25
N#CC1=C(S(=O)(=O)[N-]C(=O)CCC2CCC2)SC=C1	REAL250004898374	0	32	-1.0	-54.11	306.69	3.08	-51.03
N#CC1=C(S(=O)(=O)[N-]C(=O)C2=COCC2)SC=C1	REAL250004898375	0	25	-1.0	-56.39	264.71	0.11	-56.28
CC(C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1)C1CC1	REAL250004898376	0	29	-1.0	-55.43	286.80	2.34	-53.09
CCC1(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=CS2)CCC1	REAL250004898377	0	32	-1.0	-55.64	298.11	2.52	-53.12
CCOCCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898378	0	29	-1.0	-51.42	292.48	0.27	-51.15
CC1(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=CS2)CCC1	REAL250004898379	0	29	-1.0	-56.74	282.21	2.07	-54.67
C=CCCCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898380	0	29	-1.0	-53.59	292.76	2.34	-51.25
CCCC1(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=CS2)CC1	REAL250004898381	0	32	-1.0	-57.90	311.37	2.97	-54.93
N#CC1=C(S(=O)(=O)[N-]C(=O)C2=CCCC2)SC=C1	REAL250004898382	0	27	-1.0	-57.79	274.99	2.13	-55.66
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=CS2)=C1	REAL250004898383	0	27	-1.0	-62.94	283.76	2.14	-60.80
N#CC1=C(S(=O)(=O)[N-]C(=O)C=C2CCC2)SC=C1	REAL250004898384	0	27	-1.0	-57.43	276.13	2.24	-55.19
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898385	0	32	-1.0	-55.64	301.14	2.87	-52.77
CC=C(C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898386	0	26	-1.0	-57.42	267.38	1.61	-55.81
N#CC1=C(S(=O)(=O)[N-]C(=O)C2CC23CCC3)SC=C1	REAL250004898387	0	30	-1.0	-56.66	294.79	2.95	-53.71
CCC(=CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1)CC	REAL250004898388	0	32	-1.0	-55.27	306.72	3.04	-52.23
CC(C)C1(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=CS2)CC1	REAL250004898389	0	32	-1.0	-57.35	301.93	2.77	-54.58
CC1CC(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=CS2)C1	REAL250004898390	0	29	-1.0	-55.72	284.68	2.17	-53.55
CC1(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=CS2)CC1	REAL250004898391	0	26	-1.0	-56.13	267.17	1.70	-54.43
CSC=CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898392	0	24	-1.0	-54.63	272.61	1.15	-53.48
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898393	0	29	-1.0	-55.50	284.08	2.23	-53.27
N#CC1=C(S(=O)(=O)[N-]C(=O)CC2=CC=CO2)SC=C1	REAL250004898394	0	26	-1.0	-56.14	277.71	1.35	-54.79
CC1=C(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=CS2)CCC1	REAL250004898395	0	30	-1.0	-57.56	291.96	2.83	-54.73
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898396	0	29	-1.0	-55.49	284.07	2.23	-53.26
CC1(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=CS2)COC1	REAL250004898397	0	27	-1.0	-52.18	274.13	-0.64	-52.82
CC1CCCC1C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898398	0	32	-1.0	-56.18	296.03	2.62	-53.56
C#CCCCCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898399	0	30	-1.0	-53.74	307.23	3.08	-50.66
CC1=C(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=CS2)OC=N1	REAL250004898400	0	25	-1.0	-54.95	269.69	-2.15	-57.10
C#CCOCCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898401	0	28	-1.0	-52.47	298.27	0.82	-51.65
CC1CCC(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=CS2)C1	REAL250004898402	0	32	-1.0	-55.83	300.63	2.74	-53.09
N#CC1=C(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2)SC=C1	REAL250004898403	0	24	-1.0	-50.65	264.50	0.64	-50.01
N#CC1=C(S(=O)(=O)[N-]C(=O)C2=CCOCC2)SC=C1	REAL250004898404	0	28	-1.0	-56.77	281.66	0.43	-56.34
CC#CCCCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898405	0	30	-1.0	-56.49	307.54	3.26	-53.23
N#CC1=C(S(=O)(=O)[N-]C(=O)C2C=CCCC2)SC=C1	REAL250004898406	0	30	-1.0	-53.65	288.00	2.67	-50.98
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898407	0	26	-1.0	-51.01	275.63	-2.08	-53.09
C#CCCCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898408	0	27	-1.0	-55.38	285.73	2.30	-53.08
CC1(CC(=O)[N-]S(=O)(=O)C2=C(C#N)C=CS2)CC1	REAL250004898409	0	29	-1.0	-54.25	287.95	2.26	-51.99
CCC(C)CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898410	0	31	-1.0	-53.79	293.41	2.27	-51.52
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898411	0	26	-1.0	-54.23	266.27	1.68	-52.55
CC1=CC(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=CS2)=CO1	REAL250004898412	0	26	-1.0	-58.95	279.23	1.35	-57.60
N#CC1=C(S(=O)(=O)[N-]C(=O)CC2=NNC=C2)SC=C1	REAL250004898413	0	26	-1.0	-61.74	276.03	-0.33	-62.07
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898414	0	28	-1.0	-54.76	284.22	1.54	-53.22
N#CC1=C(S(=O)(=O)[N-]C(=O)CC2=COC=C2)SC=C1	REAL250004898415	0	26	-1.0	-55.47	277.70	1.18	-54.29
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898416	0	26	-1.0	-56.05	268.85	1.69	-54.36
N#CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=NC=N2)SC=C1	REAL250004898417	0	24	-1.0	-54.56	265.43	0.53	-54.03
N#CC1=C(S(=O)(=O)[N-]C(=O)C2(F)CCC2)SC=C1	REAL250004898418	0	26	-1.0	-51.69	267.57	1.54	-50.15
CN1N=NC=C1C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898419	0	25	-1.0	-50.40	268.54	-0.63	-51.03
N#CC1=C(S(=O)(=O)[N-]C(=O)C2=NC=CS2)SC=C1	REAL250004898420	0	22	-1.0	-55.85	261.03	-0.43	-56.28
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898421	0	29	-1.0	-46.03	289.43	1.74	-44.29
N#CC1=C(S(=O)(=O)[N-]C(=O)CCC(F)F)SC=C1	REAL250004898422	0	25	-1.0	-53.24	271.11	1.27	-51.97
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898423	0	29	-1.0	-57.76	288.37	2.30	-55.46
CC1(C)CC(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=CS2)C1	REAL250004898424	0	32	-1.0	-55.75	298.65	2.45	-53.30
N#CC1=C(S(=O)(=O)[N-]C(=O)COC(F)F)SC=C1	REAL250004898425	0	23	-1.0	-53.99	261.27	-0.03	-54.02
CN1N=CC(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=CS2)=N1	REAL250004898426	0	25	-1.0	-55.93	273.34	-1.34	-57.27
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898427	0	29	-1.0	-55.91	290.25	2.45	-53.46
N#CC1=C(S(=O)(=O)[N-]C(=O)C2CC2(F)F)SC=C1	REAL250004898428	0	23	-1.0	-53.43	260.47	1.17	-52.26
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CC(CF)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898461	0	25	-1.0	-49.38	263.30	1.02	-48.36
N#CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3COC[C@@H]32)SC=C1	REAL250004898462	0	28	-1.0	-54.87	283.13	0.40	-54.47
N#CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)SC=C1	REAL250004898463	0	30	-1.0	-53.58	288.81	2.84	-50.74
N#CC1=C(S(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)SC=C1	REAL250004898464	0	30	-1.0	-55.24	296.04	2.91	-52.33
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898465	0	25	-1.0	-53.07	271.07	0.58	-52.49
N#CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=N2)SC=C1	REAL250004898466	0	24	-1.0	-57.93	265.46	-0.37	-58.30
COCC=CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898467	0	27	-1.0	-56.79	283.88	-0.11	-56.90
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898468	0	25	-1.0	-59.27	270.31	0.44	-58.83
CN1N=NC(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=CS2)=N1	REAL250004898469	0	24	-1.0	-56.74	268.26	-1.79	-58.53
CC1=COC(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=CS2)=C1	REAL250004898470	0	26	-1.0	-57.68	278.91	1.22	-56.46
CC1=C(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=CS2)NC=N1	REAL250004898471	0	26	-1.0	-56.68	273.71	0.59	-56.09
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898472	0	32	-1.0	-52.01	298.81	2.52	-49.49
N#CC1=C(S(=O)(=O)[N-]C(=O)COC2CC2)SC=C1	REAL250004898473	0	27	-1.0	-57.43	281.89	1.36	-56.07
N#CC1=C(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)SC=C1	REAL250004898474	0	30	-1.0	-56.49	291.63	3.23	-53.26
N#CC1=C(S(=O)(=O)[N-]C(=O)C2=NC=CC=N2)SC=C1	REAL250004898475	0	24	-1.0	-64.18	266.06	-0.08	-64.26
N#CC1=C(S(=O)(=O)[N-]C(=O)CC2=CON=C2)SC=C1	REAL250004898476	0	25	-1.0	-53.86	271.95	0.62	-53.24
N#CC1=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)SC=C1	REAL250004898477	0	30	-1.0	-58.13	292.93	2.81	-55.32
CC1(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=CS2)C=CCC1	REAL250004898478	0	30	-1.0	-55.96	292.41	2.54	-53.42
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898479	0	32	-1.0	-53.19	308.50	2.83	-50.36
CC1(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=CS2)CC=CC1	REAL250004898480	0	30	-1.0	-55.41	292.10	2.53	-52.88
CC1(CCC(=O)[N-]S(=O)(=O)C2=C(C#N)C=CS2)CC1	REAL250004898481	0	32	-1.0	-54.12	306.41	2.93	-51.19
N#CC1=C(S(=O)(=O)[N-]C(=O)C2CCC2F)SC=C1	REAL250004898482	0	26	-1.0	-59.94	269.48	1.56	-58.38
N#CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)SC=C1	REAL250004898483	0	26	-1.0	-56.02	272.93	1.81	-54.21
CC(C)(CF)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898484	0	28	-1.0	-50.04	282.38	1.52	-48.52
N#CC1=C(S(=O)(=O)[N-]C(=O)C2CC=CCO2)SC=C1	REAL250004898485	0	28	-1.0	-57.79	283.02	1.50	-56.29
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004898486	0	32	-1.0	-53.97	314.41	3.01	-50.96
CC(=O)NCCS(=O)(=O)[N-]C(=O)CCC1(C)CC1	REAL250004907461	0	37	-1.0	-54.13	318.58	0.12	-54.01
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004907462	0	31	-1.0	-59.10	280.31	-1.21	-60.31
CC(=O)NCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004907463	0	35	-1.0	-57.28	319.07	0.92	-56.36
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC1=CON=C1C	REAL250004907464	0	33	-1.0	-54.36	305.28	-1.64	-56.00
COC1(CC(=O)[N-]S(=O)(=O)CCNC(C)=O)CC1	REAL250004907465	0	35	-1.0	-57.96	309.49	-1.08	-59.04
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NS1	REAL250004907466	0	30	-1.0	-52.95	294.50	-2.03	-54.98
CC(=O)NCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004907467	0	31	-1.0	-56.34	287.61	-0.99	-57.33
CC(=O)NCCS(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004907468	0	33	-1.0	-49.83	294.57	-1.29	-51.12
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CC=CCO1	REAL250004907469	0	33	-1.0	-57.86	294.91	-1.43	-59.29
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004907470	0	34	-1.0	-56.94	303.56	-0.42	-57.36
C=C(C)CCCC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907471	0	37	-1.0	-53.83	326.56	0.19	-53.64
CC(=O)NCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004907472	0	29	-1.0	-50.19	280.66	-1.37	-51.56
CC(=O)NCCS(=O)(=O)[N-]C(=O)CCC(=O)N(C)C	REAL250004907473	0	37	-1.0	-54.57	327.17	-2.31	-56.88
CC(=O)NCCS(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-]	REAL250004907474	0	32	-1.0	-56.34	299.72	-1.40	-57.74
CC(=O)NCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004907475	0	29	-1.0	-63.24	276.63	-1.54	-64.78
C=C(C)CCC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907476	0	34	-1.0	-53.51	305.04	-0.59	-54.10
CCC(C(=O)[N-]S(=O)(=O)CCNC(C)=O)C(C)C	REAL250004907477	0	39	-1.0	-52.96	319.25	0.55	-52.41
CC(=O)NCCS(=O)(=O)[N-]C(=O)CN1C=C(C#N)C=N1	REAL250004907478	0	32	-1.0	-57.13	310.33	-1.70	-58.83
CC(=O)NCCS(=O)(=O)[N-]C(=O)C=C(C)C(C)C	REAL250004907479	0	37	-1.0	-55.45	316.81	-0.08	-55.53
CC(=O)NCCS(=O)(=O)[N-]C(=O)CCC1=CON=C1	REAL250004907480	0	33	-1.0	-52.62	305.54	-1.40	-54.02
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1C2CCOCC21	REAL250004907481	0	36	-1.0	-56.49	312.95	-1.67	-58.16
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1(F)CCOC1C	REAL250004907482	0	35	-1.0	-50.90	310.02	-2.50	-53.40
CC(=O)NCCS(=O)(=O)[N-]C(=O)C(C)=C1CC1	REAL250004907483	0	32	-1.0	-57.66	294.04	-0.24	-57.90
CCC1=C(C(=O)[N-]S(=O)(=O)CCNC(C)=O)OC=N1	REAL250004907484	0	33	-1.0	-55.35	303.37	-4.27	-59.62
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=C(C)SC=N1	REAL250004907485	0	30	-1.0	-59.33	289.53	-2.62	-61.95
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1(C)CC(C)(C)C1	REAL250004907486	0	40	-1.0	-56.38	331.54	0.12	-56.26
CSC(C(=O)[N-]S(=O)(=O)CCNC(C)=O)C(C)C	REAL250004907487	0	37	-1.0	-53.12	328.21	-0.19	-53.31
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004907488	0	31	-1.0	-55.65	282.51	-1.20	-56.85
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC(C)=C1	REAL250004907489	0	36	-1.0	-55.99	324.85	-0.72	-56.71
CCC(F)C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907490	0	30	-1.0	-52.91	277.09	-1.76	-54.67
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1(C)CC(C)C1	REAL250004907491	0	37	-1.0	-55.82	311.06	-0.43	-56.25
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907492	0	35	-1.0	-64.10	313.89	-0.97	-65.07
C#CC1(C(=O)[N-]S(=O)(=O)CCNC(C)=O)CCCC1	REAL250004907493	0	36	-1.0	-56.64	317.31	0.23	-56.41
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1(C)CC(C#N)C1	REAL250004907494	0	35	-1.0	-67.69	310.68	-0.64	-68.33
CCC(CCOC)C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907495	0	40	-1.0	-54.94	338.91	-1.54	-56.48
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC1=CC=NN1C	REAL250004907496	0	34	-1.0	-55.56	309.11	-2.08	-57.64
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=C(C)OCC1	REAL250004907497	0	33	-1.0	-55.65	293.78	-1.94	-57.59
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907498	0	35	-1.0	-60.59	311.81	0.63	-59.96
CC(=O)NCCS(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004907499	0	31	-1.0	-54.09	286.80	-5.75	-59.84
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1NC(=O)CC1C	REAL250004907500	0	35	-1.0	-55.73	311.93	-4.08	-59.81
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1(C#N)CC12CCC2	REAL250004907501	0	36	-1.0	-51.84	326.76	0.37	-51.47
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CC1F	REAL250004907502	0	28	-1.0	-50.50	266.45	-1.70	-52.20
CC(=O)NCCS(=O)(=O)[N-]C(=O)CN1N=CN=N1	REAL250004907503	0	29	-1.0	-55.90	279.16	-3.41	-59.31
CC(C)=CCCC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907504	0	37	-1.0	-53.81	321.62	0.14	-53.67
CC(=O)NCCS(=O)(=O)[N-]C(=O)CCCOC(C)=O	REAL250004907505	0	36	-1.0	-55.70	327.65	-0.85	-56.55
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1(C)CCC(=O)C1	REAL250004907506	0	36	-1.0	-51.08	314.23	-1.10	-52.18
CCCC(CC)CC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907507	0	42	-1.0	-54.37	345.11	0.78	-53.59
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1C(F)(F)C12CC2	REAL250004907508	0	32	-1.0	-54.49	305.11	-0.18	-54.67
CC(=O)NCCS(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004907509	0	32	-1.0	-56.22	294.71	-0.39	-56.61
CC(=O)NCCS(=O)(=O)[N-]C(=O)C[C@H]1COC(=O)N1	REAL250004907510	0	33	-1.0	-54.87	300.83	-5.24	-60.11
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(F)=C1	REAL250004907511	0	31	-1.0	-56.70	296.80	-2.57	-59.27
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1C(C)(C)C1(F)F	REAL250004907512	0	34	-1.0	-52.68	305.90	-0.55	-53.23
CC(=O)NCCS(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004907513	0	34	-1.0	-53.19	309.00	-0.21	-53.40
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004907514	0	30	-1.0	-54.44	281.51	-5.97	-60.41
CC(=O)NCCS(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004907515	0	30	-1.0	-54.30	281.25	-5.96	-60.26
CCC(CC(=O)[N-]S(=O)(=O)CCNC(C)=O)C1CC1	REAL250004907516	0	40	-1.0	-53.41	334.82	0.78	-52.63
CC(=O)NCCS(=O)(=O)[N-]C(=O)C(C)=CC1CC1	REAL250004907517	0	35	-1.0	-57.56	310.50	0.32	-57.24
CC(=O)NCCS(=O)(=O)[N-]C(=O)CCOC1CC1	REAL250004907518	0	35	-1.0	-51.95	315.01	-1.76	-53.71
CC(=O)NCCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=N1	REAL250004907519	0	33	-1.0	-55.77	311.44	-0.79	-56.56
CC(=O)NCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@](O)(C#N)C1	REAL250004907520	0	33	-1.0	-52.62	306.90	-4.41	-57.03
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1(C)CC(F)C1	REAL250004907521	0	34	-1.0	-61.51	299.34	-0.71	-62.22
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1(C)CCC(C)C1	REAL250004907522	0	40	-1.0	-56.73	331.81	0.45	-56.28
CCSC(C)C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907523	0	34	-1.0	-56.38	312.12	-0.69	-57.07
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC1COCCO1	REAL250004907524	0	36	-1.0	-58.18	314.13	-2.68	-60.86
CCC1(C)CC(C(=O)[N-]S(=O)(=O)CCNC(C)=O)C1	REAL250004907525	0	40	-1.0	-55.78	333.35	0.44	-55.34
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC(C)C(F)F	REAL250004907526	0	33	-1.0	-51.73	298.30	-1.02	-52.75
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC=C1C	REAL250004907527	0	36	-1.0	-54.39	319.73	-0.74	-55.13
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=C(C)SN=C1	REAL250004907528	0	30	-1.0	-51.12	289.61	-1.80	-52.92
CC(=O)NCCS(=O)(=O)[N-]C(=O)C=CC1=CN=CC=N1	REAL250004907529	0	33	-1.0	-57.18	311.01	-2.43	-59.61
COC(=O)C(OC)C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907530	0	34	-1.0	-57.41	316.25	-2.03	-59.44
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=NN(CC#N)C=C1	REAL250004907531	0	32	-1.0	-71.24	311.40	-1.93	-73.17
CCN1C=NC(C(=O)[N-]S(=O)(=O)CCNC(C)=O)=N1	REAL250004907532	0	33	-1.0	-67.61	306.94	-1.04	-68.65
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC#N	REAL250004907533	0	32	-1.0	-54.77	306.57	-1.42	-56.19
CC(=O)NCCS(=O)(=O)[N-]C(=O)C(F)CC(C)C	REAL250004907534	0	36	-1.0	-52.98	314.04	-0.52	-53.50
C=C(Cl)CCC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907535	0	31	-1.0	-51.93	300.46	-0.72	-52.65
CC(=O)NCCS(=O)(=O)[N-]C(=O)C(C)CC1CCC1	REAL250004907536	0	40	-1.0	-55.09	335.76	0.77	-54.32
CC(=O)NCCS(=O)(=O)[N-]C(=O)CCCC1CCC1	REAL250004907537	0	40	-1.0	-53.94	340.07	1.06	-52.88
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004907538	0	40	0.0	-60.26	330.25	-0.26	-60.52
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004907538	1	40	0.0	-47.96	324.05	-0.09	-48.05
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907539	0	40	-1.0	-51.76	331.19	0.32	-51.44
CCC(CC(=O)[N-]S(=O)(=O)CCNC(C)=O)OC	REAL250004907540	0	37	-1.0	-56.15	317.31	-1.18	-57.33
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CC(=O)C1(C)C	REAL250004907541	0	36	-1.0	-49.21	314.39	-1.15	-50.36
CC(=O)NCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)C	REAL250004907542	0	37	-1.0	-56.14	321.51	0.19	-55.95
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=NC(C)=CC=C1C	REAL250004907543	0	36	-1.0	-60.64	319.96	-0.85	-61.49
CC(=O)NCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2	REAL250004907544	0	36	-1.0	-53.77	315.09	-2.14	-55.91
CC(=O)NCCS(=O)(=O)[N-]C(=O)C12CC(C1)CO2	REAL250004907545	0	33	-1.0	-57.20	293.26	-2.62	-59.82
CC(=O)NCCS(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004907546	0	35	-1.0	-54.58	302.85	-0.14	-54.72
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC1CC(=O)C1	REAL250004907547	0	33	-1.0	-54.75	299.79	-1.44	-56.19
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CC(C(C)C)C1	REAL250004907548	0	40	-1.0	-55.54	337.63	0.66	-54.88
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC1=CN=CN=C1	REAL250004907549	0	32	-1.0	-53.37	298.79	-1.59	-54.96
CC(=O)NCCS(=O)(=O)[N-]C(=O)C(C)(C)CC#N	REAL250004907550	0	34	-1.0	-47.66	306.30	-1.17	-48.83
CC(=O)NCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004907551	0	35	-1.0	-57.28	319.07	0.92	-56.36
CC(=O)NCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)CO2	REAL250004907552	0	36	-1.0	-57.02	314.75	-2.09	-59.11
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CC(C)(F)C1	REAL250004907553	0	34	-1.0	-55.61	301.83	-0.64	-56.25
CCSCC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907554	0	31	-1.0	-55.27	293.67	-1.26	-56.53
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CCC(C)O1	REAL250004907555	0	35	-1.0	-59.25	306.53	-1.33	-60.58
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)CCNC(C)=O)=C1	REAL250004907556	0	33	-1.0	-60.73	314.03	1.01	-59.72
CC(=O)NCCS(=O)(=O)[N-]C(=O)C12CCC(CO1)C2	REAL250004907557	0	36	-1.0	-57.92	309.48	-2.05	-59.97
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CC2(CC2F)C1	REAL250004907558	0	35	-1.0	-55.29	314.59	0.15	-55.14
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1(C#N)CC1(C)C	REAL250004907559	0	35	-1.0	-50.63	314.74	-0.43	-51.06
CC(=O)NCCS(=O)(=O)[N-]C(=O)C[C@@H]1CC=CCC1	REAL250004907560	0	38	-1.0	-54.50	320.68	0.58	-53.92
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CC=C(C)CC1	REAL250004907561	0	38	-1.0	-54.82	324.00	0.47	-54.35
CC[C@H](CC(=O)[N-]S(=O)(=O)CCNC(C)=O)C(C)C	REAL250004907562	0	42	-1.0	-54.00	337.20	0.40	-53.60
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004907563	0	35	-1.0	-55.38	302.74	0.10	-55.28
CC(=O)NCCS(=O)(=O)[N-]C(=O)C=CC1CCCO1	REAL250004907564	0	36	-1.0	-57.84	319.00	-1.70	-59.54
CCC=CC=CC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907565	0	35	-1.0	-56.23	318.97	0.23	-56.00
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004907566	0	35	-1.0	-54.60	304.88	-0.06	-54.66
CC(=O)NCCS(=O)(=O)[N-]C(=O)CCCCCF	REAL250004907567	0	36	-1.0	-54.77	319.92	-0.11	-54.88
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CC(=O)CO1	REAL250004907568	0	31	-1.0	-55.89	287.71	-3.04	-58.93
CC(=O)NCCS(=O)(=O)[N-]C(=O)CN1N=NN=C1C	REAL250004907569	0	32	-1.0	-56.90	300.03	-3.17	-60.07
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC1=CN=NN1C	REAL250004907570	0	33	-1.0	-55.97	303.53	-3.28	-59.25
CC(=O)NCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004907571	0	32	-1.0	-58.89	294.40	-0.49	-59.38
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=NC=C(F)C=N1	REAL250004907572	0	29	-1.0	-57.42	284.68	-2.82	-60.24
CC(=O)NCCS(=O)(=O)[N-]C(=O)CN1N=NC(C)=N1	REAL250004907573	0	32	-1.0	-57.19	301.44	-3.55	-60.74
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC1CC2CC2C1	REAL250004907574	0	38	-1.0	-54.97	320.73	0.71	-54.26
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CCCOC1	REAL250004907575	0	33	-1.0	-56.22	293.82	-2.38	-58.60
C=CC1(C(=O)[N-]S(=O)(=O)CCNC(C)=O)CCC1	REAL250004907576	0	35	-1.0	-56.94	304.19	0.00	-56.94
CC(=O)NCCS(=O)(=O)[N-]C(=O)C12CCC(C1)OC2	REAL250004907577	0	36	-1.0	-54.41	309.17	-2.17	-56.58
CC(=O)NCCS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H](C)C2	REAL250004907578	0	35	-1.0	-57.18	307.47	0.03	-57.15
CC(=O)NCCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1	REAL250004907579	0	34	-1.0	-55.19	314.12	-0.82	-56.01
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1COC(=O)O1	REAL250004907580	0	29	-1.0	-56.31	277.75	-2.27	-58.58
CC(=O)NCCS(=O)(=O)[N-]C(=O)C(C)C1CCOC1	REAL250004907581	0	38	-1.0	-52.32	321.43	-1.96	-54.28
CO[C@H](C)C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907582	0	31	-1.0	-57.01	282.08	-2.62	-59.63
CC(=O)NCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004907583	0	35	-1.0	-56.37	298.41	-0.18	-56.55
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=N1	REAL250004907584	0	33	-1.0	-61.40	304.09	-1.40	-62.80
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC1OCCC1C	REAL250004907585	0	38	-1.0	-59.06	325.76	-1.03	-60.09
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(C)=C1	REAL250004907586	0	34	-1.0	-65.06	309.66	-2.03	-67.09
CCCOCCCC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907587	0	40	-1.0	-55.46	347.65	-0.97	-56.43
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CCNC(C)=O)C[C@@H]12	REAL250004907588	0	36	-1.0	-61.28	321.50	-1.61	-62.89
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC1(C)CCCO1	REAL250004907589	0	38	-1.0	-54.75	316.38	-1.02	-55.77
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC1CC2(CC2)C1	REAL250004907590	0	38	-1.0	-54.73	329.11	0.88	-53.85
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907591	0	42	-1.0	-54.88	344.68	0.64	-54.24
CC(=O)NCCS(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004907592	0	28	-1.0	-53.15	272.36	-1.64	-54.79
CC(=O)NCCS(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004907593	0	28	-1.0	-53.25	272.64	-1.64	-54.89
CC(=O)NCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](C)C2	REAL250004907594	0	35	-1.0	-57.77	308.78	0.07	-57.70
CC(=O)NCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1	REAL250004907595	0	31	-1.0	-61.94	287.18	-1.42	-63.36
CC(=O)NCCS(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004907596	0	34	-1.0	-53.40	301.27	-0.51	-53.91
CC(=O)NCCS(=O)(=O)[N-]C(=O)C(F)C1CCOC1	REAL250004907597	0	35	-1.0	-51.18	306.07	-2.53	-53.71
CC(=O)NCCS(=O)(=O)[N-]C(=O)C12CC(C1)OC2	REAL250004907598	0	33	-1.0	-53.58	293.33	-2.78	-56.36
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1[C@H](C)[C@@H]1C	REAL250004907599	0	34	-1.0	-54.86	291.88	-0.46	-55.32
CC(=O)NCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)(F)F	REAL250004907600	0	34	-1.0	-53.72	312.83	-0.24	-53.96
CC(=O)NCCS(=O)(=O)[N-]C(=O)[C@H]1CCO[C@H]1C	REAL250004907601	0	35	-1.0	-57.27	301.64	-2.66	-59.93
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCC2=C1	REAL250004907602	0	35	-1.0	-61.15	314.31	1.17	-59.98
CC(=O)NCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004907603	0	31	-1.0	-53.65	286.66	-0.88	-54.53
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1(C#N)CC(=O)C1	REAL250004907604	0	31	-1.0	-46.94	297.96	-2.04	-48.98
CC(=O)NCCS(=O)(=O)[N-]C(=O)CCC(C)(C)C#N	REAL250004907605	0	37	-1.0	-55.94	324.85	-0.50	-56.44
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC1CCC(=O)C1	REAL250004907606	0	36	-1.0	-57.67	315.72	-0.88	-58.55
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1(C)C=CCCC1	REAL250004907607	0	38	-1.0	-56.14	319.07	0.28	-55.86
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1	REAL250004907608	0	38	-1.0	-56.71	319.88	0.73	-55.98
CC(=O)NCCS(=O)(=O)[N-]C(=O)CCC(C)(C)F	REAL250004907609	0	36	-1.0	-53.49	314.65	-0.49	-53.98
CC(=O)NCCS(=O)(=O)[N-]C(=O)CN1C=NC=N1	REAL250004907610	0	30	-1.0	-59.73	283.81	-0.71	-60.44
COCC(C)(O)CC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907611	0	38	-1.0	-51.18	326.26	-3.84	-55.02
CC(=O)NCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004907612	0	40	0.0	-62.73	334.45	-0.13	-62.86
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1(C#N)CC2CC2C1	REAL250004907613	0	36	-1.0	-50.70	322.24	0.11	-50.59
C#CCOCC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907614	0	30	-1.0	-58.75	289.50	-1.83	-60.58
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907615	0	30	-1.0	-57.02	282.50	-0.67	-57.69
CC(=O)NCCS(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004907616	0	29	-1.0	-53.96	273.79	-5.85	-59.81
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=COC(Cl)=C1	REAL250004907617	0	28	-1.0	-54.13	286.57	-1.66	-55.79
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1C2C3CC1CC32	REAL250004907618	0	36	-1.0	-57.26	306.41	0.36	-56.90
CC(=O)NCCS(=O)(=O)[N-]C(=O)C=CC1CCC1	REAL250004907619	0	35	-1.0	-56.11	310.84	0.15	-55.96
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CN(C)C(C)=C1	REAL250004907620	0	35	-1.0	-66.16	315.13	-0.18	-66.34
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)O1	REAL250004907621	0	30	-1.0	-55.45	285.60	-4.82	-60.27
O=C([N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1)C1CC1	REAL250004907622	0	33	-1.0	-49.96	295.95	2.60	-47.36
CC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL250004907623	0	38	-1.0	-48.07	323.66	3.19	-44.88
O=C([N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1)C1CCC1	REAL250004907624	0	36	-1.0	-49.81	312.16	3.10	-46.71
CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL250004907625	0	36	-1.0	-50.66	320.01	2.16	-48.50
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL250004907626	0	36	-1.0	-50.59	315.14	3.12	-47.47
CC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL250004907627	0	36	-1.0	-50.46	317.32	3.27	-47.19
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL250004907628	0	38	-1.0	-49.08	324.11	3.12	-45.96
CC(=O)[N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL250004907629	0	29	-1.0	-47.56	265.12	1.00	-46.56
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL250004907630	0	38	-1.0	-49.39	325.87	3.01	-46.38
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL250004907631	0	35	-1.0	-48.54	305.99	2.48	-46.06
CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL250004907632	0	38	-1.0	-48.30	328.43	3.36	-44.94
CCCC(=O)[N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL250004907633	0	35	-1.0	-48.23	306.94	2.58	-45.65
O=C(CC1CC1)[N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL250004907634	0	36	-1.0	-48.84	316.38	3.36	-45.48
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL250004907635	0	36	-1.0	-51.00	318.38	1.90	-49.10
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL250004907636	0	36	-1.0	-51.00	318.38	1.90	-49.10
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL250004907637	0	36	-1.0	-47.90	319.75	3.14	-44.76
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL250004907638	0	36	-1.0	-50.58	320.11	3.19	-47.39
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL250004907639	0	36	-1.0	-51.70	315.87	3.19	-48.51
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(OC3CC3)C=C2)CC1	REAL250004907640	0	36	-1.0	-50.45	315.65	3.27	-47.18
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL250004907641	0	36	-1.0	-50.50	317.34	3.27	-47.23
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL250004907642	0	36	-1.0	-50.50	317.33	3.27	-47.23
CCC(=O)[N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL250004907643	0	32	-1.0	-47.96	285.44	1.82	-46.14
O=C([N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1)C1(F)CC1	REAL250004907644	0	33	-1.0	-48.29	302.62	2.65	-45.64
O=C([N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1)C1CC1F	REAL250004907645	0	33	-1.0	-45.50	302.75	2.70	-42.80
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL250004907646	0	36	-1.0	-50.50	317.34	3.27	-47.23
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL250004907647	0	36	-1.0	-50.97	318.37	1.90	-49.07
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CCOCC2)=C1	REAL250004907648	0	32	-1.0	-51.22	294.87	-0.50	-51.72
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2)=C1	REAL250004907649	0	27	-1.0	-52.00	274.25	-0.01	-52.01
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=CC=CO2)=C1	REAL250004907650	0	25	-1.0	-54.64	261.70	-0.34	-54.98
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CC2)=C1	REAL250004907651	0	25	-1.0	-51.69	252.16	0.15	-51.54
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2)=C1	REAL250004907652	0	28	-1.0	-55.01	279.27	1.77	-53.24
CC(C)CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907653	0	30	-1.0	-49.99	280.62	0.68	-49.31
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CCCCC2)=C1	REAL250004907654	0	34	-1.0	-51.45	303.81	1.92	-49.53
CCCCCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907655	0	33	-1.0	-50.22	306.89	1.64	-48.58
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=CSC=C2)=C1	REAL250004907656	0	25	-1.0	-54.18	271.21	0.56	-53.62
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)C=CO1	REAL250004907657	0	28	-1.0	-53.76	280.01	0.46	-53.30
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC2C=CCC2)=C1	REAL250004907658	0	32	-1.0	-52.05	297.00	1.91	-50.14
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=COC=C2)=C1	REAL250004907659	0	25	-1.0	-55.03	262.78	-0.40	-55.43
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CCC2)=C1	REAL250004907660	0	28	-1.0	-51.55	268.34	0.66	-50.89
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CCCC2)=C1	REAL250004907661	0	31	-1.0	-51.28	286.00	1.26	-50.02
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=CC=CS2)=C1	REAL250004907662	0	25	-1.0	-53.19	270.47	0.69	-52.50
CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907663	0	33	-1.0	-48.87	295.63	1.19	-47.68
CCOCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907664	0	28	-1.0	-52.79	277.00	-0.35	-53.14
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907665	0	28	-1.0	-52.56	271.73	0.62	-51.94
CC(C)CCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907666	0	33	-1.0	-50.46	302.96	1.37	-49.09
CN1C=C(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)C=N1	REAL250004907667	0	28	-1.0	-53.72	284.45	-0.62	-54.34
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CC=CCC2)=C1	REAL250004907668	0	32	-1.0	-50.93	295.69	1.80	-49.13
N#CCSCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907669	0	26	-1.0	-53.36	286.31	0.37	-52.99
CN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907670	0	29	-1.0	-55.54	284.11	1.55	-53.99
COC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907671	0	29	-1.0	-46.61	291.89	-3.59	-50.20
CSC(C)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907672	0	28	-1.0	-52.43	283.90	0.31	-52.12
CCSCCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907673	0	31	-1.0	-48.31	308.59	1.44	-46.87
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2COCCO2)=C1	REAL250004907674	0	30	-1.0	-51.94	287.53	-1.30	-53.24
COCCCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907675	0	31	-1.0	-51.95	297.56	-0.85	-52.80
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907676	0	31	-1.0	-53.45	297.18	0.36	-53.09
CCOCCCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907677	0	34	-1.0	-51.86	319.42	0.12	-51.74
CC(C)OCCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907678	0	34	-1.0	-48.77	318.18	0.10	-48.67
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907679	0	29	-1.0	-59.49	284.63	0.23	-59.26
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)COCC2CC2)=C1	REAL250004907680	0	32	-1.0	-53.06	307.88	1.30	-51.76
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC2CCCC2)=C1	REAL250004907681	0	34	-1.0	-50.85	305.50	2.03	-48.82
CC1CC1C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907682	0	28	-1.0	-52.23	273.51	0.83	-51.40
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907683	0	33	-1.0	-49.97	296.92	1.88	-48.09
CCCCCCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907684	0	36	-1.0	-50.08	328.38	2.42	-47.66
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907685	0	31	-1.0	-57.61	303.18	-2.36	-59.97
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC2CCCO2)=C1	REAL250004907686	0	32	-1.0	-56.10	297.74	0.44	-55.66
CCOC1CC1C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907687	0	32	-1.0	-50.06	307.70	0.06	-50.00
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907688	0	31	-1.0	-49.00	301.63	-2.18	-51.18
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)O1	REAL250004907689	0	28	-1.0	-55.18	283.56	0.49	-54.69
C=CCSCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907690	0	29	-1.0	-51.32	299.77	1.19	-50.13
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)OC=C1	REAL250004907691	0	28	-1.0	-54.99	279.55	0.35	-54.64
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907692	0	31	-1.0	-58.61	300.27	-0.61	-59.22
CC(C)SCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907693	0	31	-1.0	-51.83	305.20	1.26	-50.57
CSCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907694	0	25	-1.0	-51.35	265.46	-0.26	-51.61
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907695	0	30	-1.0	-50.88	281.06	0.61	-50.27
CSCCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907696	0	28	-1.0	-48.02	287.12	0.55	-47.47
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907697	0	30	-1.0	-51.18	282.87	0.51	-50.67
CC(C)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907698	0	27	-1.0	-50.45	262.93	-0.02	-50.47
CCCCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907699	0	30	-1.0	-50.32	285.39	0.86	-49.46
CCCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907700	0	27	-1.0	-50.30	263.90	0.08	-50.22
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC2CC2)=C1	REAL250004907701	0	28	-1.0	-50.63	272.57	0.91	-49.72
CCCSCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907702	0	31	-1.0	-51.30	308.42	1.43	-49.87
CC(=CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1)C1CC1	REAL250004907703	0	32	-1.0	-52.21	299.22	2.12	-50.09
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C=C2CCCC2)=C1	REAL250004907704	0	32	-1.0	-53.80	297.08	1.99	-51.81
COC(C)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907705	0	28	-1.0	-53.16	275.33	-0.60	-53.76
CCOC(CC)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907706	0	34	-1.0	-53.88	313.66	1.01	-52.87
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907707	0	34	-1.0	-52.11	314.92	2.16	-49.95
COC(C)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907708	0	28	-1.0	-53.16	275.33	-0.60	-53.76
CC(CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1)C1CC1	REAL250004907709	0	34	-1.0	-49.79	309.51	2.20	-47.59
CC(C)OCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907710	0	31	-1.0	-53.14	297.25	0.39	-52.75
C=CCCOCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907711	0	32	-1.0	-52.42	311.31	1.01	-51.41
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CNC(=O)C2)=C1	REAL250004907712	0	29	-1.0	-47.44	282.17	-3.05	-50.49
CCCOCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907713	0	31	-1.0	-52.72	298.47	0.46	-52.26
COCCCCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907714	0	34	-1.0	-49.83	319.06	-0.07	-49.90
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907715	0	31	-1.0	-53.34	292.01	0.08	-53.26
CN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907716	0	28	-1.0	-49.51	278.22	-0.08	-49.59
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907717	0	33	-1.0	-52.00	297.06	0.99	-51.01
COC(C)CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907718	0	31	-1.0	-52.24	295.23	-0.07	-52.31
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907719	0	36	-1.0	-50.02	320.35	2.10	-47.92
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CCCOC2)=C1	REAL250004907720	0	32	-1.0	-49.26	294.82	-0.48	-49.74
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=CSC=N2)=C1	REAL250004907721	0	24	-1.0	-56.85	264.99	-1.43	-58.28
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907722	0	31	-1.0	-53.49	293.40	1.50	-51.99
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)N=CO1	REAL250004907723	0	27	-1.0	-55.79	276.09	-2.97	-58.76
CC1(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)CCCC1	REAL250004907724	0	34	-1.0	-52.71	304.78	1.71	-51.00
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=COC=N2)=C1	REAL250004907725	0	24	-1.0	-55.58	256.52	-3.82	-59.40
COCC(C)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907726	0	31	-1.0	-48.64	295.77	-0.93	-49.57
C=CCOCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907727	0	29	-1.0	-52.84	289.90	0.22	-52.62
CCCCOCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907728	0	34	-1.0	-52.54	319.96	1.24	-51.30
CSCC(C)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907729	0	31	-1.0	-48.52	305.53	1.11	-47.41
C=CCCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907730	0	28	-1.0	-49.88	276.71	0.64	-49.24
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)CCC2CC2)=C1	REAL250004907731	0	31	-1.0	-50.06	294.74	1.70	-48.36
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907732	0	33	-1.0	-50.34	296.96	1.17	-49.17
CC(C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1)C(C)(C)C	REAL250004907733	0	36	-1.0	-49.50	308.90	1.53	-47.97
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907734	0	31	-1.0	-54.32	288.85	-0.16	-54.48
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907735	0	33	-1.0	-51.13	302.56	1.37	-49.76
CC(C)(C)CCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907736	0	36	-1.0	-50.62	319.13	1.76	-48.86
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CC=CC2)=C1	REAL250004907737	0	29	-1.0	-50.73	277.13	1.16	-49.57
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC2CCOC2)=C1	REAL250004907738	0	32	-1.0	-50.34	295.85	-0.58	-50.92
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC2CCC2)=C1	REAL250004907739	0	31	-1.0	-50.84	289.53	1.44	-49.40
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907740	0	36	-1.0	-48.98	309.83	1.68	-47.30
CCC=CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907741	0	28	-1.0	-52.47	277.07	0.69	-51.78
CCC1(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)CC1	REAL250004907742	0	31	-1.0	-53.31	294.41	1.33	-51.98
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)CCC2CCC2)=C1	REAL250004907743	0	34	-1.0	-50.31	311.36	2.22	-48.09
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=COCC2)=C1	REAL250004907744	0	27	-1.0	-52.62	269.39	-0.76	-53.38
CC(C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1)C1CC1	REAL250004907745	0	31	-1.0	-51.22	291.48	1.47	-49.75
CCC1(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)CCC1	REAL250004907746	0	34	-1.0	-53.63	306.15	1.61	-52.02
CCOCCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907747	0	31	-1.0	-48.44	297.91	-0.65	-49.09
CC1(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)CCC1	REAL250004907748	0	31	-1.0	-52.62	287.77	1.12	-51.50
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907749	0	31	-1.0	-50.29	298.20	1.42	-48.87
CCCC1(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)CC1	REAL250004907750	0	34	-1.0	-53.92	316.82	2.05	-51.87
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=CCCC2)=C1	REAL250004907751	0	29	-1.0	-54.14	279.68	1.26	-52.88
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)=C1	REAL250004907752	0	29	-1.0	-59.68	289.21	1.21	-58.47
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C=C2CCC2)=C1	REAL250004907753	0	29	-1.0	-53.91	280.81	1.37	-52.54
CC1(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)CCCO1	REAL250004907754	0	32	-1.0	-53.91	296.33	-0.46	-54.37
CCC1(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)COC1	REAL250004907755	0	32	-1.0	-52.63	296.86	-0.72	-53.35
COCC(C)CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907756	0	34	-1.0	-51.16	313.56	-0.21	-51.37
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907757	0	34	-1.0	-51.75	305.83	2.01	-49.74
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907758	0	28	-1.0	-53.67	272.85	0.67	-53.00
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CC23CCC3)=C1	REAL250004907759	0	32	-1.0	-52.77	299.47	2.09	-50.68
CCC(CC)CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907760	0	36	-1.0	-50.70	316.92	1.94	-48.76
CCC(=CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1)CC	REAL250004907761	0	34	-1.0	-51.81	312.19	2.10	-49.71
CC(C)C1(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)CC1	REAL250004907762	0	34	-1.0	-53.32	306.63	1.89	-51.43
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CCSC2)=C1	REAL250004907763	0	29	-1.0	-47.02	286.43	0.95	-46.07
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)C1	REAL250004907764	0	31	-1.0	-51.39	288.09	1.26	-50.13
CC1(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)CC1	REAL250004907765	0	28	-1.0	-52.22	271.87	0.82	-51.40
CSC=CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907766	0	26	-1.0	-51.36	278.05	0.22	-51.14
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907767	0	31	-1.0	-51.56	288.77	1.37	-50.19
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907768	0	34	-1.0	-49.09	314.42	-0.29	-49.38
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC2=CC=CO2)=C1	REAL250004907769	0	28	-1.0	-52.48	282.41	0.49	-51.99
CSC(C)CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907770	0	31	-1.0	-52.60	302.98	1.12	-51.48
CCC(SC)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907771	0	31	-1.0	-48.93	304.28	1.17	-47.76
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CCCCO2)=C1	REAL250004907772	0	32	-1.0	-54.58	296.65	0.71	-53.87
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)CCC1	REAL250004907773	0	32	-1.0	-54.27	297.93	1.97	-52.30
CCC(C)OCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907774	0	34	-1.0	-53.47	318.01	1.20	-52.27
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907775	0	31	-1.0	-51.55	288.76	1.37	-50.18
CC1(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)COC1	REAL250004907776	0	29	-1.0	-48.01	278.82	-1.52	-49.53
CC1CCCC1C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907777	0	34	-1.0	-51.94	300.72	1.75	-50.19
CC(C)(C)OCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907778	0	34	-1.0	-53.69	311.28	0.79	-52.90
C#CCCCCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907779	0	32	-1.0	-50.24	312.67	2.16	-48.08
COCC1(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)CC1	REAL250004907780	0	32	-1.0	-55.22	302.70	0.59	-54.63
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)OC=N1	REAL250004907781	0	27	-1.0	-51.90	274.39	-3.02	-54.92
C#CCOCCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907782	0	30	-1.0	-49.23	303.70	-0.10	-49.33
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)C1	REAL250004907783	0	34	-1.0	-51.68	305.30	1.88	-49.80
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2)=C1	REAL250004907784	0	26	-1.0	-47.03	269.17	-0.22	-47.25
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907785	0	36	-1.0	-52.80	312.99	1.47	-51.33
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=CCOCC2)=C1	REAL250004907786	0	30	-1.0	-52.82	286.34	-0.43	-53.25
CC#CCCCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907787	0	32	-1.0	-52.77	313.01	2.33	-50.44
CC1(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)CCOC1	REAL250004907788	0	32	-1.0	-48.74	295.19	-0.85	-49.59
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2C=CCCC2)=C1	REAL250004907789	0	32	-1.0	-51.76	296.03	1.76	-50.00
COC1(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)CCC1	REAL250004907790	0	32	-1.0	-51.59	297.81	-0.61	-52.20
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907791	0	28	-1.0	-48.36	281.07	-3.01	-51.37
COC(C)CCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907792	0	34	-1.0	-51.64	317.11	-0.08	-51.72
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907793	0	36	-1.0	-50.93	315.14	1.80	-49.13
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907794	0	29	-1.0	-51.54	291.18	1.38	-50.16
CC1(CC(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)CC1	REAL250004907795	0	31	-1.0	-50.17	292.85	1.38	-48.79
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907796	0	33	-1.0	-50.16	298.85	1.35	-48.81
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907797	0	28	-1.0	-52.30	273.55	0.82	-51.48
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)=CO1	REAL250004907798	0	28	-1.0	-55.00	284.69	0.42	-54.58
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC2=NNC=C2)=C1	REAL250004907799	0	28	-1.0	-57.91	280.72	-1.19	-59.10
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)CO1	REAL250004907800	0	32	-1.0	-48.51	296.57	-0.55	-49.06
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907801	0	30	-1.0	-48.51	284.87	0.71	-47.80
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC2=COC=C2)=C1	REAL250004907802	0	28	-1.0	-51.95	282.38	0.32	-51.63
COC(C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1)C(C)C	REAL250004907803	0	34	-1.0	-52.79	309.29	1.19	-51.60
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2(F)CCCC2)=C1	REAL250004907804	0	31	-1.0	-50.77	291.53	1.21	-49.56
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907805	0	28	-1.0	-52.30	273.54	0.82	-51.48
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907806	0	32	-1.0	-59.48	308.59	0.77	-58.71
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=CC=NC=N2)=C1	REAL250004907807	0	26	-1.0	-52.11	270.12	-0.33	-52.44
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CCC(F)C2)=C1	REAL250004907808	0	31	-1.0	-50.69	291.82	1.33	-49.36
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2(F)CCC2)=C1	REAL250004907809	0	28	-1.0	-50.37	275.60	0.63	-49.74
CCCCC(C)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907810	0	36	-1.0	-51.04	324.06	2.15	-48.89
CN1N=NC=C1C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907811	0	27	-1.0	-45.66	273.22	-1.49	-47.15
COC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907812	0	34	-1.0	-53.41	304.92	0.59	-52.82
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=NC=CS2)=C1	REAL250004907813	0	24	-1.0	-53.15	265.71	-1.30	-54.45
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907814	0	31	-1.0	-42.73	294.87	0.82	-41.91
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907815	0	34	-1.0	-54.96	307.37	0.51	-54.45
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)CCC(F)F)=C1	REAL250004907816	0	27	-1.0	-49.44	276.55	0.35	-49.09
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907817	0	31	-1.0	-53.83	293.80	1.39	-52.44
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC2OCCO2)=C1	REAL250004907818	0	30	-1.0	-52.95	288.77	-1.12	-54.07
COC(C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1)C1CC1	REAL250004907819	0	32	-1.0	-52.16	303.92	1.21	-50.95
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C[C@H]2CCOC2)=C1	REAL250004907820	0	32	-1.0	-50.34	295.88	-0.58	-50.92
CSC1(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)CC1	REAL250004907821	0	29	-1.0	-50.60	296.81	1.27	-49.33
CCC(C)CCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907822	0	36	-1.0	-50.44	321.19	2.03	-48.41
CC1(C)CC(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)C1	REAL250004907823	0	34	-1.0	-51.58	303.32	1.59	-49.99
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)COC(F)F)=C1	REAL250004907824	0	25	-1.0	-50.85	266.71	-0.95	-51.80
CN1N=CC(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)=N1	REAL250004907825	0	27	-1.0	-53.09	278.02	-2.20	-55.29
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907826	0	31	-1.0	-52.26	294.93	1.59	-50.67
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CC2(F)F)=C1	REAL250004907827	0	25	-1.0	-50.01	265.16	0.31	-49.70
CC(C)CCCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907828	0	36	-1.0	-50.40	324.46	2.15	-48.25
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=NSC=C2)=C1	REAL250004907829	0	24	-1.0	-55.19	264.26	-0.90	-56.09
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907830	0	30	-1.0	-55.37	302.97	0.91	-54.46
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907831	0	31	-1.0	-52.22	293.41	1.39	-50.83
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907832	0	31	-1.0	-50.89	291.59	0.90	-49.99
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)CSC2CC2)=C1	REAL250004907833	0	29	-1.0	-51.19	296.74	1.52	-49.67
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)=C1	REAL250004907834	0	32	-1.0	-52.47	305.83	2.39	-50.08
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907835	0	34	-1.0	-51.61	311.99	1.60	-50.01
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907836	0	31	-1.0	-51.50	289.44	1.60	-49.90
N#CCCCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250004907837	0	28	-1.0	-53.79	284.75	0.59	-53.20
CC1=C(C(N)=O)C=CC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004913461	0	36	0.0	-20.56	292.46	0.80	-19.76
CC1CC(CC(=O)N2CCC(C)S2(=O)=O)C(C)O1	REAL250004913462	0	39	0.0	-12.64	308.55	2.79	-9.85
CC1CCN(C(=O)C2=COC(Cl)=C2)S1(=O)=O	REAL250004913463	0	26	0.0	-14.42	239.65	1.98	-12.44
CC1CCN(C(=O)C2=C3C=CC=CC3=NS2)S1(=O)=O	REAL250004913464	0	31	0.0	-17.31	269.91	3.66	-13.65
CC1=C(C(=O)N2CCC(C)S2(=O)=O)SC(F)=C1	REAL250004913465	0	29	0.0	-13.11	254.07	3.56	-9.55
CC1CCN(C(=O)[C@@H]2[C@H](C(F)F)C2(C)C)S1(=O)=O	REAL250004913466	0	35	0.0	-13.96	279.79	3.73	-10.23
CC1CCN(C(=O)C2=C3N=NN(C)C3=CC=C2)S1(=O)=O	REAL250004913467	0	34	0.0	-26.28	289.53	1.99	-24.29
CC1CCN(C(=O)C2=CC(C3CC3)=CC=N2)S1(=O)=O	REAL250004913468	0	35	0.0	-16.40	289.01	4.91	-11.49
COC1=NC=C(C(=O)N2CCC(C)S2(=O)=O)C(C)=N1	REAL250004913469	0	34	0.0	-16.24	286.48	-1.37	-17.61
CC(CC1=CC=NC=C1)C(=O)N1CCC(C)S1(=O)=O	REAL250004913470	0	37	0.0	-14.16	302.14	3.66	-10.50
CC1CCN(C(=O)C2C3C4CC2CC43)S1(=O)=O	REAL250004913471	0	34	0.0	-12.76	266.99	4.19	-8.57
CC1CCN(C(=O)C2CC(N3C=CN=C3)C2)S1(=O)=O	REAL250004913472	0	36	0.0	-15.94	293.96	4.55	-11.39
CC1CCN(C(=O)C2CCCN3C=NN=C23)S1(=O)=O	REAL250004913473	0	35	0.0	-24.29	284.23	4.05	-20.24
CC1=CC(C(=O)N2CCC(C)S2(=O)=O)=CN1C	REAL250004913474	0	33	0.0	-18.87	268.64	3.50	-15.37
CCC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C(F)=C1	REAL250004913475	0	35	0.0	-16.44	294.82	4.90	-11.54
CCOC1=C(C(=O)N2CCC(C)S2(=O)=O)C=CS1	REAL250004913476	0	33	0.0	-17.79	289.23	2.78	-15.01
CC1CCN(C(=O)CSCC[NH+](C)C)S1(=O)=O	REAL250004913477	0	38	1.0	-43.76	314.08	3.88	-39.88
CC[N@@H+]1CCCC(C(=O)N2CCC(C)S2(=O)=O)C1	REAL250004913478	0	41	1.0	-55.15	310.90	3.98	-51.17
CC[N@H+]1CCCC(C(=O)N2CCC(C)S2(=O)=O)C1	REAL250004913478	1	41	1.0	-36.05	308.60	4.12	-31.93
CC1CCN(C(=O)[C@@H]2C[C@H]2C2=CC=CC=C2)S1(=O)=O	REAL250004913479	0	36	0.0	-14.27	299.19	5.50	-8.77
CCC(=CC1=CC=CC=C1)C(=O)N1CCC(C)S1(=O)=O	REAL250004913480	0	39	0.0	-14.29	316.62	5.71	-8.58
CCC[N@@H+]1CCCC(C(=O)N2CCC(C)S2(=O)=O)C1	REAL250004913481	0	44	1.0	-47.31	321.98	4.73	-42.58
CCC[N@H+]1CCCC(C(=O)N2CCC(C)S2(=O)=O)C1	REAL250004913481	1	44	1.0	-56.36	331.92	4.70	-51.66
CC1CCN(C(=O)[C@H]2C[C@H](N3C=NN=C3)C2)S1(=O)=O	REAL250004913482	0	35	0.0	-17.77	288.32	5.23	-12.54
CCC(=O)[N-]C1=NN=C(S(=O)(=O)[N-]C(C)=O)S1	REAL250004913483	0	25	-2.0	-99.49	261.95	-4.10	-103.59
CCC(=O)NC1=NN=C(S(=O)(=O)[N-]C(C)=O)S1	REAL250004913483	1	26	-1.0	-55.55	265.16	-2.96	-58.51
CCC(=O)[N-]C1=NN=C(S(=O)(=O)[N-]C(=O)CC)S1	REAL250004913484	0	28	-2.0	-100.19	282.26	-3.28	-103.47
CCC(=O)[N-]S(=O)(=O)C1=NN=C(NC(=O)CC)S1	REAL250004913484	1	29	-1.0	-55.74	285.45	-2.15	-57.89
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCOCC1	REAL250004913485	0	32	-1.0	-60.62	291.93	-0.60	-61.22
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004913486	0	27	-1.0	-60.89	269.93	-0.02	-60.91
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004913487	0	25	-1.0	-63.77	257.40	-0.33	-64.10
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC1	REAL250004913488	0	25	-1.0	-60.29	247.85	0.17	-60.12
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004913489	0	28	-1.0	-64.86	276.34	1.66	-63.20
CC(C)CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913490	0	30	-1.0	-59.05	276.92	0.64	-58.41
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCCCC1	REAL250004913491	0	34	-1.0	-60.44	299.49	1.92	-58.52
CCCCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913492	0	33	-1.0	-59.35	303.19	1.60	-57.75
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CSC=C1	REAL250004913493	0	25	-1.0	-63.67	267.51	0.51	-63.16
CC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)C=CO1	REAL250004913494	0	28	-1.0	-62.78	275.74	0.47	-62.31
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004913495	0	32	-1.0	-60.96	292.71	1.92	-59.04
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004913496	0	25	-1.0	-64.38	259.07	-0.45	-64.83
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCC1	REAL250004913497	0	28	-1.0	-60.33	264.03	0.66	-59.67
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004913498	0	31	-1.0	-60.19	280.41	1.26	-58.93
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=CS1	REAL250004913499	0	25	-1.0	-62.87	267.52	0.59	-62.28
CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913500	0	33	-1.0	-57.90	291.89	1.16	-56.74
CCOCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913501	0	28	-1.0	-61.91	273.28	-0.39	-62.30
CC(C)=CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913502	0	28	-1.0	-61.89	268.02	0.58	-61.31
CC(C)CCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913503	0	33	-1.0	-59.53	299.26	1.33	-58.20
CN1C=C(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)C=N1	REAL250004913504	0	28	-1.0	-62.75	280.75	-0.66	-63.41
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004913505	0	32	-1.0	-59.66	291.33	1.81	-57.85
N#CCSCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913506	0	26	-1.0	-62.16	282.61	0.33	-61.83
CN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913507	0	29	-1.0	-64.38	279.02	1.61	-62.77
COC(=O)NCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913508	0	29	-1.0	-55.05	288.21	-3.64	-58.69
CSC(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913509	0	28	-1.0	-61.70	280.21	0.27	-61.43
CCSCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913510	0	31	-1.0	-57.29	304.90	1.39	-55.90
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1COCCO1	REAL250004913511	0	30	-1.0	-60.99	283.80	-1.33	-62.32
COCCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913512	0	31	-1.0	-61.02	293.85	-0.89	-61.91
CCOC(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913513	0	31	-1.0	-62.68	293.50	0.31	-62.37
CCOCCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913514	0	34	-1.0	-60.95	315.71	0.07	-60.88
CC(C)OCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913515	0	34	-1.0	-57.72	314.49	0.05	-57.67
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913516	0	29	-1.0	-68.68	280.34	0.24	-68.44
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)COCC1CC1	REAL250004913517	0	32	-1.0	-61.79	303.57	1.30	-60.49
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1CCCC1	REAL250004913518	0	34	-1.0	-60.35	301.89	1.90	-58.45
CC1CC1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913519	0	28	-1.0	-61.04	269.20	0.83	-60.21
CCC(CC)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913520	0	33	-1.0	-59.28	293.51	1.80	-57.48
CCCCCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913521	0	36	-1.0	-59.11	324.69	2.38	-56.73
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913522	0	31	-1.0	-66.75	299.50	-2.41	-69.16
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1CCCO1	REAL250004913523	0	32	-1.0	-64.78	293.45	0.46	-64.32
CCOC1CC1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913524	0	32	-1.0	-58.93	303.46	0.06	-58.87
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913525	0	31	-1.0	-57.64	297.64	-2.22	-59.86
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)O1	REAL250004913526	0	28	-1.0	-64.48	279.31	0.49	-63.99
C=CCSCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913527	0	29	-1.0	-60.30	296.03	1.15	-59.15
CC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)OC=C1	REAL250004913528	0	28	-1.0	-64.20	275.25	0.35	-63.85
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913529	0	31	-1.0	-67.58	296.58	-0.66	-68.24
CC(C)SCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913530	0	31	-1.0	-60.99	301.51	1.22	-59.77
CSCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913531	0	25	-1.0	-60.45	261.77	-0.30	-60.75
CCC(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913532	0	30	-1.0	-60.09	277.37	0.57	-59.52
CSCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913533	0	28	-1.0	-56.87	283.42	0.51	-56.36
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913534	0	30	-1.0	-60.43	279.13	0.46	-59.97
CC(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913535	0	27	-1.0	-59.51	259.25	-0.07	-59.58
CCCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913536	0	30	-1.0	-59.36	281.68	0.82	-58.54
CCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913537	0	27	-1.0	-59.34	260.19	0.03	-59.31
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1CC1	REAL250004913538	0	28	-1.0	-59.15	268.26	0.91	-58.24
CCCSCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913539	0	31	-1.0	-60.45	304.73	1.39	-59.06
CC(=CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N)C1CC1	REAL250004913540	0	32	-1.0	-61.13	294.95	2.13	-59.00
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C=C1CCCC1	REAL250004913541	0	32	-1.0	-62.90	292.78	1.99	-60.91
COC(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913542	0	28	-1.0	-62.38	271.64	-0.65	-63.03
CCOC(CC)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913543	0	34	-1.0	-62.88	314.57	1.15	-61.73
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913544	0	34	-1.0	-61.44	311.24	2.12	-59.32
COC(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913545	0	28	-1.0	-62.38	271.64	-0.65	-63.03
CC(CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N)C1CC1	REAL250004913546	0	34	-1.0	-58.51	305.20	2.20	-56.31
CC(C)OCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913547	0	31	-1.0	-62.32	293.54	0.35	-61.97
C=CCCOCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913548	0	32	-1.0	-61.55	307.58	0.98	-60.57
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CNC(=O)C1	REAL250004913549	0	29	-1.0	-57.09	279.24	-3.15	-60.24
CCCOCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913550	0	31	-1.0	-61.90	294.78	0.41	-61.49
COCCCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913551	0	34	-1.0	-58.68	315.36	-0.11	-58.79
CCC(OC)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913552	0	31	-1.0	-62.32	292.73	0.19	-62.13
CN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913553	0	28	-1.0	-58.09	273.91	-0.08	-58.17
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913554	0	33	-1.0	-61.23	293.35	0.95	-60.28
COC(C)CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913555	0	31	-1.0	-61.33	291.51	-0.10	-61.43
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913556	0	36	-1.0	-59.13	316.66	2.06	-57.07
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCCOC1	REAL250004913557	0	32	-1.0	-57.81	290.50	-0.48	-58.29
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CSC=N1	REAL250004913558	0	24	-1.0	-66.03	260.66	-1.43	-67.46
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913559	0	31	-1.0	-62.82	289.71	1.45	-61.37
CC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)N=CO1	REAL250004913560	0	27	-1.0	-64.76	271.78	-2.97	-67.73
CC1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)CCCC1	REAL250004913561	0	34	-1.0	-62.11	301.09	1.66	-60.45
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004913562	0	24	-1.0	-64.55	252.21	-3.82	-68.37
COCC(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913563	0	31	-1.0	-57.46	292.08	-0.97	-58.43
C=CCOCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913564	0	29	-1.0	-61.85	286.18	0.19	-61.66
CCCCOCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913565	0	34	-1.0	-61.74	316.28	1.19	-60.55
CSCC(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913566	0	31	-1.0	-57.47	301.84	1.07	-56.40
C=CCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913567	0	28	-1.0	-58.96	273.01	0.59	-58.37
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004913568	0	31	-1.0	-58.66	290.46	1.71	-56.95
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913569	0	33	-1.0	-59.51	293.27	1.13	-58.38
CC(C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N)C(C)(C)C	REAL250004913570	0	36	-1.0	-58.63	305.16	1.49	-57.14
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913571	0	31	-1.0	-63.59	285.14	-0.20	-63.79
CCCC(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913572	0	33	-1.0	-60.26	298.86	1.32	-58.94
CC(C)(C)CCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913573	0	36	-1.0	-59.80	315.42	1.72	-58.08
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004913574	0	29	-1.0	-59.22	272.82	1.16	-58.06
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1CCOC1	REAL250004913575	0	32	-1.0	-58.67	291.53	-0.58	-59.25
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004913576	0	31	-1.0	-59.48	285.25	1.45	-58.03
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913577	0	36	-1.0	-58.06	306.10	1.64	-56.42
CCC=CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913578	0	28	-1.0	-61.81	273.37	0.63	-61.18
CCC1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)CC1	REAL250004913579	0	31	-1.0	-62.97	291.54	1.24	-61.73
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCC1CCC1	REAL250004913580	0	34	-1.0	-59.70	308.43	2.11	-57.59
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004913581	0	27	-1.0	-61.38	265.08	-0.76	-62.14
CC(C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N)C1CC1	REAL250004913582	0	31	-1.0	-59.89	287.19	1.47	-58.42
CCC1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)CCC1	REAL250004913583	0	34	-1.0	-63.12	302.42	1.57	-61.55
CCOCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913584	0	31	-1.0	-57.32	294.22	-0.69	-58.01
CC1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)CCC1	REAL250004913585	0	31	-1.0	-61.15	282.68	1.18	-59.97
C=CCCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913586	0	31	-1.0	-59.33	294.50	1.38	-57.95
CCCC1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)CC1	REAL250004913587	0	34	-1.0	-63.50	313.09	2.00	-61.50
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004913588	0	29	-1.0	-63.19	275.37	1.26	-61.93
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)=C1	REAL250004913589	0	29	-1.0	-69.30	285.52	1.17	-68.13
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004913590	0	29	-1.0	-62.98	276.50	1.37	-61.61
CC1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)CCCO1	REAL250004913591	0	32	-1.0	-62.91	292.07	-0.46	-63.37
CCC1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)COC1	REAL250004913592	0	32	-1.0	-61.19	292.56	-0.71	-61.90
COCC(C)CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913593	0	34	-1.0	-60.31	309.87	-0.25	-60.56
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913594	0	34	-1.0	-60.68	301.52	2.02	-58.66
CC=C(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913595	0	28	-1.0	-63.11	269.13	0.63	-62.48
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004913596	0	32	-1.0	-61.70	295.18	2.10	-59.60
CCC(CC)CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913597	0	36	-1.0	-59.91	313.19	1.90	-58.01
CCC(=CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N)CC	REAL250004913598	0	34	-1.0	-61.11	308.46	2.07	-59.04
CC(C)C1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)CC1	REAL250004913599	0	34	-1.0	-62.84	302.95	1.72	-61.12
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004913600	0	29	-1.0	-55.84	281.54	0.87	-54.97
CC1CC(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)C1	REAL250004913601	0	31	-1.0	-60.14	283.83	1.26	-58.88
CC1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)CC1	REAL250004913602	0	28	-1.0	-60.93	267.55	0.83	-60.10
CSC=CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913603	0	26	-1.0	-60.49	274.35	0.18	-60.31
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913604	0	31	-1.0	-60.41	284.47	1.38	-59.03
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913605	0	34	-1.0	-58.10	310.72	-0.33	-58.43
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004913606	0	28	-1.0	-60.83	278.11	0.50	-60.33
CSC(C)CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913607	0	31	-1.0	-61.76	299.26	1.07	-60.69
CCC(SC)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913608	0	31	-1.0	-61.62	297.73	1.35	-60.27
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCCCO1	REAL250004913609	0	32	-1.0	-63.96	292.95	0.65	-63.31
CC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)CCC1	REAL250004913610	0	32	-1.0	-63.39	293.61	1.97	-61.42
CCC(C)OCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913611	0	34	-1.0	-62.65	314.31	1.16	-61.49
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913612	0	31	-1.0	-60.41	284.45	1.38	-59.03
CC1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)COC1	REAL250004913613	0	29	-1.0	-56.21	274.49	-1.51	-57.72
CC1CCCC1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913614	0	34	-1.0	-61.20	300.63	1.86	-59.34
CC(C)(C)OCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913615	0	34	-1.0	-62.89	307.57	0.74	-62.15
C#CCCCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913616	0	32	-1.0	-59.24	308.97	2.12	-57.12
COCC1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)CC1	REAL250004913617	0	32	-1.0	-64.18	298.42	0.59	-63.59
CC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)OC=N1	REAL250004913618	0	27	-1.0	-60.72	270.05	-3.01	-63.73
C#CCOCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913619	0	30	-1.0	-58.03	300.00	-0.15	-58.18
CC1CCC(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)C1	REAL250004913620	0	34	-1.0	-60.50	302.11	1.90	-58.60
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004913621	0	26	-1.0	-55.46	264.87	-0.22	-55.68
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913622	0	36	-1.0	-62.24	309.28	1.43	-60.81
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CCOCC1	REAL250004913623	0	30	-1.0	-61.63	282.01	-0.43	-62.06
CC#CCCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913624	0	32	-1.0	-62.46	312.10	1.92	-60.54
CC1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)CCOC1	REAL250004913625	0	32	-1.0	-62.19	290.46	-0.78	-62.97
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004913626	0	32	-1.0	-60.96	292.32	1.72	-59.24
COC1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)CCC1	REAL250004913627	0	32	-1.0	-60.74	294.10	-0.65	-61.39
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913628	0	28	-1.0	-56.87	277.37	-3.05	-59.92
COC(C)CCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913629	0	34	-1.0	-60.69	313.41	-0.12	-60.81
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913630	0	36	-1.0	-59.68	311.27	1.76	-57.92
C#CCCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913631	0	29	-1.0	-181.33	308.99	0.14	-181.19
CC1(CC(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)CC1	REAL250004913632	0	31	-1.0	-58.90	288.27	1.42	-57.48
CCC(C)CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913633	0	33	-1.0	-59.21	295.16	1.30	-57.91
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913634	0	28	-1.0	-61.03	269.23	0.83	-60.20
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)=CO1	REAL250004913635	0	28	-1.0	-64.29	280.97	0.38	-63.91
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004913636	0	28	-1.0	-66.93	276.40	-1.19	-68.12
CC1CC(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)CO1	REAL250004913637	0	32	-1.0	-57.17	292.23	-0.54	-57.71
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913638	0	30	-1.0	-59.86	285.97	0.57	-59.29
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004913639	0	28	-1.0	-60.17	278.10	0.33	-59.84
COC(C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N)C(C)C	REAL250004913640	0	34	-1.0	-61.90	310.92	0.77	-61.13
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(F)CCCC1	REAL250004913641	0	31	-1.0	-60.00	287.83	1.17	-58.83
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913642	0	28	-1.0	-61.07	269.23	0.83	-60.24
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913643	0	32	-1.0	-68.92	304.89	0.73	-68.19
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004913644	0	26	-1.0	-60.88	265.82	-0.31	-61.19
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCC(F)C1	REAL250004913645	0	31	-1.0	-58.09	287.54	1.35	-56.74
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004913646	0	28	-1.0	-59.51	271.89	0.59	-58.92
CCCCC(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913647	0	36	-1.0	-60.25	320.36	2.10	-58.15
CN1N=NC=C1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913648	0	27	-1.0	-53.82	268.90	-1.49	-55.31
COC(C)(C)CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913649	0	34	-1.0	-62.60	301.23	0.55	-62.05
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=NC=CS1	REAL250004913650	0	24	-1.0	-62.21	261.39	-1.30	-63.51
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913651	0	31	-1.0	-51.04	291.18	0.77	-50.27
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913652	0	34	-1.0	-59.82	302.16	-0.44	-60.26
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004913653	0	27	-1.0	-58.40	272.86	0.30	-58.10
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913654	0	31	-1.0	-63.28	290.11	1.33	-61.95
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004913655	0	30	-1.0	-61.66	284.45	-1.12	-62.78
COC(C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N)C1CC1	REAL250004913656	0	32	-1.0	-61.74	301.50	1.07	-60.67
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCOC1	REAL250004913657	0	32	-1.0	-58.72	291.58	-0.57	-59.29
CSC1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)CC1	REAL250004913658	0	29	-1.0	-60.03	291.76	1.33	-58.70
CCC(C)CCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913659	0	36	-1.0	-59.55	317.49	1.98	-57.57
CC1(C)CC(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)C1	REAL250004913660	0	34	-1.0	-60.40	299.01	1.59	-58.81
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)COC(F)F	REAL250004913661	0	25	-1.0	-59.80	263.02	-0.99	-60.79
CN1N=CC(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)=N1	REAL250004913662	0	27	-1.0	-62.00	273.74	-2.20	-64.20
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913663	0	31	-1.0	-61.08	290.64	1.60	-59.48
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004913664	0	25	-1.0	-58.78	260.86	0.32	-58.46
CC(C)CCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250004913665	0	36	-1.0	-59.58	320.75	2.10	-57.48
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=NSC=C1	REAL250004913666	0	24	-1.0	-64.33	259.97	-0.89	-65.22
COCCCC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922461	0	40	-1.0	-53.94	327.13	2.34	-51.60
CCOC(C)C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922462	0	40	-1.0	-55.70	326.75	3.43	-52.27
CC1CC1C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922463	0	37	-1.0	-52.59	305.44	4.02	-48.57
CCC(CC)C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922464	0	42	-1.0	-52.37	326.76	5.04	-47.33
CSCC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922465	0	34	-1.0	-53.11	295.02	2.94	-50.17
CCC(C)C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922466	0	39	-1.0	-52.83	310.62	3.81	-49.02
CSCCC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922467	0	37	-1.0	-49.90	316.69	3.75	-46.15
CC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922468	0	39	-1.0	-53.12	312.39	3.71	-49.41
CC(C)C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922469	0	36	-1.0	-52.13	292.50	3.17	-48.96
CCCCC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922470	0	39	-1.0	-52.08	314.95	4.05	-48.03
CCCC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922471	0	36	-1.0	-51.84	293.45	3.27	-48.57
O=C(CC1CC1)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922472	0	37	-1.0	-50.94	304.49	4.10	-46.84
COC(C)C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922473	0	37	-1.0	-55.21	304.90	2.48	-52.73
COC(C)C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922474	0	37	-1.0	-55.21	304.90	2.48	-52.73
CC(C)OCC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922475	0	40	-1.0	-55.29	326.80	3.47	-51.82
CCCOCC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922476	0	40	-1.0	-54.90	328.03	3.53	-51.37
CCC(OC)C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922477	0	40	-1.0	-54.01	325.92	3.34	-50.67
CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922478	0	42	-1.0	-54.07	326.61	4.20	-49.87
COC(C)CC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922479	0	40	-1.0	-53.80	324.77	3.05	-50.75
CCC=C(C)C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922480	0	40	-1.0	-55.71	322.36	4.63	-51.08
O=C([N-]S(=O)(=O)CC1CCCC(F)C1)C1=COC=N1	REAL250004922481	0	33	-1.0	-55.58	288.44	-0.62	-56.20
COCC(C)C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922482	0	40	-1.0	-50.33	325.34	2.27	-48.06
C=CCOCC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922483	0	38	-1.0	-55.27	319.43	3.30	-51.97
C=CCCC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922484	0	37	-1.0	-51.71	306.27	3.84	-47.87
O=C(CCC1CC1)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922485	0	40	-1.0	-50.57	326.66	4.89	-45.68
CC(C)C(C)C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922486	0	42	-1.0	-52.08	326.52	4.34	-47.74
COC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922487	0	40	-1.0	-56.67	318.40	2.92	-53.75
CCCC(C)C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922488	0	42	-1.0	-53.15	332.12	4.56	-48.59
O=C([N-]S(=O)(=O)CC1CCCC(F)C1)C1CC=CC1	REAL250004922489	0	38	-1.0	-53.08	307.49	4.28	-48.80
O=C(CC1CCC1)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922490	0	40	-1.0	-51.22	321.46	4.63	-46.59
CCC=CC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922491	0	37	-1.0	-54.57	306.63	3.88	-50.69
CCC1(C(=O)[N-]S(=O)(=O)CC2CCCC(F)C2)CC1	REAL250004922492	0	40	-1.0	-53.81	326.39	4.54	-49.27
O=C([N-]S(=O)(=O)CC1CCCC(F)C1)C1=COCC1	REAL250004922493	0	36	-1.0	-52.95	301.31	2.42	-50.53
CC(C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1)C1CC1	REAL250004922494	0	40	-1.0	-50.70	324.05	4.69	-46.01
CCOCCC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922495	0	40	-1.0	-50.04	327.48	2.55	-47.49
CC1(C(=O)[N-]S(=O)(=O)CC2CCCC(F)C2)CCC1	REAL250004922496	0	40	-1.0	-54.74	317.86	4.37	-50.37
C=CCCCC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922497	0	40	-1.0	-52.13	327.76	4.62	-47.51
O=C([N-]S(=O)(=O)CC1CCCC(F)C1)C1=CCCC1	REAL250004922498	0	38	-1.0	-56.34	310.00	4.42	-51.92
O=C(C=C1CCC1)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922499	0	38	-1.0	-56.00	311.14	4.50	-51.50
CC=C(C)C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922500	0	37	-1.0	-55.70	302.39	3.88	-51.82
CC1CC(C(=O)[N-]S(=O)(=O)CC2CCCC(F)C2)C1	REAL250004922501	0	40	-1.0	-53.55	318.42	4.39	-49.16
CC1(C(=O)[N-]S(=O)(=O)CC2CCCC(F)C2)CC1	REAL250004922502	0	37	-1.0	-54.29	302.18	3.98	-50.31
CSC=CC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922503	0	35	-1.0	-53.38	307.61	3.42	-49.96
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922504	0	40	-1.0	-53.21	319.09	4.45	-48.76
CC1(C)CC1C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922505	0	40	-1.0	-53.46	319.07	4.45	-49.01
CC1(C(=O)[N-]S(=O)(=O)CC2CCCC(F)C2)COC1	REAL250004922506	0	38	-1.0	-53.77	310.54	1.67	-52.10
CC(=O)NCC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922507	0	37	-1.0	-49.68	310.33	0.20	-49.48
C#CCCCC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922508	0	38	-1.0	-53.77	320.74	4.57	-49.20
CC1(CC(=O)[N-]S(=O)(=O)CC2CCCC(F)C2)CC1	REAL250004922509	0	40	-1.0	-50.42	324.48	4.57	-45.85
CCC(C)CC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922510	0	42	-1.0	-51.84	328.41	4.51	-47.33
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922511	0	37	-1.0	-54.02	303.85	3.97	-50.05
CC(C)C(F)C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922512	0	39	-1.0	-52.92	319.22	3.84	-49.08
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922513	0	37	-1.0	-54.22	303.85	3.97	-50.25
O=C([N-]S(=O)(=O)CC1CCCC(F)C1)C1(F)CCC1	REAL250004922514	0	37	-1.0	-50.00	306.70	3.89	-46.11
CCC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922515	0	33	-1.0	-51.50	271.96	2.51	-48.99
CC=C(CC)C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922516	0	40	-1.0	-56.07	323.36	4.58	-51.49
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922517	0	40	-1.0	-54.50	325.26	4.73	-49.77
O=C([N-]S(=O)(=O)CC1CCCC(F)C1)C1CC1(F)F	REAL250004922518	0	34	-1.0	-49.89	297.06	3.50	-46.39
CCC(C)=CC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922519	0	40	-1.0	-53.79	323.12	4.53	-49.26
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922520	0	40	-1.0	-52.94	321.14	4.11	-48.83
CCC1CC1C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922521	0	40	-1.0	-52.82	326.84	4.79	-48.03
N#CCCCC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922522	0	37	-1.0	-55.84	314.31	3.79	-52.05
CC1CC1CC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922523	0	40	-1.0	-51.19	325.87	4.77	-46.42
O=C([N-]S(=O)(=O)CC1CCCC(F)C1)C1CC12CC2	REAL250004922524	0	38	-1.0	-54.68	314.92	4.76	-49.92
CC1(C(=O)[N-]S(=O)(=O)CC2CCCC(F)C2)CC1F	REAL250004922525	0	37	-1.0	-56.80	308.45	4.12	-52.68
O=C([N-]S(=O)(=O)CC1CCCC(F)C1)C1(F)CC1	REAL250004922526	0	34	-1.0	-51.39	289.14	3.35	-48.04
COC1(C(=O)[N-]S(=O)(=O)CC2CCCC(F)C2)CC1	REAL250004922527	0	38	-1.0	-52.04	312.55	2.53	-49.51
O=C([N-]S(=O)(=O)CC1CCCC(F)C1)C1(CF)CC1	REAL250004922528	0	37	-1.0	-48.51	308.50	4.11	-44.40
CCCC=CC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922529	0	40	-1.0	-54.38	328.13	4.66	-49.72
CC(CF)C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922530	0	36	-1.0	-47.32	298.30	3.29	-44.03
COCC=CC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922531	0	38	-1.0	-55.71	318.90	2.16	-53.55
O=C(COC1CC1)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922532	0	38	-1.0	-55.94	316.90	3.51	-52.43
O=C([N-]S(=O)(=O)CC1CCCC(F)C1)C1CCC1F	REAL250004922533	0	37	-1.0	-55.79	304.76	3.93	-51.86
O=C([N-]S(=O)(=O)CC1CCCC(F)C1)[C@@H]1C[C@H]1CF	REAL250004922534	0	37	-1.0	-52.89	312.04	4.15	-48.74
CC(C)(CF)C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922535	0	39	-1.0	-47.85	317.38	3.80	-44.05
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922536	0	35	-1.0	-46.67	305.06	3.77	-42.90
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922537	0	35	-1.0	-59.38	301.03	3.61	-55.77
C=C(C)CCC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922538	0	40	-1.0	-51.87	327.88	4.50	-47.37
CC(C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1)=C1CC1	REAL250004922539	0	38	-1.0	-54.61	318.45	4.91	-49.70
O=C([N-]S(=O)(=O)CC1CCCC(F)C1)C1CC(F)C1	REAL250004922540	0	37	-1.0	-48.80	306.90	3.95	-44.85
CCC(F)C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922541	0	36	-1.0	-51.27	299.92	3.32	-47.95
NC(=O)CCC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922542	0	37	-1.0	-52.48	309.64	-0.66	-53.14
O=C([N-]S(=O)(=O)CC1CCCC(F)C1)C1CC1F	REAL250004922543	0	34	-1.0	-47.15	290.85	3.44	-43.71
O=C(C=CC1CC1)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922544	0	38	-1.0	-53.26	319.11	4.75	-48.51
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922545	0	37	-1.0	-54.02	303.85	3.97	-50.05
CCSCC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922546	0	37	-1.0	-53.57	316.48	3.83	-49.74
CO[C@H](C)C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922547	0	37	-1.0	-55.24	304.90	2.48	-52.76
O=C([N-]S(=O)(=O)CC1CCCC(F)C1)[C@@H]1CC1(F)F	REAL250004922548	0	34	-1.0	-49.94	297.07	3.50	-46.44
O=C([N-]S(=O)(=O)CC1CCCC(F)C1)[C@H]1CC1(F)F	REAL250004922549	0	34	-1.0	-46.49	297.07	3.50	-42.99
C[C@H]1C(C(=O)[N-]S(=O)(=O)CC2CCCC(F)C2)[C@H]1C	REAL250004922550	0	40	-1.0	-50.07	324.95	4.66	-45.41
C#CCOCC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922551	0	36	-1.0	-57.04	312.31	3.26	-53.78
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922552	0	36	-1.0	-55.22	305.34	4.41	-50.81
O=C([N-]S(=O)(=O)CC1CCCC(F)C1)[C@H]1CC(=O)N1	REAL250004922553	0	35	-1.0	-49.92	298.50	-0.72	-50.64
COC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2)C=CS1	REAL250004922554	0	28	-1.0	-55.61	279.77	-0.08	-55.69
COC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CO2)C=CS1	REAL250004922555	0	26	-1.0	-58.43	267.22	-0.41	-58.84
COC1=C(S(=O)(=O)[N-]C(=O)C2CC2)C=CS1	REAL250004922556	0	26	-1.0	-55.23	257.69	0.09	-55.14
COC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2)C=CS1	REAL250004922557	0	29	-1.0	-59.09	284.80	1.70	-57.39
COC1=C(S(=O)(=O)[N-]C(=O)CC(C)C)C=CS1	REAL250004922558	0	31	-1.0	-53.42	285.36	0.67	-52.75
CCCCCC(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004922559	0	34	-1.0	-53.66	311.63	1.63	-52.03
COC1=C(S(=O)(=O)[N-]C(=O)C2=COC=C2)C=CS1	REAL250004922560	0	26	-1.0	-58.43	267.54	-0.42	-58.85
COC1=C(S(=O)(=O)[N-]C(=O)C2CCC2)C=CS1	REAL250004922561	0	29	-1.0	-55.39	273.88	0.59	-54.80
COC1=C(S(=O)(=O)[N-]C(=O)C2CCCC2)C=CS1	REAL250004922562	0	32	-1.0	-55.29	290.20	1.18	-54.11
COC1=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C)C=CS1	REAL250004922563	0	34	-1.0	-52.22	300.33	1.19	-51.03
CCOCC(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004922564	0	29	-1.0	-56.02	281.71	-0.35	-56.37
COC1=C(S(=O)(=O)[N-]C(=O)C=C(C)C)C=CS1	REAL250004922565	0	29	-1.0	-56.10	276.57	0.61	-55.49
COC1=C(S(=O)(=O)[N-]C(=O)CCC(C)C)C=CS1	REAL250004922566	0	34	-1.0	-53.89	307.70	1.36	-52.53
COC1=C(S(=O)(=O)[N-]C(=O)C(C)SC)C=CS1	REAL250004922567	0	29	-1.0	-55.86	288.75	0.31	-55.55
COCCCC(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004922568	0	32	-1.0	-55.25	302.31	-0.86	-56.11
CCOC(C)C(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004922569	0	32	-1.0	-56.87	301.94	0.34	-56.53
COC1=C(S(=O)(=O)[N-]C(=O)C2CC2C)C=CS1	REAL250004922570	0	29	-1.0	-56.07	279.06	0.76	-55.31
CCC(CC)C(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004922571	0	34	-1.0	-53.40	301.66	1.87	-51.53
COC1=C(S(=O)(=O)[N-]C(=O)CSC)C=CS1	REAL250004922572	0	26	-1.0	-54.55	270.20	-0.27	-54.82
CCC(C)C(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004922573	0	31	-1.0	-54.43	285.81	0.60	-53.83
COC1=C(S(=O)(=O)[N-]C(=O)CCSC)C=CS1	REAL250004922574	0	29	-1.0	-51.27	291.87	0.54	-50.73
COC1=C(S(=O)(=O)[N-]C(=O)C(C)(C)C)C=CS1	REAL250004922575	0	31	-1.0	-54.74	287.57	0.50	-54.24
COC1=C(S(=O)(=O)[N-]C(=O)C(C)C)C=CS1	REAL250004922576	0	28	-1.0	-53.71	267.68	-0.03	-53.74
CCCCC(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004922577	0	31	-1.0	-53.75	290.13	0.85	-52.90
CCCC(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004922578	0	28	-1.0	-53.69	268.64	0.07	-53.62
COC1=C(S(=O)(=O)[N-]C(=O)CC2CC2)C=CS1	REAL250004922579	0	29	-1.0	-54.27	278.10	0.84	-53.43
COC1=C(S(=O)(=O)[N-]C(=O)C(C)OC)C=CS1	REAL250004922580	0	29	-1.0	-56.47	280.08	-0.61	-57.08
COC1=C(S(=O)(=O)[N-]C(=O)C(C)OC)C=CS1	REAL250004922581	0	29	-1.0	-56.47	280.08	-0.61	-57.08
COC1=C(S(=O)(=O)[N-]C(=O)COC(C)C)C=CS1	REAL250004922582	0	32	-1.0	-56.50	301.98	0.39	-56.11
CCCOCC(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004922583	0	32	-1.0	-56.07	303.21	0.45	-55.62
CCC(OC)C(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004922584	0	32	-1.0	-55.43	301.23	0.24	-55.19
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004922585	0	34	-1.0	-55.54	301.79	0.99	-54.55
COC1=C(S(=O)(=O)[N-]C(=O)CC(C)OC)C=CS1	REAL250004922586	0	32	-1.0	-55.68	299.95	-0.07	-55.75
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004922587	0	32	-1.0	-57.19	298.15	1.49	-55.70
COC1=C(S(=O)(=O)[N-]C(=O)C2=COC=N2)C=CS1	REAL250004922588	0	25	-1.0	-59.45	262.05	-3.90	-63.35
COCC(C)C(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004922589	0	32	-1.0	-51.83	300.52	-0.94	-52.77
C=CCOCC(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004922590	0	30	-1.0	-56.36	294.62	0.22	-56.14
C=CCCC(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004922591	0	29	-1.0	-53.23	281.45	0.63	-52.60
COC1=C(S(=O)(=O)[N-]C(=O)CCC2CC2)C=CS1	REAL250004922592	0	32	-1.0	-53.78	300.28	1.63	-52.15
COC1=C(S(=O)(=O)[N-]C(=O)C(C)C(C)C)C=CS1	REAL250004922593	0	34	-1.0	-53.82	301.71	1.16	-52.66
COC1=C(S(=O)(=O)[N-]C(=O)C(C)(C)OC)C=CS1	REAL250004922594	0	32	-1.0	-57.70	293.58	-0.17	-57.87
CCCC(C)C(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004922595	0	34	-1.0	-54.64	307.31	1.36	-53.28
COC1=C(S(=O)(=O)[N-]C(=O)C2CC=CC2)C=CS1	REAL250004922596	0	30	-1.0	-54.61	282.70	1.08	-53.53
COC1=C(S(=O)(=O)[N-]C(=O)CC2CCC2)C=CS1	REAL250004922597	0	32	-1.0	-54.65	295.07	1.37	-53.28
CCC=CC(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004922598	0	29	-1.0	-56.10	281.81	0.67	-55.43
CCC1(C(=O)[N-]S(=O)(=O)C2=C(OC)SC=C2)CC1	REAL250004922599	0	32	-1.0	-57.32	299.96	1.27	-56.05
COC1=C(S(=O)(=O)[N-]C(=O)C2=COCC2)C=CS1	REAL250004922600	0	28	-1.0	-56.39	274.92	-0.83	-57.22
COC1=C(S(=O)(=O)[N-]C(=O)C(C)C2CC2)C=CS1	REAL250004922601	0	32	-1.0	-54.13	297.66	1.44	-52.69
CCOCCC(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004922602	0	32	-1.0	-51.65	302.66	-0.66	-52.31
COC1=C(S(=O)(=O)[N-]C(=O)C2(C)CCC2)C=CS1	REAL250004922603	0	32	-1.0	-56.33	292.39	1.13	-55.20
C=CCCCC(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004922604	0	32	-1.0	-53.68	302.95	1.41	-52.27
COC1=C(S(=O)(=O)[N-]C(=O)C2=CCCC2)C=CS1	REAL250004922605	0	30	-1.0	-58.01	285.19	1.19	-56.82
COC1=C(S(=O)(=O)[N-]C(=O)C=C2CCC2)C=CS1	REAL250004922606	0	30	-1.0	-57.87	286.34	1.30	-56.57
CC=C(C)C(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004922607	0	29	-1.0	-57.35	277.57	0.67	-56.68
COC1=C(S(=O)(=O)[N-]C(=O)C2CC(C)C2)C=CS1	REAL250004922608	0	32	-1.0	-55.33	293.63	1.18	-54.15
COC1=C(S(=O)(=O)[N-]C(=O)C2(C)CC2)C=CS1	REAL250004922609	0	29	-1.0	-55.87	277.38	0.76	-55.11
COC1=C(S(=O)(=O)[N-]C(=O)C=CSC)C=CS1	REAL250004922610	0	27	-1.0	-54.91	282.80	0.21	-54.70
COC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)C=CS1	REAL250004922611	0	32	-1.0	-55.46	294.29	1.30	-54.16
COC1=C(S(=O)(=O)[N-]C(=O)C2CC2(C)C)C=CS1	REAL250004922612	0	32	-1.0	-55.39	294.29	1.30	-54.09
COC1=C(S(=O)(=O)[N-]C(=O)C2(C)COC2)C=CS1	REAL250004922613	0	30	-1.0	-51.23	284.40	-1.57	-52.80
COC1=C(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2)C=CS1	REAL250004922614	0	27	-1.0	-50.11	274.68	-0.29	-50.40
COC1=C(S(=O)(=O)[N-]C(=O)CNC(C)=O)C=CS1	REAL250004922615	0	29	-1.0	-51.37	285.80	-3.01	-54.38
C#CCCCC(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004922616	0	30	-1.0	-55.18	295.92	1.37	-53.81
COC1=C(S(=O)(=O)[N-]C(=O)CC2(C)CC2)C=CS1	REAL250004922617	0	32	-1.0	-53.95	298.16	1.32	-52.63
CCC(C)CC(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004922618	0	34	-1.0	-53.56	303.59	1.34	-52.22
COC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=CS1	REAL250004922619	0	29	-1.0	-56.12	279.06	0.76	-55.36
COC1=C(S(=O)(=O)[N-]C(=O)C(F)C(C)C)C=CS1	REAL250004922620	0	31	-1.0	-51.72	289.62	0.70	-51.02
COC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)C=CS1	REAL250004922621	0	29	-1.0	-56.11	279.05	0.76	-55.35
COC1=C(S(=O)(=O)[N-]C(=O)C2=CC=NC=N2)C=CS1	REAL250004922622	0	27	-1.0	-55.54	275.64	-0.40	-55.94
COC1=C(S(=O)(=O)[N-]C(=O)C2(F)CCC2)C=CS1	REAL250004922623	0	29	-1.0	-53.77	280.33	0.62	-53.15
COC1=C(S(=O)(=O)[N-]C(=O)CCC(F)F)C=CS1	REAL250004922624	0	28	-1.0	-52.58	281.30	0.34	-52.24
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004922625	0	32	-1.0	-57.63	298.54	1.36	-56.27
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004922626	0	32	-1.0	-56.18	300.46	1.52	-54.66
COC1=C(S(=O)(=O)[N-]C(=O)C2CC2(F)F)C=CS1	REAL250004922627	0	26	-1.0	-53.31	270.68	0.24	-53.07
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004922628	0	32	-1.0	-55.82	298.31	1.37	-54.45
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004922629	0	32	-1.0	-54.36	296.33	0.90	-53.46
CCC1CC1C(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004922630	0	32	-1.0	-55.53	294.97	1.53	-54.00
COC1=C(S(=O)(=O)[N-]C(=O)CCCC#N)C=CS1	REAL250004922631	0	29	-1.0	-56.76	289.51	0.58	-56.18
COC1=C(S(=O)(=O)[N-]C(=O)CC2CC2C)C=CS1	REAL250004922632	0	32	-1.0	-54.43	297.42	1.47	-52.96
COC1=C(S(=O)(=O)[N-]C(=O)C2CC23CC3)C=CS1	REAL250004922633	0	30	-1.0	-56.53	290.13	1.55	-54.98
COC1=C(S(=O)(=O)[N-]C(=O)C2(C)CC2F)C=CS1	REAL250004922634	0	29	-1.0	-51.17	283.59	0.84	-50.33
COC1=C(S(=O)(=O)[N-]C(=O)C2(F)CC2)C=CS1	REAL250004922635	0	26	-1.0	-53.37	264.35	0.13	-53.24
COC1=C(S(=O)(=O)[N-]C(=O)C2(OC)CC2)C=CS1	REAL250004922636	0	30	-1.0	-54.19	288.01	-0.74	-54.93
COC1=C(S(=O)(=O)[N-]C(=O)C2(CF)CC2)C=CS1	REAL250004922637	0	29	-1.0	-58.67	281.57	1.15	-57.52
CCCC=CC(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004922638	0	32	-1.0	-56.01	303.31	1.45	-54.56
COC1=C(S(=O)(=O)[N-]C(=O)C(C)CF)C=CS1	REAL250004922639	0	28	-1.0	-48.91	273.48	0.08	-48.83
COC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=N2)C=CS1	REAL250004922640	0	27	-1.0	-59.71	275.67	-1.30	-61.01
COCC=CC(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004922641	0	30	-1.0	-57.03	294.08	-1.05	-58.08
COC1=C(S(=O)(=O)[N-]C(=O)COC2CC2)C=CS1	REAL250004922642	0	30	-1.0	-57.08	292.11	0.43	-56.65
COC1=C(S(=O)(=O)[N-]C(=O)C2=NC=CC=N2)C=CS1	REAL250004922643	0	27	-1.0	-64.98	276.27	-1.01	-65.99
COC1=C(S(=O)(=O)[N-]C(=O)C2CCC2F)C=CS1	REAL250004922644	0	29	-1.0	-53.76	280.54	0.67	-53.09
COC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)C=CS1	REAL250004922645	0	29	-1.0	-58.15	285.69	0.89	-57.26
COC1=C(S(=O)(=O)[N-]C(=O)C(C)(C)CF)C=CS1	REAL250004922646	0	31	-1.0	-49.15	292.57	0.58	-48.57
COC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)C=CS1	REAL250004922647	0	27	-1.0	-49.60	278.70	0.50	-49.10
COC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)C=CS1	REAL250004922648	0	27	-1.0	-62.52	274.68	0.38	-62.14
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004922649	0	32	-1.0	-53.46	303.06	1.29	-52.17
COC1=C(S(=O)(=O)[N-]C(=O)C(C)=C2CC2)C=CS1	REAL250004922650	0	30	-1.0	-57.78	292.06	1.62	-56.16
COC1=C(S(=O)(=O)[N-]C(=O)C2CC(F)C2)C=CS1	REAL250004922651	0	29	-1.0	-55.36	280.54	0.69	-54.67
CCC(F)C(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004922652	0	28	-1.0	-52.54	275.11	0.11	-52.43
COC1=C(S(=O)(=O)[N-]C(=O)CCC(N)=O)C=CS1	REAL250004922653	0	29	-1.0	-54.33	284.82	-3.87	-58.20
COC1=C(S(=O)(=O)[N-]C(=O)C2CC2F)C=CS1	REAL250004922654	0	26	-1.0	-50.63	264.48	0.18	-50.45
COC1=C(S(=O)(=O)[N-]C(=O)C=CC2CC2)C=CS1	REAL250004922655	0	30	-1.0	-56.48	292.73	1.48	-55.00
COC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=CS1	REAL250004922656	0	29	-1.0	-56.12	279.06	0.76	-55.36
CCSCC(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004922657	0	29	-1.0	-54.64	291.67	0.63	-54.01
COC1=C(S(=O)(=O)[N-]C(=O)[C@@H](C)OC)C=CS1	REAL250004922658	0	29	-1.0	-56.47	280.11	-0.61	-57.08
COC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)C=CS1	REAL250004922659	0	26	-1.0	-53.63	269.17	0.28	-53.35
COC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)C=CS1	REAL250004922660	0	26	-1.0	-53.70	269.15	0.28	-53.42
COC1=C(S(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)C=CS1	REAL250004922661	0	32	-1.0	-56.98	298.56	1.40	-55.58
C#CCOCC(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004922662	0	28	-1.0	-57.78	287.50	0.18	-57.60
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004922663	0	28	-1.0	-57.07	280.55	1.25	-55.82
COC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)C=CS1	REAL250004922664	0	27	-1.0	-52.49	271.55	-4.11	-56.60
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCOCC2)O1	REAL250004922665	0	35	-1.0	-50.48	304.21	0.59	-49.89
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCCCC2)O1	REAL250004922666	0	40	-1.0	-50.38	330.83	3.73	-46.65
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3CCC2C3)O1	REAL250004922667	0	38	-1.0	-52.54	316.83	3.30	-49.24
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C=C2)O1	REAL250004922668	0	31	-1.0	-48.54	295.02	2.93	-45.61
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2)O1	REAL250004922669	0	30	-1.0	-51.42	283.59	1.08	-50.34
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CC=CS2)O1	REAL250004922670	0	31	-1.0	-49.63	301.22	2.56	-47.07
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CO2)O1	REAL250004922671	0	28	-1.0	-54.13	271.04	0.75	-53.38
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)C=CS2)O1	REAL250004922672	0	31	-1.0	-52.54	296.71	2.47	-50.07
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C)S2)O1	REAL250004922673	0	31	-1.0	-53.46	301.64	2.57	-50.89
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2=CC=CO2)O1	REAL250004922674	0	32	-1.0	-53.80	303.57	2.14	-51.66
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2F)O1	REAL250004922675	0	31	-1.0	-58.33	293.17	2.94	-55.39
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2)O1	REAL250004922676	0	31	-1.0	-54.50	288.62	2.86	-51.64
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C)O1	REAL250004922677	0	33	-1.0	-49.16	289.21	1.84	-47.32
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCCC2)O1	REAL250004922678	0	37	-1.0	-50.98	313.16	3.01	-47.97
CCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004922679	0	36	-1.0	-49.26	315.48	2.79	-46.47
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CSC=C2)O1	REAL250004922680	0	28	-1.0	-53.38	279.78	1.71	-51.67
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)OC=C2)O1	REAL250004922681	0	31	-1.0	-53.15	289.36	1.55	-51.60
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2C=CCC2)O1	REAL250004922682	0	35	-1.0	-51.46	306.35	3.00	-48.46
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC=C2)O1	REAL250004922683	0	28	-1.0	-53.97	271.35	0.75	-53.22
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC2)O1	REAL250004922684	0	31	-1.0	-51.23	277.13	1.74	-49.49
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC2)O1	REAL250004922685	0	34	-1.0	-50.83	294.04	2.34	-48.49
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2C)O1	REAL250004922686	0	34	-1.0	-53.68	304.67	3.53	-50.15
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CCCC2)O1	REAL250004922687	0	40	-1.0	-49.71	336.69	3.84	-45.87
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(F)=C2)O1	REAL250004922688	0	31	-1.0	-52.05	295.03	2.93	-49.12
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CS2)O1	REAL250004922689	0	28	-1.0	-52.63	279.81	1.79	-50.84
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C)O1	REAL250004922690	0	36	-1.0	-48.28	304.18	2.35	-45.93
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)N(C)N=C2)O1	REAL250004922691	0	34	-1.0	-53.84	308.55	1.02	-52.82
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(C)=N2)O1	REAL250004922692	0	33	-1.0	-58.57	306.06	1.57	-57.00
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(C)=C2)O1	REAL250004922693	0	34	-1.0	-55.13	310.02	3.53	-51.60
CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004922694	0	31	-1.0	-51.71	285.56	0.81	-50.90
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C=C(C)C)O1	REAL250004922695	0	31	-1.0	-51.80	280.31	1.77	-50.03
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)C)O1	REAL250004922696	0	36	-1.0	-49.50	311.55	2.53	-46.97
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2)O1	REAL250004922697	0	31	-1.0	-53.20	293.02	0.53	-52.67
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC=CCC2)O1	REAL250004922698	0	35	-1.0	-50.44	305.01	2.89	-47.55
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)OC(C)=C2)O1	REAL250004922699	0	34	-1.0	-53.63	312.87	2.41	-51.22
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CSCC#N)O1	REAL250004922700	0	29	-1.0	-52.30	294.86	1.53	-50.77
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CN2C)O1	REAL250004922701	0	32	-1.0	-54.29	292.68	2.71	-51.58
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CNC(=O)OC)O1	REAL250004922702	0	32	-1.0	-45.87	300.48	-2.44	-48.31
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)SC)O1	REAL250004922703	0	31	-1.0	-51.54	292.49	1.47	-50.07
CCSCCC(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004922704	0	34	-1.0	-47.42	317.18	2.59	-44.83
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(CC)O2)O1	REAL250004922705	0	34	-1.0	-54.59	314.44	2.36	-52.23
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(CC)=NN2)O1	REAL250004922706	0	34	-1.0	-47.86	313.13	0.46	-47.40
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2COCCO2)O1	REAL250004922707	0	33	-1.0	-50.84	296.10	-0.14	-50.98
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)(F)F)O1	REAL250004922708	0	33	-1.0	-47.86	305.10	2.15	-45.71
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCCOC)O1	REAL250004922709	0	34	-1.0	-50.86	306.15	0.30	-50.56
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004922710	0	34	-1.0	-52.40	305.78	1.50	-50.90
CCOCCCC(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004922711	0	37	-1.0	-50.87	328.01	1.27	-49.60
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCOC(C)C)O1	REAL250004922712	0	37	-1.0	-47.82	326.79	1.25	-46.57
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CNC=C2C)O1	REAL250004922713	0	32	-1.0	-58.86	293.97	1.32	-57.54
CCC1=CC=C(S(=O)(=O)[N-]C(=O)COCC2CC2)O1	REAL250004922714	0	35	-1.0	-52.08	317.23	2.39	-49.69
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C=C2)O1	REAL250004922715	0	34	-1.0	-54.54	310.02	3.54	-51.00
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCCC2)O1	REAL250004922716	0	37	-1.0	-50.36	314.18	3.10	-47.26
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CSC=C2)O1	REAL250004922717	0	31	-1.0	-49.20	300.98	2.39	-46.81
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2C)O1	REAL250004922718	0	31	-1.0	-51.50	282.88	1.92	-49.58
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(CC)CC)O1	REAL250004922719	0	36	-1.0	-49.32	305.51	3.03	-46.29
CCCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004922720	0	39	-1.0	-49.14	336.98	3.57	-45.57
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCNC(C)=O)O1	REAL250004922721	0	34	-1.0	-56.34	311.49	-1.21	-57.55
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCCO2)O1	REAL250004922722	0	35	-1.0	-55.34	307.08	1.53	-53.81
CCOC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004922723	0	35	-1.0	-49.32	317.06	1.15	-48.17
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2C)O1	REAL250004922724	0	32	-1.0	-45.55	295.00	1.51	-44.04
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)NC(C)=O)O1	REAL250004922725	0	34	-1.0	-48.10	310.20	-1.02	-49.12
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C)O2)O1	REAL250004922726	0	31	-1.0	-54.74	292.95	1.58	-53.16
C=CCSCC(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004922727	0	32	-1.0	-50.42	308.32	2.35	-48.07
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)C=CO2)O1	REAL250004922728	0	31	-1.0	-54.55	288.93	1.44	-53.11
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C)N2C)O1	REAL250004922729	0	35	-1.0	-54.89	311.98	3.18	-51.71
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2=CC=CO2)O1	REAL250004922730	0	34	-1.0	-49.54	313.14	2.37	-47.17
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)ON=C2C)O1	REAL250004922731	0	33	-1.0	-48.64	309.72	1.60	-47.04
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCN2C=CC=N2)O1	REAL250004922732	0	34	-1.0	-49.22	313.39	1.43	-47.79
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CN(C)C(C)=O)O1	REAL250004922733	0	34	-1.0	-58.68	307.96	0.49	-58.19
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CSC(C)C)O1	REAL250004922734	0	34	-1.0	-50.84	313.78	2.42	-48.42
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CSC)O1	REAL250004922735	0	28	-1.0	-50.34	274.05	0.89	-49.45
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CC)O1	REAL250004922736	0	33	-1.0	-50.06	289.65	1.77	-48.29
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCSC)O1	REAL250004922737	0	31	-1.0	-47.35	295.72	1.70	-45.65
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C)O1	REAL250004922738	0	33	-1.0	-50.39	291.42	1.66	-48.73
CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004922739	0	33	-1.0	-49.38	293.98	2.01	-47.37
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC2)O1	REAL250004922740	0	31	-1.0	-49.82	281.92	2.00	-47.82
CCCSCC(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004922741	0	34	-1.0	-50.21	317.01	2.59	-47.62
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C=C(C)C2CC2)O1	REAL250004922742	0	35	-1.0	-51.80	308.58	3.21	-48.59
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C=C2CCCC2)O1	REAL250004922743	0	35	-1.0	-53.40	306.41	3.07	-50.33
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)OC)O1	REAL250004922744	0	31	-1.0	-51.85	283.93	0.56	-51.29
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(C)=NN2C)O1	REAL250004922745	0	34	-1.0	-49.15	309.50	1.59	-47.56
CCOC(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004922746	0	37	-1.0	-52.89	322.26	2.17	-50.72
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004922747	0	37	-1.0	-51.29	323.65	3.32	-47.97
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CS(C)(=O)=O)O1	REAL250004922748	0	30	-1.0	-64.30	292.51	-2.49	-66.79
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)OC)O1	REAL250004922749	0	31	-1.0	-51.85	283.93	0.56	-51.29
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C2CC2)O1	REAL250004922750	0	37	-1.0	-49.34	318.87	3.29	-46.05
CCC1=CC=C(S(=O)(=O)[N-]C(=O)COC(C)C)O1	REAL250004922751	0	34	-1.0	-51.99	305.83	1.55	-50.44
C=CCCOCC(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004922752	0	35	-1.0	-51.25	319.87	2.18	-49.07
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CNC(=O)C2)O1	REAL250004922753	0	32	-1.0	-46.56	291.52	-1.95	-48.51
CCCOCC(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004922754	0	34	-1.0	-51.56	307.06	1.61	-49.95
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCCCOC)O1	REAL250004922755	0	37	-1.0	-48.94	327.65	1.08	-47.86
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(CC)OC)O1	REAL250004922756	0	34	-1.0	-52.26	300.59	1.23	-51.03
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=NN2C)O1	REAL250004922757	0	31	-1.0	-48.31	287.55	1.01	-47.30
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CN(C)N=C2)O1	REAL250004922758	0	34	-1.0	-52.81	313.81	1.24	-51.57
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)CC)O1	REAL250004922759	0	36	-1.0	-51.24	305.64	2.15	-49.09
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCCCC2)O1	REAL250004922760	0	40	-1.0	-50.83	323.93	3.42	-47.41
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)OC)O1	REAL250004922761	0	34	-1.0	-51.58	303.79	1.09	-50.49
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004922762	0	39	-1.0	-49.15	328.94	3.26	-45.89
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCOC2)O1	REAL250004922763	0	35	-1.0	-48.67	304.17	0.61	-48.06
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CSC=N2)O1	REAL250004922764	0	27	-1.0	-56.78	274.33	-0.34	-57.12
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004922765	0	34	-1.0	-52.65	301.99	2.65	-50.00
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)OC=N2)O1	REAL250004922766	0	30	-1.0	-55.44	285.44	-1.88	-57.32
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCCC2)O1	REAL250004922767	0	37	-1.0	-52.18	312.93	2.91	-49.27
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC=N2)O1	REAL250004922768	0	27	-1.0	-55.44	265.87	-2.73	-58.17
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CCCCC2)O1	REAL250004922769	0	38	-1.0	-50.77	326.88	3.67	-47.10
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)COC)O1	REAL250004922770	0	34	-1.0	-47.66	304.36	0.22	-47.44
C=CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004922771	0	32	-1.0	-51.88	298.46	1.39	-50.49
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2C)O1	REAL250004922772	0	34	-1.0	-53.82	311.15	1.14	-52.68
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN(CC)N=C2)O1	REAL250004922773	0	34	-1.0	-53.16	314.54	1.41	-51.75
CCCCOCC(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004922774	0	37	-1.0	-51.45	328.55	2.39	-49.06
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CSC)O1	REAL250004922775	0	34	-1.0	-47.68	314.13	2.26	-45.42
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004922776	0	31	-1.0	-49.05	285.29	1.79	-47.26
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC(C)C2)O1	REAL250004922777	0	40	-1.0	-51.27	333.99	3.62	-47.65
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CC2)O1	REAL250004922778	0	34	-1.0	-49.40	304.10	2.80	-46.60
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)C)O1	REAL250004922779	0	36	-1.0	-49.65	305.55	2.32	-47.33
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)(C)C)O1	REAL250004922780	0	39	-1.0	-49.07	317.46	2.69	-46.38
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)OC)O1	REAL250004922781	0	34	-1.0	-53.23	297.43	0.99	-52.24
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3CCC2O3)O1	REAL250004922782	0	36	-1.0	-55.13	309.14	0.91	-54.22
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004922783	0	36	-1.0	-50.26	311.15	2.52	-47.74
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)N(C)N=N2)O1	REAL250004922784	0	33	-1.0	-56.59	304.54	-0.44	-57.03
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)C)O1	REAL250004922785	0	39	-1.0	-49.72	327.71	2.92	-46.80
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC=CC2)O1	REAL250004922786	0	32	-1.0	-50.21	286.52	2.24	-47.97
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(CC)OC=N2)O1	REAL250004922787	0	33	-1.0	-55.94	305.35	-1.13	-57.07
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCOC2)O1	REAL250004922788	0	35	-1.0	-49.61	305.20	0.51	-49.10
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(C)CC2)O1	REAL250004922789	0	40	-1.0	-51.72	327.47	3.46	-48.26
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C2=CC=CO2)O1	REAL250004922790	0	34	-1.0	-52.83	311.82	2.65	-50.18
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC2)O1	REAL250004922791	0	34	-1.0	-50.28	298.89	2.53	-47.75
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)CC)O1	REAL250004922792	0	39	-1.0	-48.42	318.40	2.84	-45.58
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004922793	0	31	-1.0	-51.74	285.66	1.83	-49.91
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=CC=C2C)O1	REAL250004922794	0	33	-1.0	-51.05	299.87	1.76	-49.29
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C2CCCC2)O1	REAL250004922795	0	40	-1.0	-51.11	332.96	3.63	-47.48
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(CC)CC2)O1	REAL250004922796	0	34	-1.0	-52.82	303.84	2.43	-50.39
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CSC=C2C)O1	REAL250004922797	0	31	-1.0	-52.68	296.69	2.40	-50.28
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)C=C(C)O2)O1	REAL250004922798	0	34	-1.0	-55.50	310.84	2.26	-53.24
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CCC2)O1	REAL250004922799	0	37	-1.0	-49.63	320.71	3.31	-46.32
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COCC2)O1	REAL250004922800	0	30	-1.0	-51.96	278.74	0.33	-51.63
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(F)(F)F)O1	REAL250004922801	0	30	-1.0	-44.50	290.61	1.62	-42.88
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C2CC2)O1	REAL250004922802	0	34	-1.0	-49.93	301.48	2.60	-47.33
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2=COC=C2)O1	REAL250004922803	0	34	-1.0	-50.50	313.13	2.21	-48.29
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2C)O1	REAL250004922804	0	33	-1.0	-57.37	300.50	1.64	-55.73
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(CC)CCC2)O1	REAL250004922805	0	37	-1.0	-53.08	314.72	2.76	-50.32
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2C(C)(C)C2(C)C)O1	REAL250004922806	0	40	-1.0	-52.20	333.53	3.58	-48.62
CCOCCC(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004922807	0	34	-1.0	-47.46	306.51	0.50	-46.96
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC2)O1	REAL250004922808	0	34	-1.0	-51.94	296.24	2.29	-49.65
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004922809	0	34	-1.0	-49.33	306.79	2.57	-46.76
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CCCC3)O1	REAL250004922810	0	38	-1.0	-52.48	324.00	3.77	-48.71
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(F)(F)C2)O1	REAL250004922811	0	31	-1.0	-45.42	290.97	1.92	-43.50
CCCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(CC)O2)CC1	REAL250004922812	0	37	-1.0	-53.35	325.38	3.20	-50.15
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCCC2)O1	REAL250004922813	0	32	-1.0	-53.49	289.04	2.35	-51.14
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN(C)C=C2)O1	REAL250004922814	0	32	-1.0	-59.35	297.79	2.37	-56.98
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C=C2CCC2)O1	REAL250004922815	0	32	-1.0	-53.39	290.16	2.47	-50.92
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCCO2)O1	REAL250004922816	0	35	-1.0	-53.57	305.69	0.63	-52.94
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(CC)COC2)O1	REAL250004922817	0	35	-1.0	-52.31	305.28	0.38	-51.93
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)COC)O1	REAL250004922818	0	37	-1.0	-50.32	322.15	0.95	-49.37
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CC=CN=C2)O1	REAL250004922819	0	33	-1.0	-50.65	305.83	1.66	-48.99
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2C)O1	REAL250004922820	0	33	-1.0	-50.74	299.89	1.72	-49.02
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2(C)CC)O1	REAL250004922821	0	37	-1.0	-51.36	315.18	3.11	-48.25
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004922822	0	31	-1.0	-52.75	281.41	1.83	-50.92
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CCC3)O1	REAL250004922823	0	35	-1.0	-52.33	308.82	3.18	-49.15
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC(CC)CC)O1	REAL250004922824	0	39	-1.0	-49.97	325.47	3.10	-46.87
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=CC(F)=C2)O1	REAL250004922825	0	30	-1.0	-46.73	290.01	1.13	-45.60
CCCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(CC)O2)CCC1	REAL250004922826	0	40	-1.0	-53.90	338.60	3.59	-50.31
CCC(=CC(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1)CC	REAL250004922827	0	37	-1.0	-51.45	320.75	3.26	-48.19
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=CC(C)=C2)O1	REAL250004922828	0	33	-1.0	-51.73	305.04	1.70	-50.03
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC(C)C2)O1	REAL250004922829	0	40	-1.0	-50.22	335.24	3.74	-46.48
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C=C2CCC(C)C2)O1	REAL250004922830	0	38	-1.0	-52.64	326.30	3.71	-48.93
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C(C)C)CC2)O1	REAL250004922831	0	37	-1.0	-52.92	315.22	2.92	-50.00
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCSC2)O1	REAL250004922832	0	32	-1.0	-46.05	293.82	2.06	-43.99
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2=NN=CN2)O1	REAL250004922833	0	33	-1.0	-53.31	306.39	1.67	-51.64
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2=NNC=N2)O1	REAL250004922833	1	33	-1.0	-55.10	307.00	1.27	-53.83
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)C2)O1	REAL250004922834	0	34	-1.0	-50.80	297.45	2.35	-48.45
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC2)O1	REAL250004922835	0	31	-1.0	-51.60	281.20	1.92	-49.68
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(C)=C(C)O2)O1	REAL250004922836	0	34	-1.0	-55.65	312.57	2.18	-53.47
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004922837	0	38	-1.0	-49.24	335.18	3.97	-45.27
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C=CSC)O1	REAL250004922838	0	29	-1.0	-50.68	286.64	1.38	-49.30
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(CC)CCCC2)O1	REAL250004922839	0	40	-1.0	-51.26	326.14	4.06	-47.20
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C2CC2)C2CC2)O1	REAL250004922840	0	38	-1.0	-49.84	329.15	4.49	-45.35
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)O1	REAL250004922841	0	34	-1.0	-51.11	298.10	2.46	-48.65
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C=N2)O1	REAL250004922842	0	33	-1.0	-57.68	305.90	1.60	-56.08
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CC=C(C)O2)O1	REAL250004922843	0	34	-1.0	-52.81	313.66	2.40	-50.41
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)COC)O1	REAL250004922844	0	37	-1.0	-48.27	323.02	0.86	-47.41
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CC=CO2)O1	REAL250004922845	0	31	-1.0	-51.71	291.75	1.58	-50.13
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)SC)O1	REAL250004922846	0	34	-1.0	-52.03	311.54	2.28	-49.75
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(CC)SC)O1	REAL250004922847	0	34	-1.0	-48.01	312.88	2.33	-45.68
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCCO2)O1	REAL250004922848	0	35	-1.0	-53.48	305.23	1.85	-51.63
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)CCC2)O1	REAL250004922849	0	35	-1.0	-53.98	307.26	3.06	-50.92
CCC1=CC=C(S(=O)(=O)[N-]C(=O)COC(C)CC)O1	REAL250004922850	0	37	-1.0	-52.35	326.60	2.35	-50.00
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2(C)C)O1	REAL250004922851	0	34	-1.0	-51.11	298.10	2.46	-48.65
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C23CCC(CC2)C3)O1	REAL250004922852	0	38	-1.0	-53.41	319.60	3.28	-50.13
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)COC2)O1	REAL250004922853	0	32	-1.0	-47.19	288.16	-0.41	-47.60
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC2C)O1	REAL250004922854	0	37	-1.0	-51.60	310.06	2.85	-48.75
CCC1=CC=C(S(=O)(=O)[N-]C(=O)COC(C)(C)C)O1	REAL250004922855	0	37	-1.0	-52.58	319.86	1.94	-50.64
C#CCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004922856	0	35	-1.0	-49.37	321.26	3.31	-46.06
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(COC)CC2)O1	REAL250004922857	0	35	-1.0	-55.08	312.06	1.68	-53.40
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)N=CO2)O1	REAL250004922858	0	30	-1.0	-51.17	283.72	-1.93	-53.10
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)N=C(C)O2)O1	REAL250004922859	0	33	-1.0	-52.08	305.71	-1.19	-53.27
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)=C2CCCC2)O1	REAL250004922860	0	38	-1.0	-53.80	323.83	3.86	-49.94
C#CCOCCC(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004922861	0	33	-1.0	-48.35	312.30	1.05	-47.30
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(C)C2)O1	REAL250004922862	0	37	-1.0	-51.16	314.66	2.97	-48.19
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=[N+]([O-])C=C2)O1	REAL250004922863	0	31	-1.0	-49.15	296.03	1.47	-47.68
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2)O1	REAL250004922864	0	29	-1.0	-46.20	278.53	0.87	-45.33
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(CC)CC)O1	REAL250004922865	0	39	-1.0	-52.12	321.58	2.62	-49.50
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CCOC3)O1	REAL250004922866	0	36	-1.0	-49.30	313.76	1.19	-48.11
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCOCC2)O1	REAL250004922867	0	33	-1.0	-52.15	295.69	0.66	-51.49
CC#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004922868	0	35	-1.0	-51.70	321.59	3.49	-48.21
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCOC2)O1	REAL250004922869	0	35	-1.0	-48.01	304.56	0.24	-47.77
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2C=CCCC2)O1	REAL250004922870	0	35	-1.0	-51.17	304.58	2.91	-48.26
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(OC)CCC2)O1	REAL250004922871	0	35	-1.0	-51.13	306.37	0.54	-50.59
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CNC(C)=O)O1	REAL250004922872	0	31	-1.0	-47.67	289.64	-1.84	-49.51
C#CCCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004922873	0	38	-1.0	-50.90	342.76	4.09	-46.81
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(C)(C)C2)O1	REAL250004922874	0	40	-1.0	-51.18	335.20	3.50	-47.68
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)OC)O1	REAL250004922875	0	37	-1.0	-50.59	325.70	1.07	-49.52
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)CC)O1	REAL250004922876	0	39	-1.0	-50.22	323.73	2.95	-47.27
C=CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(CC)O2)CCC1	REAL250004922877	0	38	-1.0	-51.89	328.34	3.40	-48.49
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004922878	0	32	-1.0	-50.87	299.76	2.53	-48.34
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C)CC2)O1	REAL250004922879	0	34	-1.0	-49.72	302.19	2.48	-47.24
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)CC)O1	REAL250004922880	0	36	-1.0	-49.33	307.44	2.50	-46.83
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCCCC2)O1	REAL250004922881	0	40	-1.0	-52.11	326.52	3.34	-48.77
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)O1	REAL250004922882	0	31	-1.0	-51.46	282.88	1.92	-49.54
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2=CC=CN2)O1	REAL250004922883	0	33	-1.0	-54.25	306.05	1.86	-52.39
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC(C)=C2)O1	REAL250004922884	0	31	-1.0	-53.98	293.26	1.58	-52.40
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=NNC=C2)O1	REAL250004922885	0	31	-1.0	-57.42	290.07	-0.10	-57.52
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2(C)C(C)C)O1	REAL250004922886	0	40	-1.0	-52.12	330.95	3.40	-48.72
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2COC(C)C2)O1	REAL250004922887	0	35	-1.0	-47.88	305.90	0.55	-47.33
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)C(C)C)O1	REAL250004922888	0	33	-1.0	-49.68	298.25	1.77	-47.91
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=NN2CC)O1	REAL250004922889	0	34	-1.0	-48.60	309.36	1.86	-46.74
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCCCCC2)O1	REAL250004922890	0	38	-1.0	-54.01	319.61	3.65	-50.36
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=COC=C2)O1	REAL250004922891	0	31	-1.0	-51.05	291.73	1.41	-49.64
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCN2C=CN=N2)O1	REAL250004922892	0	33	-1.0	-48.93	307.19	0.20	-48.73
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(OC)C(C)C)O1	REAL250004922893	0	37	-1.0	-52.08	317.77	2.32	-49.76
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC2(C)C)O1	REAL250004922894	0	40	-1.0	-52.39	329.70	3.35	-49.04
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CCCC2)O1	REAL250004922895	0	34	-1.0	-49.66	301.46	2.37	-47.29
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC(CC)=N2)O1	REAL250004922896	0	33	-1.0	-55.24	309.34	-1.23	-56.47
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)O1	REAL250004922897	0	31	-1.0	-51.52	282.88	1.92	-49.60
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2C=CCCC2)O1	REAL250004922898	0	38	-1.0	-52.00	323.12	3.63	-48.37
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC(C)=O)O1	REAL250004922899	0	35	-1.0	-58.04	317.07	1.93	-56.11
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCCC2C)O1	REAL250004922900	0	40	-1.0	-50.57	328.47	3.49	-47.08
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=NC=N2)O1	REAL250004922901	0	29	-1.0	-51.62	279.45	0.77	-50.85
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(F)C2)O1	REAL250004922902	0	34	-1.0	-50.45	300.52	2.42	-48.03
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CCC2)O1	REAL250004922903	0	31	-1.0	-49.77	284.17	1.78	-47.99
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C(F)F)O1	REAL250004922904	0	31	-1.0	-50.44	294.12	2.14	-48.30
CCCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004922905	0	39	-1.0	-50.13	332.65	3.30	-46.83
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=NN2C)O1	REAL250004922906	0	30	-1.0	-44.19	282.57	-0.40	-44.59
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)OC)O1	REAL250004922907	0	37	-1.0	-52.87	313.53	1.74	-51.13
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NC=CS2)O1	REAL250004922908	0	27	-1.0	-53.11	275.06	-0.21	-53.32
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C#N)O1	REAL250004922909	0	34	-1.0	-42.16	303.46	1.97	-40.19
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(CC)OC)O1	REAL250004922910	0	37	-1.0	-50.17	314.02	0.71	-49.46
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(CC)OC=C2)O1	REAL250004922911	0	34	-1.0	-53.69	310.84	2.33	-51.36
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)N(C)C=C2)O1	REAL250004922912	0	35	-1.0	-59.93	312.99	2.83	-57.10
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(F)F)O1	REAL250004922913	0	30	-1.0	-48.63	285.14	1.50	-47.13
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004922914	0	34	-1.0	-53.28	302.39	2.52	-50.76
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2OCCO2)O1	REAL250004922915	0	33	-1.0	-52.33	298.11	-0.03	-52.36
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(OC)C2CC2)O1	REAL250004922916	0	35	-1.0	-51.53	313.78	2.27	-49.26
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=NC(C)=C2)O1	REAL250004922917	0	33	-1.0	-50.31	305.39	1.69	-48.62
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C(F)F)O1	REAL250004922918	0	33	-1.0	-46.39	301.04	1.85	-44.54
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCOC2)O1	REAL250004922919	0	35	-1.0	-49.91	305.23	0.53	-49.38
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(SC)CC2)O1	REAL250004922920	0	32	-1.0	-50.02	305.40	2.42	-47.60
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)CC)O1	REAL250004922921	0	39	-1.0	-49.44	329.78	3.18	-46.26
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C2)O1	REAL250004922922	0	37	-1.0	-51.13	318.01	2.85	-48.28
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CSC(C)=C2)O1	REAL250004922923	0	31	-1.0	-54.01	301.64	2.52	-51.49
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)C(C)=CO2)O1	REAL250004922924	0	34	-1.0	-54.89	310.30	2.11	-52.78
CCC1=CC=C(S(=O)(=O)[N-]C(=O)COC(F)F)O1	REAL250004922925	0	28	-1.0	-49.82	275.30	0.20	-49.62
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN(C)N=C2)O1	REAL250004922926	0	30	-1.0	-52.56	287.37	-1.12	-53.68
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)OC=C2C)O1	REAL250004922927	0	34	-1.0	-55.79	314.90	2.17	-53.62
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC=CCC2)O1	REAL250004922928	0	38	-1.0	-51.07	321.37	3.25	-47.82
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)SC=C2)O1	REAL250004922929	0	31	-1.0	-52.56	296.74	2.49	-50.07
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC3CC32)O1	REAL250004922930	0	38	-1.0	-50.09	324.39	3.85	-46.24
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CC)O1	REAL250004922931	0	34	-1.0	-51.65	304.28	2.69	-48.96
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2(F)F)O1	REAL250004922932	0	28	-1.0	-49.11	274.50	1.40	-47.71
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C2CCC2)O1	REAL250004922933	0	40	-1.0	-52.30	330.04	3.36	-48.94
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CSC(F)F)O1	REAL250004922934	0	28	-1.0	-48.41	287.20	1.30	-47.11
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CC(C)C)O1	REAL250004922935	0	40	-1.0	-51.68	345.04	4.01	-47.67
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004922936	0	36	-1.0	-48.38	320.01	1.13	-47.25
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC(C)C)O1	REAL250004922937	0	39	-1.0	-49.47	333.05	3.30	-46.17
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NSC=C2)O1	REAL250004922938	0	27	-1.0	-55.14	273.60	0.19	-54.95
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC2CC)O1	REAL250004922939	0	40	-1.0	-52.53	330.26	3.52	-49.01
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004922940	0	33	-1.0	-54.23	311.56	2.05	-52.18
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004922941	0	34	-1.0	-51.54	302.15	2.54	-49.00
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2CCOC2)O1	REAL250004922942	0	36	-1.0	-52.44	320.65	1.15	-51.29
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCCC2C)O1	REAL250004922943	0	40	-1.0	-52.21	327.80	3.70	-48.51
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004922944	0	34	-1.0	-50.20	300.18	2.06	-48.14
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CSC2CC2)O1	REAL250004922945	0	32	-1.0	-50.58	306.10	2.60	-47.98
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)O1	REAL250004922946	0	35	-1.0	-51.84	315.18	3.49	-48.35
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN(CC)N=C2)O1	REAL250004922947	0	33	-1.0	-52.68	309.18	-0.28	-52.96
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004922948	0	37	-1.0	-50.82	320.57	2.75	-48.07
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2CC)O1	REAL250004922949	0	34	-1.0	-51.13	298.81	2.69	-48.44
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)(F)F)O1	REAL250004922950	0	33	-1.0	-55.02	299.08	1.91	-53.11
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=NN2CC)O1	REAL250004922951	0	33	-1.0	-44.52	304.38	0.46	-44.06
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC#N)O1	REAL250004922952	0	31	-1.0	-53.08	293.34	1.75	-51.33
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C#N)CC2)O1	REAL250004922953	0	32	-1.0	-57.48	298.95	2.09	-55.39
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(C)=CS2)O1	REAL250004922954	0	31	-1.0	-52.81	301.43	2.45	-50.36
CCCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004922955	0	37	-1.0	-52.42	322.09	2.00	-50.42
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2)O1	REAL250004922956	0	31	-1.0	-61.02	292.47	0.51	-60.51
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004922957	0	37	-1.0	-51.51	325.78	3.46	-48.05
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=CS2)O1	REAL250004922958	0	27	-1.0	-50.73	274.76	-0.08	-50.81
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)OC(C)=N2)O1	REAL250004922959	0	33	-1.0	-56.01	305.85	-1.17	-57.18
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC2CC2)O1	REAL250004922960	0	37	-1.0	-49.47	325.59	3.58	-45.89
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C2CC2)O1	REAL250004922961	0	40	-1.0	-48.18	327.88	3.61	-44.57
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC2C)O1	REAL250004922962	0	34	-1.0	-50.01	301.26	2.64	-47.37
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=N2)O1	REAL250004922963	0	30	-1.0	-55.73	287.98	-0.97	-56.70
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=CN2C)O1	REAL250004922964	0	31	-1.0	-52.19	287.73	2.37	-49.82
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004922965	0	35	-1.0	-49.41	314.88	2.74	-46.67
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CCOC2)O1	REAL250004922966	0	32	-1.0	-48.09	291.17	-0.23	-48.32
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(CCF)CC2)O1	REAL250004922967	0	34	-1.0	-50.12	310.47	2.57	-47.55
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C2CC2)O1	REAL250004922968	0	37	-1.0	-51.69	314.95	2.92	-48.77
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C)CCCC2)O1	REAL250004922969	0	40	-1.0	-49.58	328.68	3.56	-46.02
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCCCCC#N)O1	REAL250004922970	0	37	-1.0	-54.59	336.33	3.31	-51.28
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC(C)CC2)O1	REAL250004922971	0	38	-1.0	-53.13	325.22	3.68	-49.45
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C)N=N2)O1	REAL250004922972	0	32	-1.0	-56.19	301.14	0.47	-55.72
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)O1	REAL250004922973	0	36	-1.0	-55.40	309.16	0.90	-54.50
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C2CCC2)O1	REAL250004922974	0	37	-1.0	-50.63	317.84	3.12	-47.51
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2C)O1	REAL250004922975	0	34	-1.0	-61.48	310.92	1.19	-60.29
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)C=NN2C)O1	REAL250004922976	0	34	-1.0	-48.82	305.93	1.70	-47.12
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])O1	REAL250004922977	0	30	-1.0	-45.77	290.45	1.61	-44.16
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3C=CC2C3)O1	REAL250004922978	0	36	-1.0	-51.76	309.55	3.21	-48.55
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC3CC3C2)O1	REAL250004922979	0	38	-1.0	-50.73	320.28	3.65	-47.08
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CC3)O1	REAL250004922980	0	32	-1.0	-52.05	293.95	2.72	-49.33
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC2(F)F)O1	REAL250004922981	0	31	-1.0	-50.18	292.10	2.11	-48.07
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)=C2CCC2)O1	REAL250004922982	0	32	-1.0	-51.66	296.47	2.54	-49.12
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCCC2C)O1	REAL250004922983	0	40	-1.0	-50.57	322.82	3.42	-47.15
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC2F)O1	REAL250004922984	0	31	-1.0	-55.59	285.89	2.02	-53.57
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004922985	0	37	-1.0	-49.97	316.59	2.61	-47.36
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3(CCC3)C2)O1	REAL250004922986	0	38	-1.0	-51.20	326.57	3.60	-47.60
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN(CC)C=C2)O1	REAL250004922987	0	34	-1.0	-61.36	313.78	1.37	-59.99
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CC2)O1	REAL250004922988	0	28	-1.0	-49.69	268.16	1.30	-48.39
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2CCCC2)O1	REAL250004922989	0	38	-1.0	-51.88	329.89	3.73	-48.15
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(OC)CC2)O1	REAL250004922990	0	32	-1.0	-50.04	291.86	0.42	-49.62
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(=O)C2)O1	REAL250004922991	0	33	-1.0	-47.98	298.02	1.47	-46.51
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=NN(C)C=C2)O1	REAL250004922992	0	34	-1.0	-59.40	313.02	1.22	-58.18
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(CF)CCC2)O1	REAL250004922993	0	34	-1.0	-54.22	300.72	2.66	-51.56
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(OC)O2)O1	REAL250004922994	0	32	-1.0	-51.50	304.02	1.22	-50.28
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCCCC#N)O1	REAL250004922995	0	34	-1.0	-50.35	314.83	2.53	-47.82
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(CF)CC2)O1	REAL250004922996	0	31	-1.0	-47.18	285.93	2.00	-45.18
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H](C)CC2)O1	REAL250004922997	0	40	-1.0	-50.86	334.00	3.62	-47.24
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2CCC2)O1	REAL250004922998	0	38	-1.0	-52.36	331.17	3.99	-48.37
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC3)O1	REAL250004922999	0	33	-1.0	-49.18	297.74	0.50	-48.68
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004923000	0	39	-1.0	-51.43	327.14	2.91	-48.52
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C=C(C)C(C)(C)C)O1	REAL250004923001	0	40	-1.0	-52.12	334.57	3.42	-48.70
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3CC3C2)O1	REAL250004923002	0	35	-1.0	-51.70	304.26	3.07	-48.63
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC3CC32)O1	REAL250004923003	0	38	-1.0	-51.31	320.24	3.57	-47.74
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=C(C)C=CO2)O1	REAL250004923004	0	34	-1.0	-52.48	312.30	2.22	-50.26
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC2(C)C)O1	REAL250004923005	0	37	-1.0	-52.01	315.79	2.72	-49.29
CCC1=CC=C(S(=O)(=O)[N-]C(=O)COCC(F)F)O1	REAL250004923006	0	31	-1.0	-57.18	298.57	1.12	-56.06
CCCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004923007	0	34	-1.0	-51.46	307.15	2.61	-48.85
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2F)O1	REAL250004923008	0	30	-1.0	-61.32	289.01	1.04	-60.28
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC=C2C)O1	REAL250004923009	0	31	-1.0	-53.84	290.21	1.44	-52.40
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(COC)OC)O1	REAL250004923010	0	35	-1.0	-50.10	314.43	0.00	-50.10
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(OC)C2)O1	REAL250004923011	0	35	-1.0	-53.37	311.18	0.71	-52.66
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CF)O1	REAL250004923012	0	30	-1.0	-44.86	277.32	1.24	-43.62
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2COC(=O)N2)O1	REAL250004923013	0	30	-1.0	-48.49	283.37	-2.94	-51.43
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CN2C=NC=C2C)O1	REAL250004923014	0	34	-1.0	-50.05	312.91	3.02	-47.03
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CN2C=[NH+]C=C2C)O1	REAL250004923014	1	35	0.0	-46.50	315.28	3.50	-43.00
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3COC[C@@H]32)O1	REAL250004923015	0	33	-1.0	-50.91	297.16	0.63	-50.28
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)O1	REAL250004923016	0	35	-1.0	-50.86	305.42	3.09	-47.77
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)O1	REAL250004923017	0	35	-1.0	-50.74	310.07	3.14	-47.60
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CN2N=CC=C2C)O1	REAL250004923018	0	34	-1.0	-53.62	312.97	1.35	-52.27
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CON=C2C)O1	REAL250004923019	0	30	-1.0	-47.30	285.09	0.81	-46.49
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CON=C2CC)O1	REAL250004923020	0	33	-1.0	-47.70	306.59	1.54	-46.16
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)O2)O1	REAL250004923021	0	31	-1.0	-50.91	289.31	1.74	-49.17
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC2CCCC3)O1	REAL250004923022	0	38	-1.0	-53.67	320.57	3.58	-50.09
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004923023	0	37	-1.0	-53.66	319.29	1.92	-51.74
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C3CC3)C2)O1	REAL250004923024	0	38	-1.0	-52.49	330.33	3.93	-48.56
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2C(C)C2C2CC2)O1	REAL250004923025	0	38	-1.0	-52.73	333.21	3.98	-48.75
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC23CC3)O1	REAL250004923026	0	38	-1.0	-52.92	324.60	3.53	-49.39
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C#N)(CC)CC)O1	REAL250004923027	0	37	-1.0	-48.55	322.69	2.21	-46.34
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=N2)O1	REAL250004923028	0	29	-1.0	-55.92	279.49	-0.14	-56.06
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C=CCOC)O1	REAL250004923029	0	32	-1.0	-52.51	297.92	0.11	-52.40
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC(C#N)=C2)O1	REAL250004923030	0	29	-1.0	-46.09	292.17	1.27	-44.82
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NOC=C2C)O1	REAL250004923031	0	30	-1.0	-56.46	284.34	0.66	-55.80
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2C2CC2C)O1	REAL250004923032	0	38	-1.0	-52.42	330.60	3.95	-48.47
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN(C)N=N2)O1	REAL250004923033	0	29	-1.0	-53.75	282.29	-1.56	-55.31
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CN=C(C)O2)O1	REAL250004923034	0	33	-1.0	-52.56	308.41	-0.95	-53.51
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(C)=CO2)O1	REAL250004923035	0	31	-1.0	-54.20	292.93	1.45	-52.75
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)N=CN2)O1	REAL250004923036	0	31	-1.0	-51.22	287.76	0.81	-50.41
CCCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004923037	0	39	-1.0	-49.54	327.01	3.79	-45.75
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2C3(CC3)C23CC3)O1	REAL250004923038	0	36	-1.0	-53.85	326.44	4.20	-49.65
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC=CCC2)O1	REAL250004923039	0	38	-1.0	-50.26	319.17	3.51	-46.75
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]2C[C@H]2C2CC2)O1	REAL250004923040	0	38	-1.0	-50.15	335.49	4.27	-45.88
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004923041	0	37	-1.0	-47.79	312.84	2.75	-45.04
CCC1=CC=C(S(=O)(=O)[N-]C(=O)COC2CC2)O1	REAL250004923042	0	32	-1.0	-52.54	295.93	1.59	-50.95
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)CO2)O1	REAL250004923043	0	35	-1.0	-53.56	307.92	1.71	-51.85
C=C1CCC(C(=O)[N-]S(=O)(=O)C2=CC=C(CC)O2)CC1	REAL250004923044	0	38	-1.0	-50.19	325.53	3.45	-46.74
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C3CC3)CCC2)O1	REAL250004923045	0	38	-1.0	-52.42	320.63	3.66	-48.76
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)O1	REAL250004923046	0	35	-1.0	-52.02	305.66	3.46	-48.56
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CC[C@H]2C)O1	REAL250004923047	0	38	-1.0	-51.59	323.19	3.42	-48.17
C#CCSCC(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004923048	0	30	-1.0	-51.64	301.28	2.31	-49.33
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NC=CC=N2)O1	REAL250004923049	0	29	-1.0	-60.59	280.09	0.15	-60.44
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2C3CCC(=O)C32)O1	REAL250004923050	0	34	-1.0	-51.28	299.76	2.02	-49.26
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CON=C2)O1	REAL250004923051	0	30	-1.0	-48.90	285.98	0.85	-48.05
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCN2C=NN=N2)O1	REAL250004923052	0	32	-1.0	-47.68	301.92	0.62	-47.06
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)O1	REAL250004923053	0	35	-1.0	-53.70	306.96	3.03	-50.67
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC=CCC2)O1	REAL250004923054	0	38	-1.0	-50.52	323.06	3.64	-46.88
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)C=CCC2)O1	REAL250004923055	0	35	-1.0	-50.89	306.44	2.76	-48.13
CCCCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(CC)O2)CC1	REAL250004923056	0	40	-1.0	-53.84	346.88	3.98	-49.86
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=NOC(C)=C2)O1	REAL250004923057	0	33	-1.0	-57.51	307.15	1.64	-55.87
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CC(C)=NO2)O1	REAL250004923058	0	33	-1.0	-51.08	307.92	1.63	-49.45
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004923059	0	37	-1.0	-49.46	321.87	3.06	-46.40
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(F)O2)O1	REAL250004923060	0	28	-1.0	-48.32	277.47	0.87	-47.45
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC=CC2)O1	REAL250004923061	0	35	-1.0	-50.86	305.96	2.78	-48.08
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CN(C)N=N2)O1	REAL250004923062	0	33	-1.0	-62.69	307.03	0.00	-62.69
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)N2C=NN=N2)O1	REAL250004923063	0	32	-1.0	-41.86	297.27	0.10	-41.76
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(=O)NC)O1	REAL250004923064	0	34	-1.0	-50.95	310.60	-1.22	-52.17
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3CCCO[C@H]32)O1	REAL250004923065	0	36	-1.0	-51.61	313.02	1.31	-50.30
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CC2(C)C)O1	REAL250004923066	0	40	-1.0	-49.69	344.12	3.94	-45.75
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3CCCC32)O1	REAL250004923067	0	38	-1.0	-51.49	315.54	3.48	-48.01
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCCOCC2)O1	REAL250004923068	0	36	-1.0	-52.12	311.54	1.36	-50.76
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2(C)CC2)O1	REAL250004923069	0	37	-1.0	-49.61	320.44	3.16	-46.45
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC2F)O1	REAL250004923070	0	31	-1.0	-49.66	284.34	1.84	-47.82
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CON=C2C)O1	REAL250004923071	0	33	-1.0	-49.88	307.81	1.44	-48.44
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(OC)CC2)O1	REAL250004923072	0	35	-1.0	-52.59	313.18	1.46	-51.13
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)O1	REAL250004923073	0	31	-1.0	-53.79	289.52	2.06	-51.73
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)CF)O1	REAL250004923074	0	33	-1.0	-45.27	296.42	1.75	-43.52
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC=CCO2)O1	REAL250004923075	0	33	-1.0	-52.92	297.05	1.72	-51.20
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC(F)C2)O1	REAL250004923076	0	34	-1.0	-48.63	305.53	2.62	-46.01
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004923077	0	37	-1.0	-49.47	328.14	3.23	-46.24
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)O1	REAL250004923078	0	29	-1.0	-46.20	282.48	1.67	-44.53
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-])O1	REAL250004923079	0	32	-1.0	-51.35	301.58	1.64	-49.71
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)O1	REAL250004923080	0	29	-1.0	-58.51	278.47	1.55	-56.96
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004923081	0	34	-1.0	-49.11	306.90	2.45	-46.66
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(CC)C(C)C)O1	REAL250004923082	0	39	-1.0	-49.55	321.86	3.57	-45.98
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C=C(C)C(C)C)O1	REAL250004923083	0	37	-1.0	-51.65	318.97	3.03	-48.62
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2=CON=C2)O1	REAL250004923084	0	33	-1.0	-48.60	307.37	1.65	-46.95
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2C3CCOCC32)O1	REAL250004923085	0	36	-1.0	-55.30	305.54	2.58	-52.72
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)=C2CC2)O1	REAL250004923086	0	32	-1.0	-53.35	295.88	2.79	-50.56
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(CC)N=CO2)O1	REAL250004923087	0	33	-1.0	-51.58	305.21	-1.20	-52.78
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC(C)(C)C2)O1	REAL250004923088	0	40	-1.0	-52.81	331.89	3.23	-49.58
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(F)C2)O1	REAL250004923089	0	31	-1.0	-48.15	284.33	1.84	-46.31
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)CC)O1	REAL250004923090	0	30	-1.0	-47.92	278.95	1.27	-46.65
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC(C)C2)O1	REAL250004923091	0	37	-1.0	-52.30	311.71	2.73	-49.57
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CNC=C2CC)O1	REAL250004923092	0	35	-1.0	-59.42	315.75	2.09	-57.33
C#CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(CC)O2)CCCC1	REAL250004923093	0	36	-1.0	-52.72	319.18	3.26	-49.46
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC(C#N)C2)O1	REAL250004923094	0	35	-1.0	-48.65	312.77	2.36	-46.29
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CC=NN2C)O1	REAL250004923095	0	34	-1.0	-50.82	311.26	0.96	-49.86
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)OCC2)O1	REAL250004923096	0	33	-1.0	-51.66	295.64	1.14	-50.52
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CN2CC)O1	REAL250004923097	0	35	-1.0	-54.72	313.64	3.67	-51.05
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(N)=O)O1	REAL250004923098	0	31	-1.0	-50.58	288.66	-2.71	-53.29
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2F)O1	REAL250004923099	0	28	-1.0	-46.69	268.30	1.34	-45.35
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CN2N=CN=N2)O1	REAL250004923100	0	29	-1.0	-50.68	281.31	-0.37	-51.05
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCC=C(C)C)O1	REAL250004923101	0	37	-1.0	-49.47	324.66	3.23	-46.24
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC(=O)C2)O1	REAL250004923102	0	36	-1.0	-54.99	315.68	1.98	-53.01
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2CC2)O1	REAL250004923103	0	32	-1.0	-51.95	296.55	2.65	-49.30
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)CC2CC2)O1	REAL250004923104	0	34	-1.0	-48.20	310.86	2.83	-45.37
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2COC(=O)N2)O1	REAL250004923105	0	30	-1.0	-48.53	283.41	-2.94	-51.47
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2COC(=O)N2)O1	REAL250004923106	0	30	-1.0	-48.46	283.37	-2.93	-51.39
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC(CC)C2CC2)O1	REAL250004923107	0	40	-1.0	-50.22	339.52	3.96	-46.26
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)=CC2CC2)O1	REAL250004923108	0	35	-1.0	-52.99	312.34	3.36	-49.63
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCOC2CC2)O1	REAL250004923109	0	35	-1.0	-47.61	316.88	1.28	-46.33
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@](O)(C#N)C2)O1	REAL250004923110	0	33	-1.0	-48.24	309.01	-1.36	-49.60
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC(F)C2)O1	REAL250004923111	0	34	-1.0	-47.74	303.49	2.39	-45.35
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC(C)C2)O1	REAL250004923112	0	40	-1.0	-53.03	333.94	3.50	-49.53
CCSC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004923113	0	34	-1.0	-51.77	314.06	2.35	-49.42
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)(CC)C2)O1	REAL250004923114	0	40	-1.0	-51.19	335.13	3.47	-47.72
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C(F)F)O1	REAL250004923115	0	33	-1.0	-48.30	300.62	2.06	-46.24
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)O1	REAL250004923116	0	31	-1.0	-51.46	282.88	1.92	-49.54
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN(CC)C=N2)O1	REAL250004923117	0	33	-1.0	-63.73	308.79	1.98	-61.75
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)CC(C)C)O1	REAL250004923118	0	36	-1.0	-48.42	315.90	2.52	-45.90
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004923119	0	31	-1.0	-47.57	302.31	2.32	-45.25
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CC2CCC2)O1	REAL250004923120	0	40	-1.0	-50.61	337.61	3.82	-46.79
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC2CCC2)O1	REAL250004923121	0	40	-1.0	-49.54	342.21	4.09	-45.45
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004923122	0	40	-1.0	-48.07	333.33	3.45	-44.62
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC(CC)OC)O1	REAL250004923123	0	37	-1.0	-50.97	319.57	1.74	-49.23
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(=O)C2(C)C)O1	REAL250004923124	0	36	-1.0	-44.92	316.54	1.94	-42.98
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C(C)C)O1	REAL250004923125	0	37	-1.0	-51.95	323.35	3.24	-48.71
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)OC3)O1	REAL250004923126	0	36	-1.0	-49.59	316.95	0.90	-48.69
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C2)CO3)O1	REAL250004923127	0	33	-1.0	-54.50	295.14	0.40	-54.10
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)O1	REAL250004923128	0	35	-1.0	-50.38	304.98	2.90	-47.48
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC(=O)C2)O1	REAL250004923129	0	33	-1.0	-50.25	301.63	1.61	-48.64
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C(C)C)C2)O1	REAL250004923130	0	40	-1.0	-51.26	339.52	3.71	-47.55
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CN=CN=C2)O1	REAL250004923131	0	32	-1.0	-48.82	300.63	1.46	-47.36
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)CC#N)O1	REAL250004923132	0	34	-1.0	-43.48	308.45	1.85	-41.63
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)CO3)O1	REAL250004923133	0	36	-1.0	-53.88	316.89	0.94	-52.94
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)(F)C2)O1	REAL250004923134	0	34	-1.0	-47.97	305.16	2.44	-45.53
CCSCC(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004923135	0	31	-1.0	-50.63	295.51	1.79	-48.84
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(C)O2)O1	REAL250004923136	0	35	-1.0	-54.40	308.24	1.82	-52.58
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C23CCC(CO2)C3)O1	REAL250004923137	0	36	-1.0	-55.34	311.30	0.96	-54.38
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C#N)CC2(C)C)O1	REAL250004923138	0	35	-1.0	-47.89	316.88	2.67	-45.22
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]2CC=CCC2)O1	REAL250004923139	0	38	-1.0	-50.49	322.85	3.65	-46.84
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC=C(C)CC2)O1	REAL250004923140	0	38	-1.0	-50.52	325.92	3.52	-47.00
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC23CC(C2)C3)O1	REAL250004923141	0	35	-1.0	-51.20	304.76	3.17	-48.03
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2CCCO2)O1	REAL250004923142	0	36	-1.0	-53.21	321.15	1.32	-51.89
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004923143	0	35	-1.0	-52.02	320.83	3.28	-48.74
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC=CC2)O1	REAL250004923144	0	35	-1.0	-50.38	307.02	2.99	-47.39
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCCCCF)O1	REAL250004923145	0	36	-1.0	-50.41	322.07	2.93	-47.48
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(=O)CO2)O1	REAL250004923146	0	31	-1.0	-49.09	290.07	0.11	-48.98
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CN2N=NN=C2C)O1	REAL250004923147	0	32	-1.0	-51.62	301.85	-0.13	-51.75
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CN=NN2C)O1	REAL250004923148	0	33	-1.0	-50.81	305.38	-0.23	-51.04
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](F)C3)O1	REAL250004923149	0	32	-1.0	-54.46	296.56	2.53	-51.93
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NC=C(F)C=N2)O1	REAL250004923150	0	29	-1.0	-53.18	286.52	0.22	-52.96
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CN2N=NC(C)=N2)O1	REAL250004923151	0	32	-1.0	-51.69	303.30	-0.51	-52.20
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC3CC3C2)O1	REAL250004923152	0	38	-1.0	-50.43	324.52	3.85	-46.58
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCCOC2)O1	REAL250004923153	0	33	-1.0	-51.84	295.68	0.67	-51.17
C=CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(CC)O2)CCC1	REAL250004923154	0	35	-1.0	-52.93	306.02	3.05	-49.88
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C23CCC(C2)OC3)O1	REAL250004923155	0	36	-1.0	-49.91	311.06	0.86	-49.05
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H](C)C3)O1	REAL250004923156	0	35	-1.0	-53.11	309.60	3.05	-50.06
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2COC(=O)O2)O1	REAL250004923157	0	29	-1.0	-49.75	279.59	0.90	-48.85
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)OC)O1	REAL250004923158	0	31	-1.0	-51.86	283.93	0.55	-51.31
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)O1	REAL250004923159	0	35	-1.0	-52.55	300.33	2.90	-49.65
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC=N2)O1	REAL250004923160	0	33	-1.0	-58.06	305.95	1.62	-56.44
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN(C)C(C)=C2)O1	REAL250004923161	0	34	-1.0	-61.68	311.80	0.99	-60.69
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](OC)C3)O1	REAL250004923162	0	36	-1.0	-56.89	323.34	1.42	-55.47
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC3(CC3)C2)O1	REAL250004923163	0	38	-1.0	-50.44	331.26	3.92	-46.52
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)O1	REAL250004923164	0	28	-1.0	-49.73	272.99	1.45	-48.28
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)O1	REAL250004923165	0	28	-1.0	-49.49	272.99	1.45	-48.04
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](C)C3)O1	REAL250004923166	0	35	-1.0	-53.72	310.95	3.09	-50.63
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)O2)O1	REAL250004923167	0	31	-1.0	-55.89	289.32	1.74	-54.15
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)C2CCC2)O1	REAL250004923168	0	34	-1.0	-49.20	303.23	2.53	-46.67
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C2)OC3)O1	REAL250004923169	0	33	-1.0	-49.50	295.36	0.25	-49.25
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)O1	REAL250004923170	0	34	-1.0	-50.72	294.22	2.38	-48.34
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCO[C@H]2C)O1	REAL250004923171	0	35	-1.0	-52.58	303.22	0.41	-52.17
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C(F)F)O1	REAL250004923172	0	31	-1.0	-49.64	288.50	2.23	-47.41
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C#N)CC(=O)C2)O1	REAL250004923173	0	31	-1.0	-43.82	299.80	1.00	-42.82
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)C#N)O1	REAL250004923174	0	37	-1.0	-50.95	327.00	2.53	-48.42
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC(=O)C2)O1	REAL250004923175	0	36	-1.0	-51.75	317.49	2.20	-49.55
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)C=CCCC2)O1	REAL250004923176	0	38	-1.0	-52.15	321.21	3.30	-48.85
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C3CCC3)CC2)O1	REAL250004923177	0	38	-1.0	-53.55	323.63	3.72	-49.83
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)F)O1	REAL250004923178	0	36	-1.0	-49.22	316.52	2.55	-46.67
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CN2C=NC=N2)O1	REAL250004923179	0	30	-1.0	-54.95	285.96	2.33	-52.62
C#CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004923180	0	30	-1.0	-53.65	291.34	1.35	-52.30
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004923181	0	30	-1.0	-52.93	284.37	2.41	-50.52
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)O1	REAL250004923182	0	29	-1.0	-48.99	275.45	-3.18	-52.17
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2C3C4CC2CC43)O1	REAL250004923183	0	36	-1.0	-53.29	308.56	3.40	-49.89
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2CCC2)O1	REAL250004923184	0	35	-1.0	-51.88	312.98	3.18	-48.70
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN(C)C(C)=C2)O1	REAL250004923185	0	35	-1.0	-61.00	316.97	2.84	-58.16
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=C(C)O2)O1	REAL250004923186	0	30	-1.0	-51.37	287.74	-1.80	-53.17
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C2=CC=CO2)C=C1	REAL250004923187	0	34	-1.0	-52.87	311.20	3.85	-49.02
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C2CC2)C=C1	REAL250004923188	0	34	-1.0	-49.87	301.67	4.34	-45.53
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)CC(C)C)C=C1	REAL250004923189	0	39	-1.0	-48.04	329.38	4.88	-43.16
CCCCCC(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004923190	0	42	-1.0	-48.22	355.64	5.88	-42.34
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C2=COC=C2)C=C1	REAL250004923191	0	34	-1.0	-53.53	311.52	3.85	-49.68
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C2CCC2)C=C1	REAL250004923192	0	37	-1.0	-49.88	317.88	4.84	-45.04
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C2CCCC2)C=C1	REAL250004923193	0	40	-1.0	-49.98	334.21	5.42	-44.56
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)CC(C)(C)C)C=C1	REAL250004923194	0	42	-1.0	-46.75	344.34	5.34	-41.41
CCOCC(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004923195	0	37	-1.0	-51.06	325.73	3.77	-47.29
CC(C)=CC(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004923196	0	37	-1.0	-50.45	320.85	4.81	-45.64
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)CCC(C)C)C=C1	REAL250004923197	0	42	-1.0	-48.51	351.72	5.61	-42.90
COCCCC(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004923198	0	40	-1.0	-49.92	346.32	3.39	-46.53
CCOC(C)C(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004923199	0	40	-1.0	-51.81	345.95	4.47	-47.34
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C2CC2C)C=C1	REAL250004923200	0	37	-1.0	-50.62	323.04	5.01	-45.61
CCC(CC)C(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004923201	0	42	-1.0	-48.55	345.96	6.08	-42.47
CSCC(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004923202	0	34	-1.0	-49.43	314.21	3.98	-45.45
CCC(C)C(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004923203	0	39	-1.0	-49.15	329.82	4.85	-44.30
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C(C)(C)C)C=C1	REAL250004923204	0	39	-1.0	-49.28	331.58	4.75	-44.53
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C(C)C)C=C1	REAL250004923205	0	36	-1.0	-48.47	311.70	4.21	-44.26
CCCCC(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004923206	0	39	-1.0	-48.33	334.15	5.10	-43.23
CCCC(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004923207	0	36	-1.0	-48.24	312.65	4.31	-43.93
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)CC2CC2)C=C1	REAL250004923208	0	37	-1.0	-48.92	322.08	5.08	-43.84
COC(C)C(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004923209	0	37	-1.0	-51.30	323.86	3.56	-47.74
COC(C)C(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004923210	0	37	-1.0	-51.30	323.86	3.56	-47.74
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)COC(C)C)C=C1	REAL250004923211	0	40	-1.0	-51.35	346.00	4.51	-46.84
CCCOCC(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004923212	0	40	-1.0	-50.94	347.22	4.57	-46.37
CCC(OC)C(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004923213	0	40	-1.0	-50.22	345.43	4.33	-45.89
CCC(C)(C)C(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004923214	0	42	-1.0	-50.25	345.81	5.24	-45.01
COC(C)CC(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004923215	0	40	-1.0	-50.30	343.96	4.10	-46.20
CCC=C(C)C(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004923216	0	40	-1.0	-51.65	342.16	5.74	-45.91
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C2=COC=N2)C=C1	REAL250004923217	0	33	-1.0	-53.77	306.03	0.37	-53.40
COCC(C)C(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004923218	0	40	-1.0	-46.64	344.53	3.31	-43.33
C=CCOCC(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004923219	0	38	-1.0	-51.22	338.63	4.34	-46.88
C=CCCC(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004923220	0	37	-1.0	-47.99	325.46	4.88	-43.11
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)CCC2CC2)C=C1	REAL250004923221	0	40	-1.0	-48.41	344.26	5.88	-42.53
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C(C)C(C)C)C=C1	REAL250004923222	0	42	-1.0	-48.45	345.72	5.38	-43.07
COC(C)(C)C(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004923223	0	40	-1.0	-52.77	337.60	3.96	-48.81
CCCC(C)C(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004923224	0	42	-1.0	-49.26	351.32	5.60	-43.66
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C2CC=CC2)C=C1	REAL250004923225	0	38	-1.0	-49.40	326.68	5.32	-44.08
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)CC2CCC2)C=C1	REAL250004923226	0	40	-1.0	-49.18	339.06	5.61	-43.57
CCC=CC(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004923227	0	37	-1.0	-50.71	325.82	4.92	-45.79
CCC1(C(=O)[N-]S(=O)(=O)CCC2=CC=C(C)C=C2)CC1	REAL250004923228	0	40	-1.0	-51.56	343.88	5.55	-46.01
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C2=COCC2)C=C1	REAL250004923229	0	36	-1.0	-50.95	318.90	3.41	-47.54
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C(C)C2CC2)C=C1	REAL250004923230	0	40	-1.0	-48.72	341.64	5.68	-43.04
CCOCCC(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004923231	0	40	-1.0	-46.36	346.68	3.59	-42.77
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C2(C)CCC2)C=C1	REAL250004923232	0	40	-1.0	-50.88	336.51	5.35	-45.53
C=CCCCC(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004923233	0	40	-1.0	-48.24	346.96	5.66	-42.58
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C2=CCCC2)C=C1	REAL250004923234	0	38	-1.0	-52.60	329.19	5.46	-47.14
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C=C2CCC2)C=C1	REAL250004923235	0	38	-1.0	-52.33	330.32	5.54	-46.79
CC=C(C)C(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004923236	0	37	-1.0	-51.85	321.58	4.92	-46.93
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C2CC(C)C2)C=C1	REAL250004923237	0	40	-1.0	-50.12	338.88	5.48	-44.64
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C2(C)CC2)C=C1	REAL250004923238	0	37	-1.0	-50.52	321.36	5.02	-45.50
CSC=CC(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004923239	0	35	-1.0	-49.71	326.80	4.46	-45.25
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)C=C1	REAL250004923240	0	40	-1.0	-49.93	338.28	5.49	-44.44
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C2CC2(C)C)C=C1	REAL250004923241	0	40	-1.0	-49.95	338.27	5.49	-44.46
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C2(C)COC2)C=C1	REAL250004923242	0	38	-1.0	-51.60	328.11	2.66	-48.94
CC(=O)NCC(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004923243	0	37	-1.0	-46.37	329.83	1.23	-45.14
C#CCCCC(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004923244	0	38	-1.0	-49.77	339.93	5.61	-44.16
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)CC2(C)CC2)C=C1	REAL250004923245	0	40	-1.0	-48.54	342.08	5.55	-42.99
CCC(C)CC(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004923246	0	42	-1.0	-48.06	347.60	5.55	-42.51
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004923247	0	37	-1.0	-50.59	323.04	5.01	-45.58
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)C=C1	REAL250004923248	0	37	-1.0	-50.60	323.05	5.01	-45.59
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C2(F)CCC2)C=C1	REAL250004923249	0	37	-1.0	-48.19	324.30	4.89	-43.30
CCC(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004923250	0	33	-1.0	-47.90	291.15	3.55	-44.35
CC=C(CC)C(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004923251	0	40	-1.0	-52.15	342.56	5.62	-46.53
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004923252	0	40	-1.0	-50.65	344.46	5.77	-44.88
CCC(C)=CC(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004923253	0	40	-1.0	-50.11	342.31	5.57	-44.54
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004923254	0	40	-1.0	-49.09	340.34	5.15	-43.94
CCC1CC1C(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004923255	0	40	-1.0	-49.91	338.98	5.72	-44.19
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)CCCC#N)C=C1	REAL250004923256	0	37	-1.0	-51.87	333.50	4.83	-47.04
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)CC2CC2C)C=C1	REAL250004923257	0	40	-1.0	-49.05	343.46	5.76	-43.29
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C2CC23CC3)C=C1	REAL250004923258	0	38	-1.0	-50.98	334.11	5.80	-45.18
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C2(C)CC2F)C=C1	REAL250004923259	0	37	-1.0	-54.53	326.06	5.11	-49.42
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C2(F)CC2)C=C1	REAL250004923260	0	34	-1.0	-47.87	308.33	4.39	-43.48
COC1(C(=O)[N-]S(=O)(=O)CCC2=CC=C(C)C=C2)CC1	REAL250004923261	0	38	-1.0	-48.60	331.76	3.57	-45.03
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C2(CF)CC2)C=C1	REAL250004923262	0	37	-1.0	-53.05	325.56	5.41	-47.64
CCCC=CC(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004923263	0	40	-1.0	-50.39	347.32	5.70	-44.69
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C(C)CF)C=C1	REAL250004923264	0	36	-1.0	-43.78	317.49	4.33	-39.45
COCC=CC(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004923265	0	38	-1.0	-51.64	338.09	3.20	-48.44
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)COC2CC2)C=C1	REAL250004923266	0	38	-1.0	-52.01	336.09	4.55	-47.46
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C2CCC2F)C=C1	REAL250004923267	0	37	-1.0	-53.62	322.32	4.92	-48.70
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)C=C1	REAL250004923268	0	37	-1.0	-50.80	329.64	5.14	-45.66
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=N2)S1	REAL250004928461	0	27	-1.0	-53.41	277.20	-1.28	-54.69
COCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004928462	0	30	-1.0	-50.29	295.64	-1.03	-51.32
COC1=CC=C(S(=O)(=O)[N-]C(=O)COC2CC2)S1	REAL250004928463	0	30	-1.0	-50.45	293.62	0.45	-50.00
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NC=CC=N2)S1	REAL250004928464	0	27	-1.0	-58.27	277.80	-0.99	-59.26
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC2F)S1	REAL250004928465	0	29	-1.0	-47.38	282.05	0.69	-46.69
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)S1	REAL250004928466	0	29	-1.0	-49.49	287.18	0.91	-48.58
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)CF)S1	REAL250004928467	0	31	-1.0	-43.12	294.12	0.60	-42.52
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)S1	REAL250004928468	0	27	-1.0	-43.81	280.21	0.52	-43.29
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)S1	REAL250004928469	0	27	-1.0	-56.14	276.19	0.40	-55.74
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004928470	0	32	-1.0	-46.90	304.62	1.31	-45.59
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)=C2CC2)S1	REAL250004928471	0	30	-1.0	-51.09	293.59	1.64	-49.45
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(F)C2)S1	REAL250004928472	0	29	-1.0	-48.88	282.06	0.70	-48.18
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004928473	0	28	-1.0	-46.15	276.66	0.13	-46.02
COC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(N)=O)S1	REAL250004928474	0	29	-1.0	-48.22	286.38	-3.85	-52.07
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2F)S1	REAL250004928475	0	26	-1.0	-44.49	266.01	0.20	-44.29
COC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2CC2)S1	REAL250004928476	0	30	-1.0	-49.73	294.24	1.51	-48.22
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)S1	REAL250004928477	0	29	-1.0	-49.42	280.58	0.77	-48.65
CCSCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004928478	0	29	-1.0	-48.31	293.22	0.64	-47.67
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)OC)S1	REAL250004928479	0	29	-1.0	-49.99	281.64	-0.59	-50.58
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)S1	REAL250004928480	0	26	-1.0	-47.49	270.69	0.30	-47.19
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)S1	REAL250004928481	0	26	-1.0	-47.42	270.71	0.30	-47.12
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)S1	REAL250004928482	0	32	-1.0	-48.28	289.40	1.27	-47.01
C#CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004928483	0	28	-1.0	-51.45	289.06	0.20	-51.25
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004928484	0	28	-1.0	-50.68	282.07	1.26	-49.42
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)S1	REAL250004928485	0	27	-1.0	-46.89	273.15	-4.32	-51.21
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2CCOCC2)=N1	REAL250004928486	0	36	-1.0	-59.16	313.46	-0.67	-59.83
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2)=N1	REAL250004928487	0	31	-1.0	-59.90	292.52	-0.09	-59.99
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2=CC=CO2)=N1	REAL250004928488	0	29	-1.0	-62.78	279.96	-0.42	-63.20
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2CC2)=N1	REAL250004928489	0	29	-1.0	-59.56	270.43	0.07	-59.49
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2)=N1	REAL250004928490	0	32	-1.0	-63.18	297.55	1.69	-61.49
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CC(C)C)=N1	REAL250004928491	0	34	-1.0	-57.82	298.46	0.57	-57.25
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2CCCCC2)=N1	REAL250004928492	0	38	-1.0	-59.52	322.10	1.84	-57.68
CCCCCC(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928493	0	37	-1.0	-57.96	324.73	1.52	-56.44
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2=CSC=C2)=N1	REAL250004928494	0	29	-1.0	-62.09	289.04	0.44	-61.65
CC1=C(C(=O)[N-]S(=O)(=O)C2=NC(C)=CC(C)=N2)C=CO1	REAL250004928495	0	32	-1.0	-61.78	299.90	0.41	-61.37
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CC2C=CCC2)=N1	REAL250004928496	0	36	-1.0	-60.13	315.28	1.83	-58.30
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2=COC=C2)=N1	REAL250004928497	0	29	-1.0	-62.35	280.28	-0.42	-62.77
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2CCC2)=N1	REAL250004928498	0	32	-1.0	-59.81	286.09	0.57	-59.24
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2CCCC2)=N1	REAL250004928499	0	35	-1.0	-59.31	303.69	1.18	-58.13
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2=CC=CS2)=N1	REAL250004928500	0	29	-1.0	-61.23	288.73	0.62	-60.61
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CC(C)(C)C)=N1	REAL250004928501	0	37	-1.0	-56.88	313.43	1.08	-55.80
CCOCC(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928502	0	32	-1.0	-60.24	294.81	-0.46	-60.70
CC(C)=CC(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928503	0	32	-1.0	-60.46	289.93	0.51	-59.95
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CCC(C)C)=N1	REAL250004928504	0	37	-1.0	-58.21	320.80	1.26	-56.95
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2)=N1	REAL250004928505	0	32	-1.0	-61.60	302.28	-0.74	-62.34
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2CC=CCC2)=N1	REAL250004928506	0	36	-1.0	-58.92	313.96	1.72	-57.20
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2=CC=CN2C)=N1	REAL250004928507	0	33	-1.0	-62.68	301.61	1.53	-61.15
CSC(C)C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928508	0	32	-1.0	-60.00	301.75	0.21	-59.79
COCCCC(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928509	0	35	-1.0	-59.45	315.41	-0.97	-60.42
CCOC(C)C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928510	0	35	-1.0	-60.91	314.80	0.27	-60.64
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928511	0	33	-1.0	-67.52	302.89	0.15	-67.37
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)COCC2CC2)=N1	REAL250004928512	0	36	-1.0	-60.49	326.16	1.22	-59.27
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CC2CCCC2)=N1	REAL250004928513	0	38	-1.0	-58.86	323.10	1.93	-56.93
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2CC2C)=N1	REAL250004928514	0	32	-1.0	-60.11	291.81	0.75	-59.36
CCC(CC)C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928515	0	37	-1.0	-57.87	314.76	1.76	-56.11
CCCCCCC(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928516	0	40	-1.0	-57.81	346.23	2.30	-55.51
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CC2CCCO2)=N1	REAL250004928517	0	36	-1.0	-64.09	316.00	0.37	-63.72
CCOC1CC1C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928518	0	36	-1.0	-58.00	325.99	-0.02	-58.02
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NC(C)=CC(C)=N2)O1	REAL250004928519	0	32	-1.0	-63.53	301.88	0.41	-63.12
CC1=C(C(=O)[N-]S(=O)(=O)C2=NC(C)=CC(C)=N2)OC=C1	REAL250004928520	0	32	-1.0	-63.30	297.85	0.27	-63.03
CSCC(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928521	0	29	-1.0	-58.92	283.30	-0.37	-59.29
CCC(C)C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928522	0	34	-1.0	-58.70	298.91	0.50	-58.20
CSCCC(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928523	0	32	-1.0	-55.88	304.97	0.43	-55.45
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C(C)(C)C)=N1	REAL250004928524	0	34	-1.0	-59.12	300.67	0.40	-58.72
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C(C)C)=N1	REAL250004928525	0	31	-1.0	-58.20	280.79	-0.14	-58.34
CCCCC(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928526	0	34	-1.0	-58.04	303.24	0.74	-57.30
CCCC(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928527	0	31	-1.0	-57.80	281.74	-0.04	-57.84
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CC2CC2)=N1	REAL250004928528	0	32	-1.0	-58.24	290.84	0.83	-57.41
CC(=CC(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1)C1CC1	REAL250004928529	0	36	-1.0	-60.53	317.51	2.04	-58.49
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C=C2CCCC2)=N1	REAL250004928530	0	36	-1.0	-61.73	314.63	1.90	-59.83
COC(C)C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928531	0	32	-1.0	-60.38	293.18	-0.70	-61.08
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928532	0	38	-1.0	-60.25	332.75	2.06	-58.19
COC(C)C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928533	0	32	-1.0	-60.38	293.18	-0.70	-61.08
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CC(C)C2CC2)=N1	REAL250004928534	0	38	-1.0	-57.85	327.80	2.12	-55.73
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)COC(C)C)=N1	REAL250004928535	0	35	-1.0	-60.53	315.09	0.28	-60.25
C=CCCOCC(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928536	0	36	-1.0	-59.80	329.12	0.91	-58.89
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2CNC(=O)C2)=N1	REAL250004928537	0	33	-1.0	-54.87	300.78	-3.22	-58.09
CCCOCC(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928538	0	35	-1.0	-60.12	316.31	0.34	-59.78
CCC(OC)C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928539	0	35	-1.0	-59.42	314.20	0.15	-59.27
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2=CC=NN2C)=N1	REAL250004928540	0	32	-1.0	-56.30	296.49	-0.17	-56.47
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928541	0	37	-1.0	-59.91	314.89	0.89	-59.02
COC(C)CC(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928542	0	35	-1.0	-60.15	313.05	-0.18	-60.33
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928543	0	40	-1.0	-57.87	338.19	1.99	-55.88
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2CCCOC2)=N1	REAL250004928544	0	36	-1.0	-56.96	313.09	-0.56	-57.52
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2=CSC=N2)=N1	REAL250004928545	0	28	-1.0	-65.73	283.25	-1.51	-67.24
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928546	0	35	-1.0	-61.40	310.64	1.31	-60.09
CC1=C(C(=O)[N-]S(=O)(=O)C2=NC(C)=CC(C)=N2)N=CO1	REAL250004928547	0	31	-1.0	-64.17	294.37	-3.05	-67.22
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2(C)CCCC2)=N1	REAL250004928548	0	38	-1.0	-60.74	322.61	1.61	-59.13
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2=COC=N2)=N1	REAL250004928549	0	28	-1.0	-64.22	274.80	-3.90	-68.12
COCC(C)C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928550	0	35	-1.0	-56.15	313.62	-1.04	-57.19
C=CCOCC(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928551	0	33	-1.0	-60.46	307.72	0.12	-60.34
C=CCCC(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928552	0	32	-1.0	-57.62	294.55	0.52	-57.10
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CCC2CC2)=N1	REAL250004928553	0	35	-1.0	-57.84	313.02	1.63	-56.21
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C(C)C(C)C)=N1	REAL250004928554	0	37	-1.0	-58.40	314.81	1.05	-57.35
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C(C)C(C)(C)C)=N1	REAL250004928555	0	40	-1.0	-57.72	326.71	1.42	-56.30
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928556	0	35	-1.0	-61.76	306.69	-0.27	-62.03
CCCC(C)C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928557	0	37	-1.0	-59.01	320.41	1.25	-57.76
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CCC(C)(C)C)=N1	REAL250004928558	0	40	-1.0	-58.41	336.97	1.65	-56.76
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2CC=CC2)=N1	REAL250004928559	0	33	-1.0	-58.82	295.45	1.06	-57.76
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CC2CCOC2)=N1	REAL250004928560	0	36	-1.0	-58.12	314.13	-0.66	-58.78
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CC2CCC2)=N1	REAL250004928561	0	35	-1.0	-58.75	307.82	1.36	-57.39
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928562	0	40	-1.0	-57.10	327.66	1.57	-55.53
CCC=CC(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928563	0	32	-1.0	-60.40	294.91	0.57	-59.83
CCC1(C(=O)[N-]S(=O)(=O)C2=NC(C)=CC(C)=N2)CC1	REAL250004928564	0	35	-1.0	-61.32	312.51	1.29	-60.03
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CCC2CCC2)=N1	REAL250004928565	0	38	-1.0	-58.13	329.63	2.14	-55.99
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2=COCC2)=N1	REAL250004928566	0	31	-1.0	-60.45	287.67	-0.84	-61.29
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C(C)C2CC2)=N1	REAL250004928567	0	35	-1.0	-58.39	310.41	1.43	-56.96
CCC1(C(=O)[N-]S(=O)(=O)C2=NC(C)=CC(C)=N2)CCC1	REAL250004928568	0	38	-1.0	-61.90	323.97	1.51	-60.39
CCOCCC(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928569	0	35	-1.0	-55.94	315.77	-0.77	-56.71
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2(C)CCC2)=N1	REAL250004928570	0	35	-1.0	-60.73	305.59	1.01	-59.72
C=CCCCC(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928571	0	35	-1.0	-57.94	316.05	1.31	-56.63
CCCC1(C(=O)[N-]S(=O)(=O)C2=NC(C)=CC(C)=N2)CC1	REAL250004928572	0	38	-1.0	-62.12	334.63	1.94	-60.18
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2=CCCC2)=N1	REAL250004928573	0	33	-1.0	-62.24	298.28	1.09	-61.15
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2=CN(C)C=C2)=N1	REAL250004928574	0	33	-1.0	-68.24	307.05	1.10	-67.14
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C=C2CCC2)=N1	REAL250004928575	0	33	-1.0	-62.14	299.09	1.29	-60.85
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2(C)CCCO2)=N1	REAL250004928576	0	36	-1.0	-62.11	314.78	-0.52	-62.63
CCC1(C(=O)[N-]S(=O)(=O)C2=NC(C)=CC(C)=N2)COC1	REAL250004928577	0	36	-1.0	-61.09	315.12	-0.80	-61.89
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928578	0	38	-1.0	-60.83	324.10	1.88	-58.95
CC=C(C)C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928579	0	32	-1.0	-61.45	290.67	0.56	-60.89
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2CC23CCC3)=N1	REAL250004928580	0	36	-1.0	-61.03	317.74	2.02	-59.01
CCC(CC)CC(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928581	0	40	-1.0	-58.65	334.72	1.83	-56.82
CCC(=CC(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1)CC	REAL250004928582	0	38	-1.0	-60.14	330.01	2.00	-58.14
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2(C(C)C)CC2)=N1	REAL250004928583	0	38	-1.0	-62.13	325.76	1.65	-60.48
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2CC(C)C2)=N1	REAL250004928584	0	35	-1.0	-59.35	306.38	1.18	-58.17
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2(C)CC2)=N1	REAL250004928585	0	32	-1.0	-60.19	290.45	0.67	-59.52
CSC=CC(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928586	0	30	-1.0	-59.45	295.89	0.12	-59.33
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)=N1	REAL250004928587	0	35	-1.0	-59.76	307.04	1.29	-58.47
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CC2=CC=CO2)=N1	REAL250004928588	0	32	-1.0	-59.91	300.67	0.41	-59.50
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2CCCCO2)=N1	REAL250004928589	0	36	-1.0	-61.87	314.16	0.68	-61.19
CC1=C(C(=O)[N-]S(=O)(=O)C2=NC(C)=CC(C)=N2)CCC1	REAL250004928590	0	36	-1.0	-62.76	316.19	1.89	-60.87
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2CC2(C)C)=N1	REAL250004928591	0	35	-1.0	-59.75	307.02	1.29	-58.46
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2(C)COC2)=N1	REAL250004928592	0	33	-1.0	-60.92	296.89	-1.60	-62.52
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2CCCC2C)=N1	REAL250004928593	0	38	-1.0	-60.28	319.03	1.66	-58.62
C#CCCCCC(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928594	0	36	-1.0	-57.99	330.52	2.04	-55.95
COCC1(C(=O)[N-]S(=O)(=O)C2=NC(C)=CC(C)=N2)CC1	REAL250004928595	0	36	-1.0	-63.72	320.97	0.51	-63.21
CC1=C(C(=O)[N-]S(=O)(=O)C2=NC(C)=CC(C)=N2)OC=N1	REAL250004928596	0	31	-1.0	-59.62	292.65	-3.10	-62.72
C#CCOCCC(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928597	0	34	-1.0	-56.77	321.55	-0.22	-56.99
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2CCC(C)C2)=N1	REAL250004928598	0	38	-1.0	-59.61	324.60	1.80	-57.81
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2)=N1	REAL250004928599	0	30	-1.0	-54.17	287.45	-0.30	-54.47
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928600	0	40	-1.0	-60.98	330.83	1.37	-59.61
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2=CCOCC2)=N1	REAL250004928601	0	34	-1.0	-60.84	304.61	-0.51	-61.35
CC#CCCCC(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928602	0	36	-1.0	-60.35	330.84	2.22	-58.13
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2(C)CCOC2)=N1	REAL250004928603	0	36	-1.0	-56.37	313.42	-0.92	-57.29
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2C=CCCC2)=N1	REAL250004928604	0	36	-1.0	-59.84	313.85	1.65	-58.19
COC1(C(=O)[N-]S(=O)(=O)C2=NC(C)=CC(C)=N2)CCC1	REAL250004928605	0	36	-1.0	-60.16	316.00	-0.59	-60.75
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928606	0	32	-1.0	-55.81	298.90	-3.11	-58.92
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928607	0	40	-1.0	-58.99	332.98	1.69	-57.30
C#CCCCC(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928608	0	33	-1.0	-59.45	309.02	1.26	-58.19
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CC2(C)CC2)=N1	REAL250004928609	0	35	-1.0	-58.22	311.11	1.31	-56.91
CCC(C)CC(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928610	0	37	-1.0	-58.05	316.69	1.23	-56.82
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=N1	REAL250004928611	0	32	-1.0	-60.14	291.80	0.75	-59.39
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NC(C)=CC(C)=N2)=CO1	REAL250004928612	0	32	-1.0	-62.47	302.52	0.31	-62.16
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CC2=NNC=C2)=N1	REAL250004928613	0	32	-1.0	-65.76	299.00	-1.27	-67.03
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2COC(C)C2)=N1	REAL250004928614	0	36	-1.0	-58.94	315.08	-0.59	-59.53
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C(F)C(C)C)=N1	REAL250004928615	0	34	-1.0	-58.10	307.50	0.50	-57.60
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CC2=COC=C2)=N1	REAL250004928616	0	32	-1.0	-59.48	300.66	0.24	-59.24
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)=N1	REAL250004928617	0	32	-1.0	-60.12	291.81	0.75	-59.37
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928618	0	36	-1.0	-66.81	326.32	0.66	-66.15
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2=CC=NC=N2)=N1	REAL250004928619	0	30	-1.0	-60.15	288.38	-0.41	-60.56
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2(F)CCC2)=N1	REAL250004928620	0	32	-1.0	-58.21	293.38	0.52	-57.69
CCCCC(C)C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928621	0	40	-1.0	-58.86	341.91	2.03	-56.83
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2=CN=NN2C)=N1	REAL250004928622	0	31	-1.0	-51.71	291.50	-1.57	-53.28
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2=NC=CS2)=N1	REAL250004928623	0	28	-1.0	-61.87	283.98	-1.38	-63.25
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CC(C)(C)C#N)=N1	REAL250004928624	0	35	-1.0	-50.19	312.74	0.70	-49.49
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CCC(F)F)=N1	REAL250004928625	0	31	-1.0	-56.90	294.40	0.23	-56.67
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928626	0	35	-1.0	-59.92	310.28	1.42	-58.50
COC(C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1)C1CC1	REAL250004928627	0	36	-1.0	-60.56	325.01	0.94	-59.62
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C[C@H]2CCOC2)=N1	REAL250004928628	0	36	-1.0	-58.13	314.15	-0.64	-58.77
CCC(C)CCC(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928629	0	40	-1.0	-58.14	339.03	1.91	-56.23
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C2)=N1	REAL250004928630	0	38	-1.0	-59.80	326.93	1.69	-58.11
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)COC(F)F)=N1	REAL250004928631	0	29	-1.0	-58.26	284.56	-1.06	-59.32
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2=NN(C)N=C2)=N1	REAL250004928632	0	31	-1.0	-61.07	296.29	-2.28	-63.35
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928633	0	35	-1.0	-60.30	313.21	1.52	-58.78
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2CC2(F)F)=N1	REAL250004928634	0	29	-1.0	-57.77	283.42	0.23	-57.54
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CCCC(C)C)=N1	REAL250004928635	0	40	-1.0	-58.16	342.30	2.03	-56.13
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2=NSC=C2)=N1	REAL250004928636	0	28	-1.0	-63.99	282.53	-0.98	-64.97
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928637	0	34	-1.0	-62.77	320.58	0.82	-61.95
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928638	0	35	-1.0	-60.29	311.25	1.28	-59.01
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928639	0	35	-1.0	-58.73	309.43	0.80	-57.93
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)=N1	REAL250004928640	0	36	-1.0	-60.53	324.11	2.32	-58.21
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928641	0	38	-1.0	-59.52	329.83	1.50	-58.02
CCC1CC1C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928642	0	35	-1.0	-59.75	307.73	1.52	-58.23
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CCCC#N)=N1	REAL250004928643	0	32	-1.0	-61.62	302.60	0.48	-61.14
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CC2(C#N)CC2)=N1	REAL250004928644	0	33	-1.0	-66.15	307.85	0.93	-65.22
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2)=N1	REAL250004928645	0	32	-1.0	-69.93	301.40	-0.66	-70.59
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928646	0	38	-1.0	-60.11	334.71	2.29	-57.82
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2=CN=CS2)=N1	REAL250004928647	0	28	-1.0	-59.06	283.69	-1.25	-60.31
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CCCC2CC2)=N1	REAL250004928648	0	38	-1.0	-58.11	334.85	2.31	-55.80
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CC2CC2C)=N1	REAL250004928649	0	35	-1.0	-58.76	312.55	1.41	-57.35
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2=CN(C)N=N2)=N1	REAL250004928650	0	31	-1.0	-64.42	296.91	-2.15	-66.57
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2=CN=CN2C)=N1	REAL250004928651	0	32	-1.0	-60.28	296.68	1.20	-59.08
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928652	0	36	-1.0	-57.97	324.13	1.49	-56.48
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C(C)(C)C2CC2)=N1	REAL250004928653	0	38	-1.0	-60.21	323.87	1.75	-58.46
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C(C)C2CCC2)=N1	REAL250004928654	0	38	-1.0	-59.29	326.77	1.95	-57.34
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2CC23CC3)=N1	REAL250004928655	0	33	-1.0	-60.74	302.87	1.55	-59.19
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C(F)=C2CCC2)=N1	REAL250004928656	0	33	-1.0	-60.46	305.39	1.37	-59.09
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2(C)CC2F)=N1	REAL250004928657	0	32	-1.0	-64.20	294.82	0.85	-63.35
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928658	0	38	-1.0	-58.34	325.50	1.35	-56.99
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2(F)CC2)=N1	REAL250004928659	0	29	-1.0	-58.08	277.41	0.04	-58.04
COC1(C(=O)[N-]S(=O)(=O)C2=NC(C)=CC(C)=N2)CC1	REAL250004928660	0	33	-1.0	-58.39	300.84	-0.78	-59.17
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2CCC(=O)C2)=N1	REAL250004928661	0	34	-1.0	-57.54	306.68	0.25	-57.29
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CCCCC#N)=N1	REAL250004928662	0	35	-1.0	-58.70	324.08	1.26	-57.44
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2(CF)CC2)=N1	REAL250004928663	0	32	-1.0	-55.58	295.17	0.76	-54.82
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC3)=N1	REAL250004928664	0	34	-1.0	-61.44	307.02	-0.82	-62.26
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928665	0	40	-1.0	-60.23	336.39	1.66	-58.57
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2CC3CC3C2)=N1	REAL250004928666	0	36	-1.0	-59.57	314.15	1.91	-57.66
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2CCC2(C)C)=N1	REAL250004928667	0	38	-1.0	-61.14	323.37	1.52	-59.62
CCCC=CC(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928668	0	35	-1.0	-60.24	316.41	1.35	-58.89
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928669	0	32	-1.0	-62.26	299.15	0.26	-62.00
COC1CC(C(=O)[N-]S(=O)(=O)C2=NC(C)=CC(C)=N2)C1	REAL250004928670	0	36	-1.0	-61.76	320.09	-0.46	-62.22
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C(C)CF)=N1	REAL250004928671	0	31	-1.0	-53.26	286.76	-0.02	-53.28
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3COC[C@@H]32)=N1	REAL250004928672	0	34	-1.0	-58.45	306.33	-0.59	-59.04
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)=N1	REAL250004928673	0	36	-1.0	-59.43	314.33	1.91	-57.52
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)=N1	REAL250004928674	0	36	-1.0	-60.39	318.59	1.94	-58.45
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928675	0	31	-1.0	-55.20	294.01	-0.36	-55.56
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)O2)=N1	REAL250004928676	0	32	-1.0	-58.99	298.25	0.56	-58.43
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2=CC=CN=N2)=N1	REAL250004928677	0	30	-1.0	-64.62	288.42	-1.31	-65.93
COCC=CC(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928678	0	33	-1.0	-61.15	307.18	-1.15	-62.30
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928679	0	31	-1.0	-65.28	293.27	-0.52	-65.80
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2=NN(C)N=N2)=N1	REAL250004928680	0	30	-1.0	-62.24	291.22	-2.73	-64.97
CC1=COC(C(=O)[N-]S(=O)(=O)C2=NC(C)=CC(C)=N2)=C1	REAL250004928681	0	32	-1.0	-62.94	301.86	0.28	-62.66
CC1=C(C(=O)[N-]S(=O)(=O)C2=NC(C)=CC(C)=N2)NC=N1	REAL250004928682	0	32	-1.0	-59.44	296.67	-0.36	-59.80
CCCC(CC)C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928683	0	40	-1.0	-58.04	336.26	2.52	-55.52
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928684	0	38	-1.0	-56.41	322.09	1.48	-54.93
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)COC2CC2)=N1	REAL250004928685	0	33	-1.0	-60.93	304.85	0.42	-60.51
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2CC(C)CO2)=N1	REAL250004928686	0	36	-1.0	-62.26	317.03	0.41	-61.85
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)=N1	REAL250004928687	0	36	-1.0	-60.47	314.59	2.29	-58.18
C#CCSCC(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928688	0	31	-1.0	-60.11	310.54	1.04	-59.07
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2=NC=CC=N2)=N1	REAL250004928689	0	30	-1.0	-69.30	289.02	-1.03	-70.33
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CC2=CON=C2)=N1	REAL250004928690	0	31	-1.0	-57.11	294.90	-0.32	-57.43
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)=N1	REAL250004928691	0	36	-1.0	-62.49	315.97	1.86	-60.63
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2(C)C=CCC2)=N1	REAL250004928692	0	36	-1.0	-59.50	315.64	1.50	-58.00
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928693	0	38	-1.0	-57.34	331.78	1.79	-55.55
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2=CC=C(F)O2)=N1	REAL250004928694	0	29	-1.0	-56.88	286.40	-0.30	-57.18
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2(C)CC=CC2)=N1	REAL250004928695	0	36	-1.0	-59.54	315.39	1.50	-58.04
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CCC2(C)CC2)=N1	REAL250004928696	0	38	-1.0	-58.11	329.37	1.99	-56.12
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2CCC2F)=N1	REAL250004928697	0	32	-1.0	-63.37	291.44	0.61	-62.76
COC1(CC(=O)[N-]S(=O)(=O)C2=NC(C)=CC(C)=N2)CC1	REAL250004928698	0	36	-1.0	-60.04	320.04	-0.42	-60.46
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)=N1	REAL250004928699	0	32	-1.0	-60.05	298.39	0.88	-59.17
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C(C)(C)CF)=N1	REAL250004928700	0	34	-1.0	-53.60	305.67	0.49	-53.11
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2CC=CCO2)=N1	REAL250004928701	0	34	-1.0	-61.43	306.30	0.47	-60.96
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004928702	0	38	-1.0	-58.10	337.66	1.97	-56.13
CC1(C(=O)[N-]S(=O)(=O)CCOCC2CC2)CC([NH3+])C1	REAL250004972461	0	41	0.0	-63.93	340.53	-0.25	-64.18
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CCOCC3CC3)C[C@H]12	REAL250004972462	0	39	0.0	-73.55	332.33	-0.02	-73.57
O=C([N-]S(=O)(=O)CCOCC1CC1)C1C=CC[NH2+]C1	REAL250004972463	0	39	0.0	-56.38	327.54	0.66	-55.72
CC1CC(C(=O)[N-]S(=O)(=O)CCOCC2CC2)C[NH2+]1	REAL250004972464	0	41	0.0	-52.33	338.21	0.73	-51.60
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)[N-]C(=O)C(C)N)=C1	REAL250004972465	0	31	-1.0	-55.68	280.54	0.16	-55.52
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])=C1	REAL250004972465	1	32	0.0	-50.76	283.47	0.55	-50.21
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)[N-]C(=O)CON)=C1	REAL250004972466	0	29	-1.0	-60.72	273.08	0.92	-59.80
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1[N+](=O)[O-]	REAL250004972467	0	32	0.0	-48.07	284.48	1.84	-46.23
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)[N-]C(=O)C2(N)CC2)=C1	REAL250004972468	0	32	-1.0	-56.27	292.74	1.15	-55.12
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)[N-]C(=O)[C@@H](C)N)=C1	REAL250004972469	0	31	-1.0	-55.31	280.54	0.16	-55.15
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=C1	REAL250004972469	1	32	0.0	-51.55	286.04	0.60	-50.95
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)[N-]C(=O)[C@H](C)N)=C1	REAL250004972470	0	31	-1.0	-55.68	280.55	0.16	-55.52
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=C1	REAL250004972470	1	32	0.0	-50.58	283.86	0.48	-50.10
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C1	REAL250004972471	0	33	0.0	-68.82	297.20	1.33	-67.49
CC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1F	REAL250004972472	0	29	-1.0	-51.58	285.13	-0.31	-51.89
CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1F	REAL250004972472	1	30	0.0	-49.41	288.74	-0.06	-49.47
NOCC(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1F	REAL250004972473	0	27	-1.0	-53.72	277.96	0.25	-53.47
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1F	REAL250004972474	0	30	0.0	-46.14	289.36	1.29	-44.85
C[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1F	REAL250004972475	0	29	-1.0	-48.39	285.43	-0.38	-48.77
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1F	REAL250004972475	1	30	0.0	-48.91	288.35	0.02	-48.89
C[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1F	REAL250004972476	0	29	-1.0	-48.46	285.43	-0.38	-48.84
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1F	REAL250004972476	1	30	0.0	-48.75	288.74	-0.06	-48.81
CC(N)C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=C1Cl	REAL250004972477	0	26	-1.0	-46.85	270.15	-0.98	-47.83
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=C1Cl	REAL250004972477	1	27	0.0	-44.97	273.37	-0.66	-45.63
NOCC(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=C1Cl	REAL250004972478	0	24	-1.0	-48.40	262.98	-0.30	-48.70
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=C1Cl	REAL250004972479	0	27	0.0	-42.33	274.38	0.62	-41.71
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=C1Cl	REAL250004972480	0	26	-1.0	-46.82	270.15	-0.99	-47.81
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=C1Cl	REAL250004972480	1	27	0.0	-45.00	273.37	-0.66	-45.66
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=C1Cl	REAL250004972481	0	26	-1.0	-46.85	270.14	-0.99	-47.84
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=C1Cl	REAL250004972481	1	27	0.0	-45.21	273.76	-0.73	-45.94
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972482	0	33	0.0	-65.23	296.24	0.16	-65.07
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC=C(Cl)C=C2)CC1	REAL250004972483	0	31	0.0	-46.57	290.69	0.02	-46.55
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972484	0	33	0.0	-58.50	290.94	-0.07	-58.57
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972485	0	31	0.0	-55.08	287.45	0.15	-54.93
O=C([N-]S(=O)(=O)C1=CC=C(Cl)C=C1)C1CCC[NH2+]1	REAL250004972486	0	31	0.0	-39.53	283.24	0.92	-38.61
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972487	0	30	0.0	-63.34	282.56	-0.50	-63.84
CC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972488	0	26	-1.0	-44.79	257.03	-1.58	-46.37
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972488	1	27	0.0	-44.09	260.63	-1.32	-45.41
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972489	0	32	-1.0	-45.90	290.84	-0.22	-46.12
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972489	1	33	0.0	-42.71	295.19	0.42	-42.29
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972490	0	33	0.0	-68.40	304.06	0.29	-68.11
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972491	0	29	-1.0	-42.03	277.94	-0.81	-42.84
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972491	1	30	0.0	-42.50	279.10	-0.51	-43.01
NOCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972492	0	24	-1.0	-46.22	249.85	-0.88	-47.10
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972493	0	27	0.0	-41.12	261.25	0.04	-41.08
NC1(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)C=C2)CC1	REAL250004972494	0	27	-1.0	-43.53	266.96	-0.72	-44.25
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972495	0	30	0.0	-53.02	282.81	0.59	-52.43
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972496	0	30	0.0	-41.17	278.22	-0.43	-41.60
O=C([N-]S(=O)(=O)C1=CC=C(Cl)C=C1)C1CC[NH2+]C1	REAL250004972497	0	31	0.0	-52.31	283.27	0.74	-51.57
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972498	0	33	0.0	-37.66	300.10	1.40	-36.26
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972499	0	31	0.0	-37.56	292.92	1.60	-35.96
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972500	0	26	-1.0	-41.75	257.33	-1.64	-43.39
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972500	1	27	0.0	-43.88	260.24	-1.25	-45.13
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972501	0	30	0.0	-39.86	278.13	0.54	-39.32
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972502	0	32	-1.0	-41.88	294.06	0.13	-41.75
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972502	1	33	0.0	-42.70	295.19	0.43	-42.27
O=C([N-]S(=O)(=O)C1=CC=C(Cl)C=C1)[C@@H]1CCC[NH2+]1	REAL250004972503	0	31	0.0	-39.39	283.98	0.95	-38.44
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972504	0	26	-1.0	-44.62	257.02	-1.58	-46.20
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972504	1	27	0.0	-44.09	260.64	-1.32	-45.41
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972505	0	32	-1.0	-42.53	292.79	-0.20	-42.73
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972505	1	33	0.0	-43.10	293.88	0.10	-43.00
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972506	0	30	0.0	-39.58	282.93	0.89	-38.69
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)C=C2)C1	REAL250004972507	0	31	0.0	-63.17	287.37	-0.08	-63.25
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972508	0	32	-1.0	-42.11	299.44	-0.04	-42.15
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972508	1	33	0.0	-42.92	300.58	0.26	-42.66
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972509	0	30	0.0	-39.90	278.13	0.55	-39.35
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972510	0	30	0.0	-58.79	278.46	-0.60	-59.39
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972511	0	30	0.0	-41.16	278.22	-0.43	-41.59
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972512	0	30	0.0	-41.12	278.21	-0.43	-41.55
NC1(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)C=C2)CCC1	REAL250004972513	0	30	-1.0	-43.77	282.86	-0.24	-44.01
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)C=C2)CCC1	REAL250004972513	1	31	0.0	-46.79	284.82	0.04	-46.75
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972514	0	31	0.0	-59.43	294.87	-0.81	-60.24
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972515	0	33	0.0	-61.84	300.53	0.24	-61.60
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972516	0	33	0.0	-38.86	293.49	0.20	-38.66
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972517	0	29	-1.0	-42.03	277.94	-0.81	-42.84
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972517	1	30	0.0	-42.48	279.08	-0.51	-42.99
COCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972518	0	30	-1.0	-43.21	290.40	-2.52	-45.73
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)C=C2)C[NH2+]C1	REAL250004972519	0	31	0.0	-52.11	285.84	0.44	-51.67
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972520	0	31	0.0	-59.19	293.49	-1.08	-60.27
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972521	0	29	0.0	-41.33	288.68	1.39	-39.94
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972521	1	28	-1.0	-45.14	285.70	0.01	-45.13
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972522	0	33	0.0	-38.14	299.82	1.38	-36.76
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972523	0	33	0.0	-53.77	300.20	1.27	-52.50
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972524	0	33	0.0	-39.48	296.94	1.26	-38.22
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)C=C2)C1	REAL250004972525	0	31	0.0	-61.97	286.86	-0.11	-62.08
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972526	0	33	0.0	-59.89	294.75	0.02	-59.87
NC(C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1)C1CC1	REAL250004972527	0	30	-1.0	-46.10	287.53	-0.10	-46.20
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1)C1CC1	REAL250004972527	1	31	0.0	-42.90	289.77	0.38	-42.52
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972528	0	33	0.0	-65.01	299.73	0.02	-64.99
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972529	0	30	0.0	-39.88	278.15	0.54	-39.34
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)C=C2)CC1	REAL250004972530	0	31	0.0	-45.24	288.88	1.48	-43.76
O=C([N-]S(=O)(=O)C1=CC=C(Cl)C=C1)C1=CC[NH2+]C1	REAL250004972531	0	29	0.0	-62.12	278.27	0.63	-61.49
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972532	0	30	-1.0	-45.01	289.24	-0.31	-45.32
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972532	1	31	0.0	-42.55	292.32	0.03	-42.52
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972533	0	30	-1.0	-47.97	283.26	-3.82	-51.79
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972534	0	30	-1.0	-47.97	283.26	-3.82	-51.79
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972535	0	33	0.0	-50.71	304.49	1.44	-49.27
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972536	0	30	0.0	-63.57	289.03	-0.46	-64.03
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972537	0	27	-1.0	-46.35	270.75	-0.19	-46.54
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972538	0	27	-1.0	-47.75	270.06	-0.18	-47.93
NOCCCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972539	0	30	-1.0	-46.26	292.30	-0.46	-46.72
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972540	0	30	-1.0	-41.34	290.92	-2.58	-43.92
CC(C)(ON)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972541	0	30	-1.0	-48.07	286.21	0.56	-47.51
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972542	0	33	0.0	-40.27	296.67	0.37	-39.90
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972543	0	33	0.0	-40.28	296.67	0.37	-39.91
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972544	0	26	-1.0	-38.99	263.81	-1.50	-40.49
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972545	0	32	-1.0	-42.10	299.44	-0.04	-42.14
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972545	1	33	0.0	-42.95	300.58	0.26	-42.69
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972546	0	28	0.0	-60.51	271.41	-0.54	-61.05
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972547	0	33	0.0	-69.92	292.66	0.22	-69.70
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2Cl)CC1	REAL250004972548	0	31	0.0	-50.20	287.10	0.08	-50.12
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972549	0	33	0.0	-43.83	291.04	0.16	-43.67
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972550	0	31	0.0	-59.40	283.86	0.21	-59.19
O=C([N-]S(=O)(=O)C1=CC=CC=C1Cl)C1CCC[NH2+]1	REAL250004972551	0	31	0.0	-43.15	279.63	0.99	-42.16
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972552	0	30	0.0	-67.95	278.98	-0.42	-68.37
CC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972553	0	26	-1.0	-50.77	253.43	-1.51	-52.28
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972553	1	27	0.0	-47.23	256.66	-1.18	-48.41
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972554	0	32	-1.0	-51.33	288.51	0.17	-51.16
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972554	1	33	0.0	-46.10	291.60	0.49	-45.61
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972555	0	33	0.0	-73.49	300.48	0.37	-73.12
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972556	0	29	-1.0	-48.22	274.36	-0.75	-48.97
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972556	1	30	0.0	-45.85	275.48	-0.44	-46.29
NOCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972557	0	24	-1.0	-52.45	246.26	-0.82	-53.27
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972558	0	27	0.0	-44.67	257.66	0.11	-44.56
NC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2Cl)CC1	REAL250004972559	0	27	-1.0	-49.56	263.37	-0.65	-50.21
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972560	0	30	0.0	-57.18	279.22	0.66	-56.52
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972561	0	30	0.0	-44.51	274.63	-0.37	-44.88
O=C([N-]S(=O)(=O)C1=CC=CC=C1Cl)C1CC[NH2+]C1	REAL250004972562	0	31	0.0	-56.49	279.69	0.82	-55.67
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972563	0	33	0.0	-41.04	296.52	1.48	-39.56
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972564	0	31	0.0	-40.99	289.33	1.66	-39.33
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972565	0	26	-1.0	-47.74	253.73	-1.57	-49.31
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972565	1	27	0.0	-47.54	257.03	-1.25	-48.79
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972566	0	30	0.0	-43.34	274.53	0.62	-42.72
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972567	0	32	-1.0	-48.69	289.59	-0.12	-48.81
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972567	1	33	0.0	-46.22	288.65	0.39	-45.83
O=C([N-]S(=O)(=O)C1=CC=CC=C1Cl)[C@@H]1CCC[NH2+]1	REAL250004972568	0	31	0.0	-44.05	280.81	0.94	-43.11
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972569	0	26	-1.0	-47.79	253.72	-1.58	-49.37
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972569	1	27	0.0	-47.08	256.64	-1.18	-48.26
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972570	0	32	-1.0	-47.92	290.50	0.20	-47.72
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972570	1	33	0.0	-46.12	291.58	0.50	-45.62
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972571	0	30	0.0	-42.97	279.35	0.96	-42.01
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2Cl)C1	REAL250004972572	0	31	0.0	-67.41	283.83	-0.02	-67.43
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972573	0	32	-1.0	-51.68	293.90	-0.00	-51.68
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972573	1	33	0.0	-46.30	296.99	0.32	-45.98
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972574	0	30	0.0	-43.43	274.55	0.60	-42.83
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972575	0	30	0.0	-62.95	274.87	-0.54	-63.49
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972576	0	30	0.0	-44.53	274.62	-0.37	-44.90
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972577	0	30	0.0	-44.92	274.63	-0.37	-45.29
NC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2Cl)CCC1	REAL250004972578	0	30	-1.0	-49.70	279.26	-0.17	-49.87
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2Cl)CCC1	REAL250004972578	1	31	0.0	-49.50	281.20	0.10	-49.40
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972579	0	31	0.0	-64.22	291.28	-0.75	-64.97
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972580	0	33	0.0	-66.03	296.95	0.31	-65.72
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972581	0	33	0.0	-42.59	289.90	0.26	-42.33
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972582	0	29	-1.0	-48.25	274.34	-0.74	-48.99
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972582	1	30	0.0	-46.11	275.47	-0.43	-46.54
COCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972583	0	30	-1.0	-47.44	287.33	-2.52	-49.96
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2Cl)C[NH2+]C1	REAL250004972584	0	31	0.0	-56.04	282.23	0.51	-55.53
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972585	0	31	0.0	-63.28	289.79	-1.02	-64.30
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972586	0	29	0.0	-44.54	285.10	1.46	-43.08
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972586	1	28	-1.0	-51.29	282.12	0.07	-51.22
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972587	0	33	0.0	-41.72	296.23	1.44	-40.28
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972588	0	33	0.0	-58.03	296.61	1.33	-56.70
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972589	0	33	0.0	-42.36	291.79	1.41	-40.95
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2Cl)C1	REAL250004972590	0	31	0.0	-66.65	283.21	-0.05	-66.70
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972591	0	33	0.0	-64.01	291.16	0.09	-63.92
NC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl)C1CC1	REAL250004972592	0	30	-1.0	-48.80	281.45	0.20	-48.60
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl)C1CC1	REAL250004972592	1	31	0.0	-46.54	286.18	0.44	-46.10
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972593	0	33	0.0	-69.67	296.15	0.08	-69.59
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972594	0	30	0.0	-43.42	274.54	0.62	-42.80
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2Cl)CC1	REAL250004972595	0	31	0.0	-48.55	284.30	1.51	-47.04
O=C([N-]S(=O)(=O)C1=CC=CC=C1Cl)C1=CC[NH2+]C1	REAL250004972596	0	29	0.0	-66.33	274.70	0.68	-65.65
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972597	0	30	-1.0	-51.22	286.67	-0.26	-51.48
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972597	1	31	0.0	-43.59	289.81	0.07	-43.52
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972598	0	30	-1.0	-54.24	279.65	-3.76	-58.00
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972599	0	30	-1.0	-54.24	279.65	-3.76	-58.00
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972600	0	33	0.0	-54.79	300.90	1.51	-53.28
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972601	0	30	0.0	-67.94	285.45	-0.40	-68.34
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972602	0	27	-1.0	-52.59	267.16	-0.12	-52.71
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972603	0	27	-1.0	-52.64	267.16	-0.11	-52.75
NOCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972604	0	30	-1.0	-52.48	288.71	-0.39	-52.87
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972605	0	30	-1.0	-49.57	286.81	-2.45	-52.02
CC(C)(ON)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972606	0	30	-1.0	-54.09	282.63	0.63	-53.46
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972607	0	33	0.0	-43.62	293.08	0.43	-43.19
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972608	0	33	0.0	-44.07	293.08	0.43	-43.64
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972609	0	26	-1.0	-44.90	260.21	-1.44	-46.34
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972610	0	32	-1.0	-51.54	293.89	-0.00	-51.54
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972610	1	33	0.0	-46.61	296.99	0.32	-46.29
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972611	0	28	0.0	-64.64	267.82	-0.47	-65.11
CC(=O)NC1=CC=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])C=C1	REAL250004972612	0	37	0.0	-73.64	321.90	-2.13	-75.77
CC(=O)NC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)N)C=C1	REAL250004972613	0	33	-1.0	-56.27	296.93	-3.27	-59.54
CC(=O)NC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])C=C1	REAL250004972613	1	34	0.0	-53.59	299.85	-2.89	-56.48
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(NC(C)=O)C=C1	REAL250004972614	0	36	-1.0	-53.09	317.57	-2.46	-55.55
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(NC(C)=O)C=C1	REAL250004972614	1	37	0.0	-52.34	318.45	-2.14	-54.48
CC(=O)NC1=CC=C(S(=O)(=O)[N-]C(=O)CON)C=C1	REAL250004972615	0	31	-1.0	-57.35	289.46	-2.52	-59.87
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(NC(C)=O)C=C1	REAL250004972616	0	34	0.0	-50.75	300.86	-1.59	-52.34
CC(=O)NC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CC2)C=C1	REAL250004972617	0	34	-1.0	-54.58	306.30	-2.35	-56.93
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(NC(C)=O)C=C1	REAL250004972618	0	37	0.0	-62.97	322.14	-1.04	-64.01
CC(=O)NC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])C=C1	REAL250004972619	0	37	0.0	-50.27	317.55	-2.06	-52.33
CC(=O)NC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)N)C=C1	REAL250004972620	0	33	-1.0	-52.66	296.68	-3.25	-55.91
CC(=O)NC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=C1	REAL250004972620	1	34	0.0	-53.41	299.99	-2.95	-56.36
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(NC(C)=O)C=C1	REAL250004972621	0	37	0.0	-49.61	317.77	-1.10	-50.71
CC(=O)NC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)N)C=C1	REAL250004972622	0	33	-1.0	-55.99	296.95	-3.28	-59.27
CC(=O)NC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=C1	REAL250004972622	1	34	0.0	-53.54	299.87	-2.89	-56.43
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(NC(C)=O)C=C1	REAL250004972623	0	37	0.0	-49.04	322.27	-0.74	-49.78
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(NC(C)=O)C=C1	REAL250004972624	0	37	0.0	-49.64	317.75	-1.08	-50.72
CC(=O)NC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])C=C1	REAL250004972625	0	37	0.0	-69.19	318.07	-2.24	-71.43
CC(=O)NC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C=C1	REAL250004972626	0	37	0.0	-51.26	317.83	-2.05	-53.31
CC(=O)NC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C=C1	REAL250004972627	0	37	0.0	-50.41	317.85	-2.07	-52.48
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(NC(C)=O)C=C1	REAL250004972628	0	36	-1.0	-53.16	317.56	-2.44	-55.60
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(NC(C)=O)C=C1	REAL250004972628	1	37	0.0	-51.86	318.71	-2.14	-54.00
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(NC(C)=O)C=C1	REAL250004972629	0	37	0.0	-49.46	317.50	-1.09	-50.55
CC(=O)NC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=C1	REAL250004972630	0	35	0.0	-70.54	311.05	-2.17	-72.71
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC=C([N+](=O)[O-])C=C2)CC1	REAL250004972631	0	33	0.0	-44.97	302.18	0.17	-44.80
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004972632	0	33	0.0	-52.79	298.94	0.30	-52.49
O=C([N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1)C1CCC[NH2+]1	REAL250004972633	0	33	0.0	-38.22	294.73	1.07	-37.15
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004972634	0	32	0.0	-60.76	294.06	-0.34	-61.10
CC(N)C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004972635	0	28	-1.0	-37.93	268.82	-1.49	-39.42
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004972635	1	29	0.0	-42.77	271.74	-1.10	-43.87
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004972636	0	31	-1.0	-38.07	289.43	-0.66	-38.73
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004972636	1	32	0.0	-41.40	290.58	-0.35	-41.75
NOCC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004972637	0	26	-1.0	-42.58	261.35	-0.73	-43.31
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004972638	0	29	0.0	-39.99	272.75	0.19	-39.80
NC1(C(=O)[N-]S(=O)(=O)C2=CC=C([N+](=O)[O-])C=C2)CC1	REAL250004972639	0	29	-1.0	-39.61	278.47	-0.57	-40.18
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004972640	0	32	0.0	-51.03	294.31	0.74	-50.29
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004972641	0	32	0.0	-39.88	289.72	-0.28	-40.16
O=C([N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1)C1CC[NH2+]C1	REAL250004972642	0	33	0.0	-50.22	294.77	0.89	-49.33
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004972643	0	33	0.0	-36.48	304.41	1.75	-34.73
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004972644	0	28	-1.0	-37.91	268.82	-1.49	-39.40
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004972644	1	29	0.0	-42.96	272.12	-1.16	-44.12
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004972645	0	32	0.0	-38.66	289.62	0.69	-37.97
O=C([N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1)[C@@H]1CCC[NH2+]1	REAL250004972646	0	33	0.0	-38.12	295.47	1.10	-37.02
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004972647	0	28	-1.0	-40.94	268.81	-1.49	-42.43
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004972647	1	29	0.0	-42.76	271.75	-1.10	-43.86
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004972648	0	32	0.0	-38.59	294.43	1.04	-37.55
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=C([N+](=O)[O-])C=C2)C1	REAL250004972649	0	33	0.0	-60.68	298.92	0.07	-60.61
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004972650	0	32	0.0	-38.67	289.64	0.69	-37.98
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004972651	0	32	0.0	-56.63	289.96	-0.45	-57.08
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004972652	0	32	0.0	-39.86	289.72	-0.28	-40.14
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004972653	0	32	0.0	-39.87	289.71	-0.28	-40.15
NC1(C(=O)[N-]S(=O)(=O)C2=CC=C([N+](=O)[O-])C=C2)CCC1	REAL250004972654	0	32	-1.0	-39.83	294.36	-0.09	-39.92
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C([N+](=O)[O-])C=C2)CCC1	REAL250004972654	1	33	0.0	-45.93	296.30	0.19	-45.74
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004972655	0	31	-1.0	-41.14	287.48	-0.69	-41.83
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004972655	1	32	0.0	-41.38	290.57	-0.35	-41.73
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C([N+](=O)[O-])C=C2)C[NH2+]C1	REAL250004972656	0	33	0.0	-50.17	297.33	0.60	-49.57
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004972657	0	31	0.0	-40.63	300.18	1.54	-39.09
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004972657	1	30	-1.0	-41.46	297.20	0.16	-41.30
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=C([N+](=O)[O-])C=C2)C1	REAL250004972658	0	33	0.0	-59.45	298.31	0.04	-59.41
NC(C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1)C1CC1	REAL250004972659	0	32	-1.0	-38.84	300.32	0.05	-38.79
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1)C1CC1	REAL250004972659	1	33	0.0	-41.83	301.26	0.53	-41.30
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004972660	0	32	0.0	-38.71	289.64	0.69	-38.02
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C([N+](=O)[O-])C=C2)CC1	REAL250004972661	0	33	0.0	-44.05	300.37	1.63	-42.42
O=C([N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1)C1=CC[NH2+]C1	REAL250004972662	0	31	0.0	-59.84	289.76	0.78	-59.06
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004972663	0	32	-1.0	-40.88	300.74	-0.16	-41.04
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004972663	1	33	0.0	-41.59	303.82	0.18	-41.41
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004972664	0	29	-1.0	-43.81	281.55	-0.02	-43.83
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004972665	0	29	-1.0	-43.83	281.55	-0.02	-43.85
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004972666	0	28	-1.0	-35.58	275.31	-1.35	-36.93
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004972667	0	30	0.0	-58.07	282.90	-0.38	-58.45
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C)C=C1	REAL250004972668	0	38	-1.0	-48.08	321.32	0.62	-47.46
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)C=C1	REAL250004972668	1	39	0.0	-46.00	322.68	0.92	-45.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C)C=C1	REAL250004972669	0	38	-1.0	-51.23	319.31	0.58	-50.65
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)C=C1	REAL250004972669	1	39	0.0	-45.95	322.42	0.91	-45.04
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972670	0	39	0.0	-44.05	322.84	1.29	-42.76
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)C=C1	REAL250004972671	0	37	0.0	-42.53	308.36	1.88	-40.65
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972672	0	39	0.0	-44.04	322.84	1.29	-42.75
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]2CCCC[NH2+]2)C=C1	REAL250004972673	0	40	0.0	-40.15	324.78	2.67	-37.48
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])[C@@H]3C[C@@H]32)C=C1	REAL250004972674	0	38	0.0	-73.75	319.24	1.36	-72.39
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)CCCC1	REAL250004972675	0	40	0.0	-47.20	321.76	2.52	-44.68
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CCC2CC[NH2+]3)C=C1	REAL250004972676	0	38	0.0	-47.43	312.09	2.26	-45.17
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2N)C=C1	REAL250004972677	0	33	-1.0	-54.52	300.30	0.64	-53.88
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)C=C1	REAL250004972678	0	35	0.0	-48.55	298.42	1.33	-47.22
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CCC(C[NH2+]2)C3)C=C1	REAL250004972679	0	38	0.0	-46.83	313.40	1.94	-44.89
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972680	0	36	-1.0	-50.88	314.98	0.65	-50.23
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972680	1	37	0.0	-47.24	318.07	0.98	-46.26
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972681	0	42	0.0	-44.20	344.34	2.07	-42.13
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972682	0	42	0.0	-44.20	344.34	2.07	-42.13
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CCC[NH2+]2)C=C1	REAL250004972683	0	40	0.0	-61.37	331.19	2.65	-58.72
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)C=C1	REAL250004972684	0	37	0.0	-59.54	309.65	1.52	-58.02
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]CC2)C=C1	REAL250004972685	0	38	0.0	-73.95	313.06	2.50	-71.45
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])C=C1	REAL250004972686	0	36	0.0	-70.00	300.92	0.31	-69.69
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972687	0	42	0.0	-51.23	331.10	1.04	-50.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC2(C)C)C=C1	REAL250004972688	0	40	0.0	-60.72	323.98	1.82	-58.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)C=C1	REAL250004972689	0	34	0.0	-50.59	295.37	0.17	-50.42
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])C=C1	REAL250004972690	0	36	0.0	-43.30	295.94	0.35	-42.95
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)C=C1	REAL250004972691	0	35	0.0	-80.45	303.07	0.68	-79.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)C=C1	REAL250004972692	0	37	0.0	-47.43	309.90	1.15	-46.28
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+])C=C1	REAL250004972693	0	42	0.0	-44.86	327.66	2.00	-42.86
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004997461	0	37	0.0	-41.51	308.21	-1.44	-42.95
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004997462	0	35	0.0	-48.39	295.98	-4.20	-52.59
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(N)CC=CC1	REAL250004997463	0	31	-1.0	-45.68	275.03	-3.21	-48.89
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004997463	1	32	0.0	-49.59	278.60	-2.96	-52.55
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004997464	0	30	0.0	-66.06	272.72	-3.93	-69.99
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C	REAL250004997465	0	39	0.0	-56.78	315.43	-1.61	-58.39
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(N)C1CCCC1	REAL250004997466	0	36	-1.0	-48.28	299.05	-2.38	-50.66
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004997466	1	37	0.0	-48.74	301.41	-1.92	-50.66
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1N	REAL250004997467	0	30	-1.0	-55.71	279.21	-3.99	-59.70
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250004997468	0	38	0.0	-44.79	310.87	-0.95	-45.74
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004997469	0	37	0.0	-63.98	306.38	-2.44	-66.42
CCOCCC(N)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997470	0	36	-1.0	-44.74	317.16	-4.25	-48.99
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997470	1	37	0.0	-47.83	318.29	-3.95	-51.78
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004997471	0	37	0.0	-42.20	308.13	-1.52	-43.72
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004997472	0	35	0.0	-66.08	300.02	-4.54	-70.62
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997473	0	34	0.0	-52.91	300.97	-1.48	-54.39
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004997474	0	37	0.0	-65.44	303.46	-1.25	-66.69
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(N)CC(C)(C)C	REAL250004997475	0	38	-1.0	-43.85	314.54	-2.03	-45.88
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250004997475	1	39	0.0	-43.59	311.92	-1.99	-45.58
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004997476	0	37	0.0	-67.78	306.44	-2.32	-70.10
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(N)C1=CC=NN1C	REAL250004997477	0	33	-1.0	-44.85	300.26	-4.53	-49.38
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(CC(C)C)ON	REAL250004997478	0	36	-1.0	-45.84	313.88	-1.59	-47.43
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250004997479	0	33	0.0	-81.85	299.69	-3.59	-85.44
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=NOC(CN)=C1	REAL250004997480	0	29	-1.0	-51.44	277.72	-4.76	-56.20
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004997480	1	30	0.0	-81.96	281.19	-4.35	-86.31
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004997481	0	34	0.0	-60.35	288.59	-3.02	-63.37
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250004997482	0	38	0.0	-57.06	308.85	-0.61	-57.67
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2[NH3+]	REAL250004997483	0	38	0.0	-43.65	298.32	-1.63	-45.28
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250004997484	0	38	0.0	-45.24	307.32	-0.87	-46.11
CSC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997485	0	33	-1.0	-43.29	298.02	-3.27	-46.56
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004997486	0	32	0.0	-67.28	283.33	-2.85	-70.13
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C#N)CCCNC1	REAL250004997487	0	34	-1.0	-43.33	298.59	-3.37	-46.70
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250004997487	1	35	0.0	-55.48	301.62	-2.06	-57.54
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCCON	REAL250004997488	0	30	-1.0	-48.14	275.99	-3.93	-52.07
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C	REAL250004997489	0	39	0.0	-44.53	318.84	-1.98	-46.51
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1	REAL250004997490	0	35	0.0	-48.14	292.13	-2.61	-50.75
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CNC[C@@H](C)O1	REAL250004997490	1	34	-1.0	-45.09	289.10	-3.95	-49.04
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004997491	0	31	0.0	-67.99	285.44	-5.47	-73.46
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004997491	1	31	0.0	-84.19	285.34	-5.46	-89.65
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004997492	0	37	0.0	-39.01	303.80	-0.96	-39.97
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004997493	0	38	0.0	-67.70	309.43	-1.12	-68.82
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997494	0	30	-1.0	-45.14	274.08	-5.99	-51.13
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250004997495	0	36	0.0	-42.94	297.01	-2.58	-45.52
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250004997496	0	36	0.0	-42.84	297.01	-2.58	-45.42
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004997497	0	37	0.0	-38.97	303.75	-0.96	-39.93
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004997498	0	35	0.0	-46.52	299.35	-1.86	-48.38
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C	REAL250004997499	0	39	0.0	-44.49	318.89	-1.97	-46.46
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004997500	0	37	0.0	-65.32	305.33	-1.29	-66.61
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(C)(C)ON	REAL250004997501	0	30	-1.0	-49.73	269.90	-2.91	-52.64
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004997502	0	35	0.0	-64.97	296.66	-1.47	-66.44
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]C1	REAL250004997503	0	38	0.0	-56.82	316.69	-1.10	-57.92
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C2CCC[NH2+]2)CC1	REAL250004997504	0	38	0.0	-59.89	313.34	-0.15	-60.04
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004997505	0	35	0.0	-45.39	286.76	-4.55	-49.94
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997506	0	33	0.0	-42.92	280.36	-3.10	-46.02
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997507	0	33	0.0	-43.06	280.35	-3.10	-46.16
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004997508	0	34	0.0	-51.46	287.83	-2.99	-54.45
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(N)C1CC=CCC1	REAL250004997509	0	37	-1.0	-44.57	311.79	-1.58	-46.15
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC=CCC1	REAL250004997509	1	38	0.0	-47.65	312.65	-1.27	-48.92
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004997510	0	33	0.0	-73.68	289.29	-5.16	-78.84
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997511	0	33	-1.0	-45.19	305.04	-2.97	-48.16
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1F	REAL250004997512	0	30	-1.0	-55.72	281.64	-1.73	-57.45
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]C2	REAL250004997513	0	38	0.0	-64.06	308.52	-1.03	-65.09
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)CF	REAL250004997514	0	26	-1.0	-40.99	247.48	-4.97	-45.96
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1C	REAL250004997515	0	34	0.0	-67.86	303.24	-3.61	-71.47
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1C	REAL250004997515	1	33	-1.0	-46.90	299.77	-4.01	-50.91
CCOCC(N)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997516	0	33	-1.0	-43.36	296.46	-5.08	-48.44
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CNC=N1	REAL250004997517	0	33	-1.0	-53.51	300.29	-3.83	-57.34
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CN=CN1	REAL250004997517	1	33	-1.0	-48.03	298.49	-3.85	-51.88
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997518	0	32	-1.0	-46.98	281.18	-3.54	-50.52
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997518	1	33	0.0	-45.66	284.26	-3.21	-48.87
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004997519	0	37	0.0	-54.73	301.87	-1.60	-56.33
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250004997520	0	33	0.0	-67.36	284.36	-3.31	-70.67
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=NOC(CC[NH3+])=C1	REAL250004997521	0	33	0.0	-85.04	302.70	-3.59	-88.63
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004997522	0	34	0.0	-48.37	288.05	-2.52	-50.89
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004997523	0	35	0.0	-57.88	293.74	-2.63	-60.51
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004997524	0	35	0.0	-70.54	295.05	-1.55	-72.09
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004997525	0	35	0.0	-66.74	299.02	-4.61	-71.35
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250004997526	0	38	0.0	-72.48	309.62	-1.71	-74.19
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004997527	0	35	0.0	-68.15	292.00	-1.27	-69.42
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250004997528	0	38	0.0	-55.38	308.20	-1.06	-56.44
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004997529	0	34	0.0	-65.57	290.29	-3.03	-68.60
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004997530	0	35	0.0	-69.24	302.17	-2.12	-71.36
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=COC2=C1CNC2	REAL250004997531	0	31	-1.0	-52.16	286.19	-3.88	-56.04
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2	REAL250004997531	1	32	0.0	-69.42	289.73	-2.38	-71.80
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1C2CCCC([NH3+])C21	REAL250004997532	0	38	0.0	-67.33	315.12	-1.69	-69.02
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004997533	0	37	0.0	-57.27	303.81	-1.71	-58.98
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004997534	0	37	0.0	-64.14	310.88	-2.38	-66.52
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004997535	0	35	0.0	-51.47	292.48	-1.60	-53.07
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC2CC1C[NH2+]C2	REAL250004997536	0	38	0.0	-37.42	294.55	-0.40	-37.82
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004997537	0	35	0.0	-55.19	297.70	-1.56	-56.75
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004997538	0	34	0.0	-76.30	296.59	-2.81	-79.11
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004997539	0	34	0.0	-68.69	297.90	-2.76	-71.45
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004997540	0	32	0.0	-74.87	282.12	-2.82	-77.69
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@]12CC[C@@H](C[C@H]1[NH3+])C2	REAL250004997541	0	38	0.0	-52.67	308.24	-1.88	-54.55
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004997542	0	32	0.0	-58.23	277.32	-2.13	-60.36
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(N)CC(F)(F)C1	REAL250004997543	0	30	-1.0	-42.20	276.37	-3.45	-45.65
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1NCCO[C@H]1C	REAL250004997544	0	34	-1.0	-45.02	291.02	-4.45	-49.47
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]CCO[C@H]1C	REAL250004997544	1	35	0.0	-40.32	294.28	-3.14	-43.46
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004997545	0	35	0.0	-41.70	289.83	-1.48	-43.18
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(N)C1CC2CC2C1	REAL250004997546	0	37	-1.0	-44.39	313.00	-1.66	-46.05
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CC2C1	REAL250004997546	1	38	0.0	-47.72	316.76	-1.25	-48.97
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=C1	REAL250004997547	0	34	0.0	-80.30	308.31	-3.79	-84.09
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250004997548	0	34	0.0	-56.90	288.26	-2.07	-58.97
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004997549	0	38	0.0	-55.78	323.65	-0.06	-55.84
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004997550	0	38	0.0	-64.75	320.39	0.10	-64.65
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004997551	0	38	0.0	-48.05	316.18	0.87	-47.18
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004997552	0	37	0.0	-73.78	315.50	-0.55	-74.33
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)C(C)N	REAL250004997553	0	33	-1.0	-56.72	289.96	-1.63	-58.35
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250004997553	1	34	0.0	-52.01	293.18	-1.30	-53.31
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1OC	REAL250004997554	0	36	-1.0	-57.55	308.94	-0.89	-58.44
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1OC	REAL250004997554	1	37	0.0	-50.66	312.02	-0.56	-51.22
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)CON	REAL250004997555	0	31	-1.0	-58.39	282.79	-0.92	-59.31
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1OC	REAL250004997556	0	34	0.0	-49.20	294.19	0.00	-49.20
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)C1(N)CC1	REAL250004997557	0	34	-1.0	-55.49	299.90	-0.77	-56.26
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1OC	REAL250004997558	0	37	0.0	-62.63	315.75	0.54	-62.09
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250004997559	0	37	0.0	-49.60	311.15	-0.47	-50.07
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004997560	0	38	0.0	-64.54	316.77	0.72	-63.82
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004997561	0	38	0.0	-45.75	325.87	1.55	-44.20
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H](C)N	REAL250004997562	0	33	-1.0	-57.16	290.26	-1.69	-58.85
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250004997562	1	34	0.0	-52.01	293.18	-1.31	-53.32
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1OC	REAL250004997563	0	37	0.0	-48.27	311.08	0.49	-47.78
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004997564	0	38	0.0	-49.09	317.35	0.82	-48.27
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)[C@H](C)N	REAL250004997565	0	33	-1.0	-53.76	290.25	-1.69	-55.45
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250004997565	1	34	0.0	-52.31	293.57	-1.37	-53.68
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1OC	REAL250004997566	0	37	0.0	-47.67	315.88	0.84	-46.83
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004997567	0	38	0.0	-73.76	320.29	-0.12	-73.88
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1OC	REAL250004997568	0	37	0.0	-48.24	311.08	0.50	-47.74
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250004997569	0	37	0.0	-68.54	311.40	-0.65	-69.19
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250004997570	0	37	0.0	-49.60	311.16	-0.48	-50.08
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250004997571	0	37	0.0	-49.47	311.16	-0.48	-49.95
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)C1(N)CCC1	REAL250004997572	0	37	-1.0	-55.79	315.80	-0.30	-56.09
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004997572	1	38	0.0	-55.11	317.74	-0.02	-55.13
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1OC	REAL250004997573	0	36	-1.0	-57.49	308.94	-0.89	-58.38
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1OC	REAL250004997573	1	37	0.0	-50.54	312.02	-0.56	-51.10
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004997574	0	38	0.0	-61.21	318.76	0.39	-60.82
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1OC	REAL250004997575	0	36	0.0	-49.48	321.63	1.33	-48.15
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1OC	REAL250004997575	1	35	-1.0	-57.49	318.65	-0.04	-57.53
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004997576	0	38	0.0	-72.08	319.75	-0.16	-72.24
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)C(N)C1CC1	REAL250004997577	0	37	-1.0	-55.11	321.76	-0.15	-55.26
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004997577	1	38	0.0	-53.48	319.57	0.16	-53.32
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1OC	REAL250004997578	0	37	0.0	-48.21	311.08	0.49	-47.72
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2OC)CC1	REAL250004997579	0	38	0.0	-53.82	321.80	1.43	-52.39
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004997580	0	36	0.0	-72.30	311.21	0.58	-71.72
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1OC	REAL250004997581	0	37	-1.0	-53.78	324.17	-0.33	-54.11
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1OC	REAL250004997581	1	38	0.0	-50.53	325.26	-0.01	-50.54
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)[C@H](C)ON	REAL250004997582	0	34	-1.0	-58.36	303.70	-0.24	-58.60
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H](C)ON	REAL250004997583	0	34	-1.0	-58.35	303.69	-0.23	-58.58
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H](N)CF	REAL250004997584	0	33	-1.0	-52.35	296.20	-1.55	-53.90
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004997585	0	35	0.0	-70.34	304.34	-0.58	-70.92
CC(C)C[C@H](C[NH3+])CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997586	0	42	0.0	-59.13	342.05	0.99	-58.14
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997587	0	35	-1.0	-53.11	303.87	-0.54	-53.65
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997587	1	36	0.0	-49.68	307.06	-0.24	-49.92
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997588	0	35	-1.0	-49.74	305.70	-0.52	-50.26
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997588	1	36	0.0	-50.97	305.82	0.01	-50.96
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997589	0	36	0.0	-46.96	307.22	0.10	-46.86
N#CCCCS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004997590	0	34	0.0	-44.91	292.48	0.74	-44.17
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997591	0	36	0.0	-46.99	307.23	0.10	-46.89
N#CCCCS(=O)(=O)[N-]C(=O)C1CC2CC([NH3+])C2C1	REAL250004997592	0	38	0.0	-78.05	313.21	0.79	-77.26
N#CCCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004997593	0	37	0.0	-43.22	309.16	1.47	-41.75
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004997594	0	35	0.0	-78.24	303.54	0.20	-78.04
N#CCCCS(=O)(=O)[N-]C(=O)C1(N)CC2CCC1CC2	REAL250004997595	0	40	-1.0	-56.18	321.55	0.73	-55.45
N#CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC1CC2	REAL250004997595	1	41	0.0	-58.82	324.21	1.08	-57.74
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCCC#N)CCCC1	REAL250004997596	0	37	0.0	-56.09	306.13	1.32	-54.77
N#CCCCS(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1F	REAL250004997597	0	33	-1.0	-55.39	307.26	0.58	-54.81
N#CCCCS(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004997598	0	35	0.0	-55.86	297.32	0.99	-54.87
CN1C=C(C(=O)[N-]S(=O)(=O)CCCC#N)C(N)=N1	REAL250004997599	0	30	-1.0	-57.60	284.67	-0.53	-58.13
N#CCCCS(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004997600	0	32	0.0	-56.28	282.79	0.19	-56.09
N#CCCCS(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004997601	0	35	0.0	-54.53	297.80	0.78	-53.75
N#CCCCS(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250004997602	0	38	0.0	-70.97	314.73	1.72	-69.25
N#CCCCS(=O)(=O)[N-]C(=O)C1CC12CCC([NH3+])CC2	REAL250004997603	0	41	0.0	-84.71	341.10	1.46	-83.25
C=CCCC(N)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997604	0	33	-1.0	-52.80	299.35	-0.51	-53.31
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997604	1	34	0.0	-51.18	302.45	-0.18	-51.36
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997605	0	39	0.0	-47.16	328.72	0.88	-46.28
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])S1	REAL250004997606	0	31	0.0	-88.06	300.74	-0.12	-88.18
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997607	0	39	0.0	-47.16	328.72	0.88	-46.28
N#CCCCS(=O)(=O)[N-]C(=O)C(C#N)C1CC[NH2+]CC1	REAL250004997608	0	38	0.0	-67.54	326.46	1.33	-66.21
N#CCCCS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004997609	0	37	0.0	-65.43	315.54	1.49	-63.94
N#CCCCS(=O)(=O)[N-]C(=O)CC1CSCC[NH2+]1	REAL250004997610	0	35	0.0	-45.40	308.77	1.23	-44.17
N#CCCCS(=O)(=O)[N-]C(=O)CC1CC2CCC(C1)[NH2+]2	REAL250004997611	0	41	0.0	-67.50	326.68	1.98	-65.52
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997612	0	34	0.0	-61.45	288.44	0.27	-61.18
N#CCCCS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004997613	0	35	0.0	-79.43	297.42	1.34	-78.09
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997614	0	39	0.0	-56.62	315.47	-0.12	-56.74
CC1([NH3+])CCCCC1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997615	0	40	0.0	-48.06	314.26	0.44	-47.62
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997616	0	37	0.0	-64.55	309.41	0.63	-63.92
N#CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1N	REAL250004997617	0	36	-1.0	-52.35	323.79	2.11	-50.24
COCC1(C(=O)[N-]S(=O)(=O)CCCC#N)CC[NH2+]C1	REAL250004997618	0	38	0.0	-57.78	323.63	-0.23	-58.01
N#CCCCCC(N)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997619	0	36	-1.0	-58.26	328.88	0.23	-58.03
N#CCCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997619	1	37	0.0	-62.02	331.97	0.56	-61.46
N#CCCCS(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004997620	0	32	0.0	-85.76	287.43	-0.45	-86.21
CN1CC(C(=O)[N-]S(=O)(=O)CCCC#N)NCC1=O	REAL250004997621	0	34	-1.0	-50.39	305.45	-2.65	-53.04
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997622	0	34	0.0	-50.76	294.28	-0.02	-50.78
CC(C)C(C(=O)[N-]S(=O)(=O)CCCC#N)C(C)[NH3+]	REAL250004997623	0	39	0.0	-50.22	318.67	0.22	-50.00
CC(C)C([NH3+])C(C)(C)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997624	0	42	0.0	-67.99	326.37	0.70	-67.29
N#CCCCC(N)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997625	0	33	-1.0	-51.60	309.37	-0.53	-52.13
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997625	1	34	0.0	-57.13	310.50	-0.23	-57.36
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997626	0	37	0.0	-72.63	308.12	0.10	-72.53
N#CCCCS(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250004997627	0	38	0.0	-55.30	318.13	1.75	-53.55
CCC1(C(=O)[N-]S(=O)(=O)CCCC#N)CCC[NH2+]1	REAL250004997628	0	37	0.0	-53.47	306.80	1.80	-51.67
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004997629	0	34	0.0	-64.83	297.49	0.69	-64.14
N#CCCCS(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004997630	0	31	0.0	-82.83	292.37	-1.11	-83.94
N#CCCCS(=O)(=O)[N-]C(=O)C1=COC(CN)=C1	REAL250004997630	1	30	-1.0	-57.59	288.91	-1.51	-59.10
CN1N=CC(N)=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997631	0	30	-1.0	-53.28	279.55	-1.04	-54.32
N#CCCCS(=O)(=O)[N-]C(=O)CCSCCC[NH3+]	REAL250004997632	0	37	0.0	-80.43	337.82	0.67	-79.76
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997633	0	34	0.0	-73.88	298.42	-1.69	-75.57
N#CCCCS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004997634	0	34	0.0	-63.92	298.40	-0.30	-64.22
N#CCCCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004997635	0	35	0.0	-89.54	308.53	0.27	-89.27
N#CCCCS(=O)(=O)[N-]C(=O)C1(N)CC2(CCC2)C1	REAL250004997636	0	37	-1.0	-54.74	315.64	0.52	-54.22
N#CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250004997636	1	38	0.0	-60.55	318.89	0.80	-59.75
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)N=N1	REAL250005000461	0	32	0.0	-62.80	279.62	-2.09	-64.89
CC1=CC=C(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])N=N1	REAL250005000462	0	32	0.0	-70.42	295.05	-6.34	-76.76
CC1=CC=C(S(=O)(=O)[N-]C(=O)CNC(=O)CN)N=N1	REAL250005000462	1	31	-1.0	-51.31	291.75	-6.74	-58.05
CC1=CC=C(S(=O)(=O)[N-]C(=O)CN2CC[NH2+]CC2)N=N1	REAL250005000463	0	37	0.0	-68.68	311.36	-3.48	-72.16
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)N=N1	REAL250005000464	0	35	0.0	-47.25	310.41	-0.42	-47.67
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC([NH3+])CC2)N=N1	REAL250005000465	0	38	0.0	-67.52	312.03	-1.87	-69.39
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)N=N1	REAL250005000466	0	35	0.0	-57.37	310.28	-0.71	-58.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)N=N1	REAL250005000467	0	34	0.0	-43.20	296.68	-1.52	-44.72
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)N=N1	REAL250005000468	0	37	0.0	-55.61	318.23	-0.94	-56.55
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)N=N1	REAL250005000469	0	32	0.0	-45.15	288.72	-1.26	-46.41
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)N=N1	REAL250005000470	0	35	0.0	-46.21	297.94	-1.11	-47.32
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000471	0	31	0.0	-47.74	273.94	-2.33	-50.07
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C)N=N1	REAL250005000472	0	33	-1.0	-53.21	287.90	-2.77	-55.98
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)N=N1	REAL250005000472	1	34	0.0	-50.07	290.08	-2.77	-52.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)N=N1	REAL250005000473	0	32	0.0	-46.39	280.99	-2.04	-48.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)N=N1	REAL250005000474	0	35	0.0	-46.20	297.95	-1.10	-47.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C)N=N1	REAL250005000475	0	33	-1.0	-52.91	288.65	-2.81	-55.72
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)N=N1	REAL250005000475	1	34	0.0	-51.42	290.98	-2.44	-53.86
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000476	0	36	-1.0	-50.00	307.92	-2.10	-52.10
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000476	1	37	0.0	-48.50	309.75	-1.85	-50.35
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)N=N1	REAL250005000477	0	33	0.0	-72.91	292.42	-1.38	-74.29
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)N=N1	REAL250005000478	0	35	0.0	-46.94	299.25	-1.11	-48.05
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)N=N1	REAL250005000479	0	33	0.0	-64.70	290.78	-2.59	-67.29
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CNCCO2)N=N1	REAL250005000479	1	32	-1.0	-55.19	287.61	-3.95	-59.14
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000480	0	31	0.0	-45.06	279.51	-2.02	-47.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)N=N1	REAL250005000481	0	32	0.0	-72.05	283.20	-2.94	-74.99
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000482	0	33	-1.0	-53.19	294.06	-2.98	-56.17
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000482	1	34	0.0	-48.47	297.15	-2.65	-51.12
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CSCN2)N=N1	REAL250005000483	0	29	-1.0	-51.38	279.03	-3.35	-54.73
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)N=N1	REAL250005000483	1	30	0.0	-46.96	280.80	-2.10	-49.06
COCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000484	0	34	-1.0	-50.75	308.19	-4.66	-55.41
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000484	1	35	0.0	-51.31	309.32	-4.36	-55.67
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000485	0	31	0.0	-45.57	274.71	-2.37	-47.94
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000486	0	36	-1.0	-49.96	317.51	-2.17	-52.13
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000486	1	37	0.0	-48.42	318.65	-1.87	-50.29
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]C2)N=N1	REAL250005000487	0	38	0.0	-70.87	315.61	-0.64	-71.51
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])N=N1	REAL250005000488	0	31	0.0	-64.83	275.03	-3.52	-68.35
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]CC2)N=N1	REAL250005000489	0	38	0.0	-58.57	312.44	-1.01	-59.58
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]C2)N=N1	REAL250005000490	0	38	0.0	-50.01	311.64	-0.74	-50.75
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)N=N1	REAL250005000491	0	35	0.0	-59.88	299.26	-1.69	-61.57
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)CC[NH2+]C1	REAL250005000492	0	38	0.0	-53.25	313.85	-0.42	-53.67
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])N=N1	REAL250005000493	0	31	0.0	-48.09	274.02	-3.29	-51.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])N=N1	REAL250005000494	0	31	0.0	-49.91	274.02	-3.30	-53.21
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]([NH3+])CC2)N=N1	REAL250005000495	0	38	0.0	-81.11	318.56	-1.72	-82.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])CC2)N=N1	REAL250005000496	0	38	0.0	-67.47	312.01	-1.87	-69.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)N=N1	REAL250005000497	0	37	0.0	-46.06	309.89	-2.02	-48.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(N)N=C2)N=N1	REAL250005000498	0	30	-1.0	-56.20	285.78	-2.20	-58.40
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CCC2)N=N1	REAL250005000499	0	31	-1.0	-51.01	279.42	-3.16	-54.17
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)N=N1	REAL250005000499	1	32	0.0	-49.21	281.37	-2.89	-52.10
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COCCN2)N=N1	REAL250005000500	0	32	-1.0	-51.28	286.87	-4.93	-56.21
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COCC[NH2+]2)N=N1	REAL250005000500	1	33	0.0	-45.61	289.10	-3.50	-49.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)N=N1	REAL250005000501	0	35	0.0	-47.91	298.38	-1.37	-49.28
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2COCCN2)N=N1	REAL250005000502	0	32	-1.0	-51.89	286.81	-4.83	-56.72
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2COCC[NH2+]2)N=N1	REAL250005000502	1	33	0.0	-43.92	289.86	-3.54	-47.46
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=C(N)S2)N=N1	REAL250005000503	0	27	-1.0	-55.95	277.22	-3.13	-59.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)COCC[NH3+])N=N1	REAL250005000504	0	32	0.0	-66.18	291.44	-3.72	-69.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])N=N1	REAL250005000505	0	37	0.0	-65.56	313.59	-2.20	-67.76
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])N=N1	REAL250005000506	0	34	0.0	-67.57	297.11	-2.67	-70.24
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCCC[NH2+]2)N=N1	REAL250005000507	0	38	0.0	-42.69	310.72	-0.74	-43.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])N=N1	REAL250005000508	0	34	0.0	-46.09	289.99	-2.72	-48.81
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])O2)N=N1	REAL250005000509	0	32	0.0	-83.05	298.80	-2.98	-86.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(CN)O2)N=N1	REAL250005000509	1	31	-1.0	-58.75	295.34	-3.39	-62.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CCC(CC2)[NH2+]3)N=N1	REAL250005000510	0	36	0.0	-50.10	304.48	-1.19	-51.29
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)N=N1	REAL250005000511	0	32	0.0	-60.07	285.99	-2.17	-62.24
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCN2C)N=N1	REAL250005000512	0	37	0.0	-61.83	311.68	-3.83	-65.66
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000513	0	30	-1.0	-52.90	272.54	-3.74	-56.64
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000513	1	31	0.0	-49.62	274.88	-3.38	-53.00
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)N=N1	REAL250005000514	0	35	0.0	-48.00	299.76	-1.54	-49.54
COCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000515	0	31	-1.0	-50.85	286.97	-5.43	-56.28
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CC3)N=N1	REAL250005000516	0	36	0.0	-63.46	310.67	-1.05	-64.51
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)CC(F)F)N=N1	REAL250005000517	0	30	-1.0	-48.42	285.97	-3.30	-51.72
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])N=N1	REAL250005000518	0	37	0.0	-72.62	304.08	-2.19	-74.81
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]C3)N=N1	REAL250005000519	0	36	0.0	-71.35	309.02	-0.72	-72.07
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)N=N1	REAL250005000520	0	32	0.0	-57.89	282.39	-2.47	-60.36
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000521	0	32	0.0	-63.54	290.04	-3.99	-67.53
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000522	0	30	0.0	-46.85	285.25	-1.53	-48.38
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000522	1	29	-1.0	-52.83	282.27	-2.90	-55.73
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(N)=NN2C)N=N1	REAL250005000523	0	31	-1.0	-51.58	290.33	-2.29	-53.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN(C)C(N)=C2)N=N1	REAL250005000524	0	31	-1.0	-63.02	293.52	-2.82	-65.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)N=N1	REAL250005000525	0	37	0.0	-44.39	318.79	-0.58	-44.97
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)CCC1	REAL250005000526	0	35	0.0	-46.82	297.26	-1.15	-47.97
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000527	0	34	0.0	-43.78	296.39	-1.52	-45.30
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000528	0	37	0.0	-43.44	317.89	-0.76	-44.20
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)N=N1	REAL250005000529	0	35	0.0	-43.79	305.60	-0.76	-44.55
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2C)N=N1	REAL250005000530	0	38	0.0	-48.75	308.07	-0.55	-49.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)N=N1	REAL250005000531	0	35	0.0	-68.04	300.14	-1.37	-69.41
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)N=N1	REAL250005000532	0	33	0.0	-66.00	290.01	-2.55	-68.55
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CNCCO2)N=N1	REAL250005000532	1	32	-1.0	-55.23	287.61	-3.95	-59.18
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=N2)N=N1	REAL250005000533	0	30	-1.0	-60.99	286.06	-2.26	-63.25
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)N=N1	REAL250005000534	0	35	0.0	-48.37	299.58	-2.23	-50.60
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)CC2CC2)N=N1	REAL250005000535	0	34	-1.0	-50.04	305.87	-2.19	-52.23
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)N=N1	REAL250005000535	1	35	0.0	-49.81	306.32	-1.83	-51.64
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CC[NH2+]C2)N=N1	REAL250005000536	0	38	0.0	-69.59	322.58	-0.63	-70.22
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=C(N)C=N2)N=N1	REAL250005000537	0	29	-1.0	-59.16	280.76	-4.11	-63.27
C=CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000538	0	37	-1.0	-49.80	330.32	-1.61	-51.41
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000538	1	38	0.0	-48.16	331.46	-1.31	-49.47
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)N=N1	REAL250005000539	0	33	0.0	-65.99	290.01	-2.55	-68.54
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CNCCO2)N=N1	REAL250005000539	1	32	-1.0	-55.42	286.83	-3.92	-59.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCC2)N=N1	REAL250005000540	0	38	0.0	-58.21	312.72	-0.92	-59.13
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C2CCC2)N=N1	REAL250005000541	0	34	-1.0	-50.91	301.09	-2.45	-53.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)N=N1	REAL250005000541	1	35	0.0	-50.56	302.76	-2.04	-52.60
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000542	0	34	0.0	-59.95	296.77	-1.64	-61.59
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000543	0	34	0.0	-45.01	293.57	-1.64	-46.65
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)N=N1	REAL250005000544	0	32	0.0	-68.80	282.60	-2.98	-71.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCCC[NH2+]2)N=N1	REAL250005000545	0	38	0.0	-52.10	310.68	-0.57	-52.67
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])N=N1	REAL250005000546	0	34	0.0	-66.13	291.32	-2.90	-69.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=N2)N=N1	REAL250005000547	0	30	-1.0	-62.60	285.91	-3.11	-65.71
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]CC2)N=N1	REAL250005000548	0	38	0.0	-71.41	309.97	-0.95	-72.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)CC[NH2+]2)N=N1	REAL250005000549	0	38	0.0	-44.35	320.02	-0.62	-44.97
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC[NH2+]C2)N=N1	REAL250005000550	0	38	0.0	-63.64	308.87	-0.94	-64.58
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000551	0	37	0.0	-69.89	322.38	-0.74	-70.63
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC2C[NH3+])N=N1	REAL250005000552	0	38	0.0	-56.84	314.63	-1.84	-58.68
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CSCN2)N=N1	REAL250005000553	0	29	-1.0	-48.09	277.52	-3.52	-51.61
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)N=N1	REAL250005000553	1	30	0.0	-44.41	278.92	-2.11	-46.52
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)N=N1	REAL250005000554	0	35	0.0	-50.06	294.85	-1.30	-51.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O)N=N1	REAL250005000555	0	31	-1.0	-53.17	290.28	-7.61	-60.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CCC(C)C2)N=N1	REAL250005000556	0	37	-1.0	-52.77	315.43	-1.86	-54.63
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC(C)C2)N=N1	REAL250005000556	1	38	0.0	-55.70	318.59	-1.62	-57.32
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])N=N1	REAL250005000557	0	33	0.0	-43.31	286.85	-4.79	-48.10
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C3NCCOC32)N=N1	REAL250005000558	0	33	-1.0	-54.37	286.63	-4.18	-58.55
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C3[NH2+]CCOC32)N=N1	REAL250005000558	1	34	0.0	-62.52	297.85	-3.03	-65.55
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000559	0	35	0.0	-47.82	306.92	-4.17	-51.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C3CCC[NH2+]C32)N=N1	REAL250005000560	0	36	0.0	-64.57	306.32	-0.67	-65.24
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C2CC2)N=N1	REAL250005000561	0	31	-1.0	-53.88	280.00	-2.80	-56.68
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)N=N1	REAL250005000561	1	32	0.0	-49.99	285.56	-2.49	-52.48
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CCCC2C)N=N1	REAL250005000562	0	37	-1.0	-55.71	310.85	-2.01	-57.72
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2C)N=N1	REAL250005000562	1	38	0.0	-56.51	312.93	-1.67	-58.18
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]2(C)C[NH2+]C[C@H]2C)N=N1	REAL250005000563	0	38	0.0	-61.21	312.68	-1.21	-62.42
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])N=N1	REAL250005000564	0	34	0.0	-71.70	296.31	-2.89	-74.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC[C@H]2CCC[NH2+]2)N=N1	REAL250005000565	0	38	0.0	-63.29	322.28	-0.32	-63.61
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000566	0	31	0.0	-47.48	273.93	-2.31	-49.79
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)CC1	REAL250005000567	0	32	0.0	-48.09	285.44	-1.43	-49.52
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000568	0	36	-1.0	-53.26	314.78	-2.16	-55.42
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000568	1	37	0.0	-49.97	317.87	-1.83	-51.80
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=NC(N)=C2)N=N1	REAL250005000569	0	30	-1.0	-54.10	286.16	-2.18	-56.28
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C2(C)CC2)N=N1	REAL250005000570	0	34	-1.0	-53.25	295.03	-2.03	-55.28
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23COC(C[NH2+]2)C3)N=N1	REAL250005000571	0	34	0.0	-45.54	297.09	-3.55	-49.09
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23COC(CN2)C3)N=N1	REAL250005000571	1	33	-1.0	-52.99	292.88	-4.66	-57.65
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)N=N1	REAL250005000572	0	35	0.0	-74.31	300.31	-2.34	-76.65
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)N=N1	REAL250005000573	0	30	0.0	-69.71	274.07	-2.24	-71.95
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)N=N1	REAL250005000574	0	33	0.0	-67.96	289.27	-1.33	-69.29
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000575	0	31	-1.0	-49.56	287.80	-3.20	-52.76
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000575	1	32	0.0	-48.77	288.89	-2.88	-51.65
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)N=N1	REAL250005000576	0	31	-1.0	-55.74	279.80	-6.74	-62.48
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)N=N1	REAL250005000577	0	31	-1.0	-55.74	279.80	-6.74	-62.48
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)N=N1	REAL250005000578	0	35	0.0	-63.35	297.97	-1.41	-64.76
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=C2)N=N1	REAL250005000579	0	32	0.0	-57.97	295.21	-3.04	-61.01
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(CN)OC=C2)N=N1	REAL250005000579	1	31	-1.0	-54.19	291.74	-3.45	-57.64
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC(C)C2)N=N1	REAL250005000580	0	38	0.0	-55.18	312.49	-0.82	-56.00
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+][C@@H]2C)N=N1	REAL250005000581	0	38	0.0	-48.80	308.10	-0.56	-49.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@H](C)C2)N=N1	REAL250005000582	0	38	0.0	-63.44	318.67	-0.78	-64.22
CC1=CC=C(S(=O)(=O)[N-]C(=O)CSCC[NH3+])N=N1	REAL250005000583	0	32	0.0	-77.72	302.17	-2.83	-80.55
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)N=N1	REAL250005000584	0	35	0.0	-48.01	299.77	-1.55	-49.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)N=N1	REAL250005000585	0	35	0.0	-46.33	303.96	-1.75	-48.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C)[NH2+]C2)N=N1	REAL250005000586	0	38	0.0	-49.33	312.75	-0.53	-49.86
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=CO2)N=N1	REAL250005000587	0	32	0.0	-55.57	293.59	-3.12	-58.69
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(C)C[NH2+]2)N=N1	REAL250005000588	0	38	0.0	-44.70	319.25	-0.60	-45.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(N)C(C)C)N=N1	REAL250005000589	0	36	-1.0	-54.69	302.73	-2.63	-57.32
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)N=N1	REAL250005000589	1	37	0.0	-46.60	305.32	-2.23	-48.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C)C[NH2+]2)N=N1	REAL250005000590	0	38	0.0	-51.70	311.72	-0.78	-52.48
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])N=N1	REAL250005000591	0	35	0.0	-70.57	312.39	-4.01	-74.58
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CC3)N=N1	REAL250005000592	0	36	0.0	-49.96	307.84	-0.54	-50.50
CC1=CC=C(S(=O)(=O)[N-]C(=O)CN2C=C(N)C=N2)N=N1	REAL250005000593	0	31	-1.0	-58.90	293.29	-3.21	-62.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])N=N1	REAL250005000594	0	35	0.0	-68.23	308.07	-2.20	-70.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC[C@H]2C[C@@H]([NH3+])C2)N=N1	REAL250005000595	0	38	0.0	-77.75	326.13	-1.39	-79.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)N=N1	REAL250005000596	0	35	0.0	-72.78	304.01	-2.25	-75.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)N=N1	REAL250005000597	0	35	0.0	-53.00	299.95	-2.46	-55.46
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H](C)[NH2+]2)N=N1	REAL250005000598	0	38	0.0	-43.58	318.93	-0.41	-43.99
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000599	0	37	0.0	-65.91	315.56	-1.86	-67.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)N=N1	REAL250005000600	0	35	0.0	-67.82	305.27	-1.92	-69.74
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000601	0	34	0.0	-56.57	301.06	-1.48	-58.05
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)N=N1	REAL250005000602	0	38	0.0	-73.16	318.57	-1.72	-74.88
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000603	0	34	-1.0	-52.60	304.21	-4.48	-57.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C2CC[NH2+]C2)N=N1	REAL250005000604	0	38	0.0	-61.88	317.48	-0.91	-62.79
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC(C)(C)C[NH2+]2)N=N1	REAL250005000605	0	38	0.0	-47.94	320.20	-0.94	-48.88
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C[NH2+]2)N=N1	REAL250005000606	0	38	0.0	-44.82	321.12	-0.88	-45.70
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CC=CC2)N=N1	REAL250005000607	0	32	-1.0	-51.57	287.39	-2.63	-54.20
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)N=N1	REAL250005000607	1	33	0.0	-51.78	290.70	-2.35	-54.13
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])N=N1	REAL250005000608	0	31	0.0	-70.16	285.61	-3.37	-73.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C2CCCC2)N=N1	REAL250005000609	0	37	-1.0	-51.03	313.21	-1.74	-52.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCCC2)N=N1	REAL250005000609	1	38	0.0	-52.86	313.55	-1.33	-54.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2N)N=N1	REAL250005000610	0	31	-1.0	-62.58	291.32	-3.38	-65.96
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]2(C)CC[C@@H]([NH3+])C2)N=N1	REAL250005000611	0	38	0.0	-72.80	318.85	-1.86	-74.66
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC(C)(C)C[NH2+]2)N=N1	REAL250005000612	0	38	0.0	-47.10	320.38	-0.86	-47.96
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000613	0	35	0.0	-56.24	313.86	-0.92	-57.16
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]C2)N=N1	REAL250005000614	0	38	0.0	-70.88	315.61	-0.64	-71.52
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]([NH3+])C2)N=N1	REAL250005000615	0	38	0.0	-73.14	318.56	-1.73	-74.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)ON)N=N1	REAL250005000616	0	28	-1.0	-55.37	265.86	-3.05	-58.42
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NOC(CN)=C2)N=N1	REAL250005000617	0	30	-1.0	-57.80	289.83	-4.15	-61.95
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NOC(C[NH3+])=C2)N=N1	REAL250005000617	1	31	0.0	-87.64	293.29	-3.75	-91.39
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])N=N1	REAL250005000618	0	35	0.0	-63.03	298.05	-2.16	-65.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)N=N1	REAL250005000619	0	33	0.0	-70.27	296.27	-2.29	-72.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)N=N1	REAL250005000620	0	28	-1.0	-55.75	265.85	-3.04	-58.79
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCON)N=N1	REAL250005000621	0	31	-1.0	-53.86	288.87	-3.37	-57.23
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=NN2)N=N1	REAL250005000622	0	32	0.0	-72.99	297.56	-4.88	-77.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NNC(C[NH3+])=C2)N=N1	REAL250005000622	1	32	0.0	-89.85	297.45	-4.85	-94.70
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(CN)=NN2)N=N1	REAL250005000622	1	31	-1.0	-51.43	294.09	-5.28	-56.71
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCCC[NH2+]2)N=N1	REAL250005000623	0	38	0.0	-45.03	315.91	-0.36	-45.39
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000624	0	31	-1.0	-51.19	286.95	-5.43	-56.62
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)N=N1	REAL250005000625	0	37	0.0	-49.01	309.12	-1.98	-50.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)N=N1	REAL250005000626	0	37	0.0	-45.71	306.62	-1.89	-47.60
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCCC[NH2+]2)N=N1	REAL250005000627	0	38	0.0	-43.19	315.90	-0.35	-43.54
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)C[NH2+]3)N=N1	REAL250005000628	0	36	0.0	-52.17	311.38	-1.23	-53.40
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[NH2+]C2)N=N1	REAL250005000629	0	38	0.0	-71.37	315.61	-0.65	-72.02
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)ON)N=N1	REAL250005000630	0	31	-1.0	-55.20	282.78	-2.35	-57.55
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@]2(C)C[NH2+]C3)N=N1	REAL250005000631	0	36	0.0	-71.18	308.32	-0.85	-72.03
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000632	0	34	0.0	-47.18	292.47	-2.49	-49.67
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000633	0	34	0.0	-49.02	292.47	-2.49	-51.51
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])N=N1	REAL250005000634	0	35	0.0	-58.65	299.37	-2.36	-61.01
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC([NH3+])(C2)CO3)N=N1	REAL250005000635	0	34	0.0	-78.95	301.43	-4.56	-83.51
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)N=N1	REAL250005000636	0	27	-1.0	-48.76	259.81	-4.41	-53.17
CCOCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000637	0	34	-1.0	-51.01	308.83	-4.46	-55.47
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000638	0	33	-1.0	-53.01	294.04	-2.97	-55.98
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000638	1	34	0.0	-49.98	296.37	-2.61	-52.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C)CC[NH2+]C2)N=N1	REAL250005000639	0	38	0.0	-61.14	313.98	-1.00	-62.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+])N=N1	REAL250005000640	0	34	0.0	-72.57	301.48	-2.87	-75.44
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)N=N1	REAL250005000641	0	35	0.0	-47.88	300.19	-1.84	-49.72
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])N=N1	REAL250005000642	0	29	0.0	-67.99	267.22	-3.40	-71.39
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC=C[C@H]([NH3+])C2)N=N1	REAL250005000643	0	36	0.0	-61.72	306.64	-2.08	-63.80
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[NH2+]C[C@H]32)N=N1	REAL250005000644	0	36	0.0	-74.60	305.97	-1.00	-75.60
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]CCC2)N=N1	REAL250005000645	0	36	0.0	-74.43	304.10	-0.68	-75.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)N=N1	REAL250005000646	0	35	0.0	-70.21	303.20	-2.48	-72.69
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC23CC([NH3+])C3)N=N1	REAL250005000647	0	36	0.0	-74.78	315.08	-1.57	-76.35
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2(C)C)N=N1	REAL250005000648	0	38	0.0	-57.55	315.46	-1.04	-58.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(CC[NH3+])CCC2)N=N1	REAL250005000649	0	38	0.0	-64.31	321.57	-1.90	-66.21
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC=CC2)N=N1	REAL250005000650	0	36	0.0	-48.42	305.99	-1.09	-49.51
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CC3)N=N1	REAL250005000651	0	36	0.0	-61.65	309.36	-0.94	-62.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)N=N1	REAL250005000652	0	33	0.0	-78.34	294.99	-2.26	-80.60
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)N=N1	REAL250005000653	0	33	0.0	-62.32	290.20	-1.57	-63.89
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[NH2+][C@@H]3CC[C@H]2C3)N=N1	REAL250005000654	0	36	0.0	-46.19	301.67	-0.89	-47.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)N=N1	REAL250005000655	0	35	0.0	-62.87	300.40	-1.46	-64.33
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000656	0	35	-1.0	-56.25	312.35	-1.51	-57.76
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000656	1	36	0.0	-52.96	313.44	-1.24	-54.20
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000657	0	35	-1.0	-59.90	310.86	-1.55	-61.45
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000657	1	36	0.0	-54.89	312.47	-0.98	-55.87
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000658	0	36	0.0	-51.01	313.87	-0.86	-51.87
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250005000659	0	34	0.0	-50.11	300.51	-0.34	-50.45
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000660	0	36	0.0	-50.96	313.83	-0.85	-51.81
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250005000661	0	32	0.0	-55.54	289.44	-0.82	-56.36
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000662	0	33	-1.0	-56.54	309.31	-1.58	-58.12
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000662	1	34	0.0	-55.67	310.45	-1.28	-56.95
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000663	0	34	0.0	-66.99	296.38	-0.77	-67.76
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000664	0	33	0.0	-78.56	293.31	-1.95	-80.51
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250005000665	0	31	0.0	-56.70	286.38	-1.98	-58.68
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000666	0	33	0.0	-71.47	291.65	-2.07	-73.54
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250005000667	0	32	0.0	-88.13	294.07	-1.47	-89.60
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000668	0	34	0.0	-55.93	302.28	-1.12	-57.05
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)C1	REAL250005000669	0	34	0.0	-69.13	304.16	-0.30	-69.43
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000670	0	34	0.0	-79.65	305.85	-2.55	-82.20
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250005000671	0	34	0.0	-53.17	301.58	-1.23	-54.40
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250005000672	0	34	0.0	-80.39	304.32	-1.29	-81.68
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250005000673	0	34	0.0	-47.72	294.93	-1.26	-48.98
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250005000674	0	31	0.0	-67.28	284.53	-1.95	-69.23
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250005000675	0	32	0.0	-53.48	289.80	-0.42	-53.90
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250005000676	0	32	0.0	-54.21	287.40	-2.14	-56.35
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250005000677	0	32	0.0	-48.94	281.80	-0.51	-49.45
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250005000678	0	31	0.0	-51.75	280.31	-1.18	-52.93
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250005000679	0	34	0.0	-74.72	297.87	-0.48	-75.20
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250005000680	0	30	0.0	-76.46	279.64	-2.60	-79.06
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250005000681	0	34	0.0	-68.98	297.74	-0.49	-69.47
CC(N)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000682	0	26	-1.0	-56.19	254.38	-3.74	-59.93
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000682	1	27	0.0	-55.90	257.69	-3.42	-59.32
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000683	0	32	-1.0	-59.88	289.17	-2.00	-61.88
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000683	1	33	0.0	-54.56	292.24	-1.67	-56.23
CC(C)CC(N)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000684	0	35	-1.0	-60.33	311.94	-1.67	-62.00
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000684	1	36	0.0	-54.00	314.79	-1.35	-55.35
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250005000685	0	33	0.0	-82.16	301.14	-1.81	-83.97
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(N)CC(N)=O	REAL250005000686	0	30	-1.0	-60.85	288.32	-6.78	-67.63
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000687	0	29	-1.0	-59.46	271.71	-2.83	-62.29
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000687	1	30	0.0	-53.10	274.81	-2.49	-55.59
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CON	REAL250005000688	0	24	-1.0	-60.99	246.92	-2.98	-63.97
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000689	0	27	0.0	-53.23	258.32	-2.06	-55.29
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000690	0	35	-1.0	-59.83	302.32	-1.41	-61.24
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(N)CCCC1	REAL250005000691	0	33	-1.0	-58.10	294.76	-1.62	-59.72
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250005000691	1	34	0.0	-61.17	300.03	-1.53	-62.70
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250005000692	0	36	0.0	-84.02	322.64	-1.03	-85.05
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(N)CC1	REAL250005000693	0	27	-1.0	-57.39	262.65	-2.71	-60.10
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000694	0	30	0.0	-65.90	279.86	-1.51	-67.41
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250005000695	0	32	0.0	-47.79	288.27	-0.36	-48.15
CC(N)(C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N)C1CC1	REAL250005000696	0	33	-1.0	-57.60	298.44	-1.23	-58.83
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N)C1CC1	REAL250005000696	1	34	0.0	-57.38	302.14	-1.05	-58.43
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000697	0	30	0.0	-52.85	275.29	-2.53	-55.38
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000698	0	35	-1.0	-57.89	312.15	-1.50	-59.39
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000698	1	36	0.0	-56.80	312.81	-1.28	-58.08
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250005000699	0	31	0.0	-65.88	279.52	-1.22	-67.10
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250005000700	0	31	0.0	-76.07	295.56	-5.53	-81.60
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CNC(=O)CN	REAL250005000700	1	30	-1.0	-56.90	292.26	-5.93	-62.83
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250005000701	0	34	0.0	-51.59	311.68	0.35	-51.24
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250005000702	0	34	0.0	-62.53	311.55	0.05	-62.48
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000703	0	33	0.0	-49.60	297.17	-0.70	-50.30
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000704	0	36	0.0	-62.60	318.71	-0.13	-62.73
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250005000705	0	31	0.0	-47.82	288.64	-0.38	-48.20
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000706	0	26	-1.0	-58.52	252.74	-3.57	-62.09
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000706	1	27	0.0	-54.05	255.92	-3.25	-57.30
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250005000707	0	34	0.0	-48.77	297.82	-0.23	-49.00
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000708	0	30	0.0	-50.24	273.83	-1.43	-51.67
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000709	0	32	-1.0	-59.10	287.81	-1.89	-60.99
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000709	1	33	0.0	-53.47	290.89	-1.56	-55.03
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250005000710	0	31	0.0	-50.80	280.34	-1.07	-51.87
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250005000711	0	34	0.0	-50.19	299.21	-0.34	-50.53
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000712	0	26	-1.0	-58.73	253.06	-3.63	-62.36
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000712	1	27	0.0	-53.93	255.95	-3.25	-57.18
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000713	0	32	-1.0	-56.39	288.48	-2.19	-58.58
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000713	1	33	0.0	-52.67	290.87	-1.56	-54.23
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000714	0	35	-1.0	-55.76	307.84	-1.22	-56.98
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000714	1	36	0.0	-55.13	310.31	-1.04	-56.17
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250005000715	0	32	0.0	-79.07	291.61	-0.45	-79.52
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250005000716	0	34	0.0	-48.37	299.00	-0.22	-48.59
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250005000717	0	32	0.0	-73.72	291.29	-1.78	-75.50
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CNCCO1	REAL250005000717	1	31	-1.0	-62.48	288.11	-3.14	-65.62
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000718	0	30	0.0	-51.55	279.99	-1.21	-52.76
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250005000719	0	31	0.0	-76.30	284.49	-2.18	-78.48
CCCC(N)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000720	0	32	-1.0	-60.08	294.57	-2.17	-62.25
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000720	1	33	0.0	-54.95	297.64	-1.84	-56.79
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CSCN1	REAL250005000721	0	28	-1.0	-58.44	279.53	-2.54	-60.98
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250005000721	1	29	0.0	-49.41	280.71	-1.26	-50.67
COCCC(N)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000722	0	33	-1.0	-60.96	306.74	-3.88	-64.84
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000722	1	34	0.0	-57.09	309.78	-3.54	-60.63
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000723	0	30	0.0	-51.94	275.21	-1.55	-53.49
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000724	0	35	-1.0	-56.75	318.04	-1.36	-58.11
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000724	1	36	0.0	-54.98	319.17	-1.07	-56.05
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000725	0	30	0.0	-71.72	275.52	-2.70	-74.42
CC1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)CC[NH2+]C1	REAL250005000726	0	34	0.0	-66.11	299.76	-0.87	-66.98
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000727	0	30	0.0	-50.85	273.94	-2.42	-53.27
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000728	0	30	0.0	-50.82	273.94	-2.42	-53.24
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000729	0	36	0.0	-51.52	310.39	-1.21	-52.73
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(N)CCC1	REAL250005000730	0	30	-1.0	-58.37	279.92	-2.34	-60.71
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250005000730	1	31	0.0	-56.75	280.49	-1.96	-58.71
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1COCCN1	REAL250005000731	0	31	-1.0	-57.99	287.38	-4.12	-62.11
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1COCC[NH2+]1	REAL250005000731	1	32	0.0	-48.05	289.02	-2.62	-50.67
CC1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)CCC[NH2+]1	REAL250005000732	0	34	0.0	-53.10	298.30	-0.50	-53.60
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1COCCN1	REAL250005000733	0	31	-1.0	-57.76	286.71	-3.96	-61.72
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1COCC[NH2+]1	REAL250005000733	1	32	0.0	-48.32	289.01	-2.62	-50.94
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250005000734	0	31	0.0	-72.31	291.94	-2.91	-75.22
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000735	0	36	0.0	-73.25	314.08	-1.39	-74.64
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000736	0	33	0.0	-75.16	297.60	-1.86	-77.02
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000737	0	33	0.0	-70.02	290.20	-2.21	-72.23
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250005000738	0	31	0.0	-65.32	286.49	-1.35	-66.67
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000739	0	29	-1.0	-59.33	271.68	-2.83	-62.16
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000739	1	30	0.0	-53.07	274.77	-2.49	-55.56
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250005000740	0	34	0.0	-49.72	299.66	-0.68	-50.40
COCC(N)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000741	0	30	-1.0	-57.68	287.46	-4.62	-62.30
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000742	0	36	0.0	-79.38	304.58	-1.37	-80.75
CC1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)C[NH2+]C1	REAL250005000743	0	31	0.0	-64.86	282.89	-1.66	-66.52
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000744	0	31	0.0	-72.27	285.30	-3.01	-75.28
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C=C1N	REAL250005004461	0	36	-1.0	-48.25	309.50	1.86	-46.39
CC1=CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=CC=C1N	REAL250005004462	0	36	-1.0	-49.28	309.39	1.89	-47.39
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=C1	REAL250005004463	0	36	-1.0	-44.37	314.12	1.70	-42.67
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1=CC=CC(N)=C1	REAL250005004464	0	36	-1.0	-44.40	314.12	1.68	-42.72
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250005004465	0	40	0.0	-58.05	317.20	1.66	-56.39
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250005004466	0	35	0.0	-37.77	290.71	1.11	-36.66
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C(C)(N)C1CC1	REAL250005004467	0	36	-1.0	-41.05	300.12	0.24	-40.81
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250005004467	1	37	0.0	-43.77	302.44	0.52	-43.25
CCCC(C)(N)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004468	0	38	-1.0	-43.27	311.05	-0.03	-43.30
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004468	1	39	0.0	-43.45	313.15	0.29	-43.16
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250005004469	0	34	0.0	-49.66	280.70	0.18	-49.48
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250005004470	0	41	0.0	-58.40	327.72	2.24	-56.16
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250005004471	0	34	0.0	-61.20	295.86	-3.97	-65.17
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CNC(=O)CN	REAL250005004471	1	33	-1.0	-40.65	292.56	-4.37	-45.02
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250005004472	0	39	0.0	-57.72	312.94	-1.18	-58.90
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250005004473	0	37	0.0	-37.56	311.99	1.91	-35.65
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250005004474	0	40	0.0	-54.87	313.63	0.43	-54.44
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250005004475	0	37	0.0	-47.26	311.86	1.61	-45.65
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CNC1=CC=CC=C1	REAL250005004476	0	36	-1.0	-40.08	311.91	2.12	-37.96
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004477	0	36	0.0	-35.59	297.48	0.87	-34.72
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004478	0	39	0.0	-47.36	319.04	1.44	-45.92
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250005004479	0	34	0.0	-35.52	290.31	1.06	-34.46
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250005004480	0	37	0.0	-36.04	299.52	1.23	-34.81
CSCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004481	0	36	-1.0	-40.00	320.08	-0.12	-40.12
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004481	1	37	0.0	-44.00	321.20	0.18	-43.82
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004482	0	35	-1.0	-38.92	291.46	-0.41	-39.33
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004482	1	36	0.0	-40.85	291.67	-0.44	-41.29
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250005004483	0	34	0.0	-38.42	281.82	0.34	-38.08
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H](N)C1=CC=CC=C1	REAL250005004484	0	36	-1.0	-43.83	311.37	0.88	-42.95
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250005004485	0	37	0.0	-36.07	299.52	1.24	-34.83
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004486	0	36	-1.0	-43.28	318.09	-0.13	-43.41
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004486	1	37	0.0	-44.03	321.19	0.19	-43.84
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004487	0	35	-1.0	-39.44	290.17	-0.73	-40.17
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004487	1	36	0.0	-40.88	291.28	-0.44	-41.32
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004488	0	38	-1.0	-39.05	309.50	0.26	-38.79
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004488	1	39	0.0	-40.71	310.57	0.54	-40.17
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250005004489	0	35	0.0	-64.49	293.44	1.01	-63.48
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250005004490	0	37	0.0	-35.37	301.06	1.28	-34.09
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250005004491	0	35	0.0	-58.57	291.60	-0.33	-58.90
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CNCCO1	REAL250005004491	1	34	-1.0	-45.23	288.43	-1.69	-46.92
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250005004492	0	34	0.0	-60.44	284.76	-0.62	-61.06
CCCC(N)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004493	0	35	-1.0	-42.32	294.87	-0.60	-42.92
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004493	1	36	0.0	-40.83	297.96	-0.27	-41.10
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CSCN1	REAL250005004494	0	31	-1.0	-37.79	279.11	-1.19	-38.98
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250005004494	1	32	0.0	-37.19	282.40	0.21	-36.98
COCCC(N)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004495	0	36	-1.0	-43.36	307.06	-2.31	-45.67
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004495	1	37	0.0	-43.09	310.13	-1.98	-45.07
CCCCC(N)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004496	0	38	-1.0	-42.31	316.35	0.18	-42.13
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004496	1	39	0.0	-40.87	319.44	0.51	-40.36
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1	REAL250005004497	0	36	-1.0	-43.83	311.36	0.88	-42.95
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250005004498	0	40	0.0	-45.77	317.13	1.65	-44.12
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250005004499	0	40	0.0	-48.97	313.26	1.33	-47.64
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250005004500	0	40	0.0	-39.50	313.24	1.56	-37.94
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250005004501	0	37	0.0	-50.62	300.07	0.69	-49.93
CCC1(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)CC[NH2+]C1	REAL250005004502	0	40	0.0	-45.39	314.66	1.97	-43.42
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(N)=C1	REAL250005004503	0	33	-1.0	-42.48	297.17	1.21	-41.27
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250005004504	0	40	0.0	-70.80	320.14	0.63	-70.17
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250005004505	0	40	0.0	-54.86	313.62	0.43	-54.43
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004506	0	39	0.0	-37.88	310.71	0.32	-37.56
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CC=C(N)N=C1	REAL250005004507	0	32	-1.0	-45.58	286.60	0.20	-45.38
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(N)CCC1	REAL250005004508	0	33	-1.0	-40.93	280.23	-0.77	-41.70
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250005004508	1	34	0.0	-46.04	282.18	-0.50	-46.54
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1COCCN1	REAL250005004509	0	34	-1.0	-41.40	288.40	-2.49	-43.89
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250005004510	0	37	0.0	-41.80	299.54	1.14	-40.66
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250005004511	0	38	0.0	-36.39	308.57	-0.45	-36.84
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1COCCN1	REAL250005004511	1	37	-1.0	-44.06	308.01	-1.56	-45.62
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H]1COCCN1	REAL250005004512	0	34	-1.0	-40.90	287.69	-2.55	-43.45
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CN=C(N)S1	REAL250005004513	0	29	-1.0	-45.72	278.04	-0.75	-46.47
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250005004514	0	34	0.0	-57.25	292.25	-1.47	-58.72
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004515	0	39	0.0	-57.38	314.31	0.15	-57.23
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004516	0	36	0.0	-59.21	297.92	-0.29	-59.50
C=CCC1(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)CCC[NH2+]1	REAL250005004517	0	41	0.0	-39.63	329.37	2.74	-36.89
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250005004518	0	40	0.0	-35.11	311.23	1.73	-33.38
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004519	0	36	0.0	-36.88	290.81	-0.43	-37.31
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1O	REAL250005004520	0	34	-1.0	-49.77	300.37	-0.51	-50.28
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250005004521	0	34	0.0	-73.81	300.39	-0.64	-74.45
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CC=C(CN)O1	REAL250005004521	1	33	-1.0	-47.60	296.93	-1.05	-48.65
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250005004522	0	38	0.0	-40.14	304.58	1.26	-38.88
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250005004523	0	34	0.0	-52.08	287.46	0.23	-51.85
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004524	0	39	0.0	-55.49	312.51	-1.48	-56.97
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250005004525	0	37	0.0	-37.09	301.35	0.74	-36.35
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1N	REAL250005004526	0	33	-1.0	-38.96	292.80	1.47	-37.49
COCC(N)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004527	0	33	-1.0	-38.69	288.30	-3.11	-41.80
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250005004528	0	38	0.0	-53.94	311.49	1.34	-52.60
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C(N)CC(F)F	REAL250005004529	0	32	-1.0	-37.48	287.68	-1.08	-38.56
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250005004530	0	39	0.0	-62.80	304.89	0.09	-62.71
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250005004531	0	38	0.0	-53.54	313.50	1.54	-52.00
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250005004532	0	34	0.0	-49.55	283.21	-0.10	-49.65
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004533	0	34	0.0	-57.43	290.88	-1.72	-59.15
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004534	0	32	0.0	-39.48	286.06	0.85	-38.63
C#CCNCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004534	1	31	-1.0	-42.66	283.09	-0.52	-43.18
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250005004535	0	41	0.0	-41.29	333.49	2.62	-38.67
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1	REAL250005004536	0	35	0.0	-63.80	307.80	-1.52	-65.32
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CN=C(CN)N=C1	REAL250005004536	1	34	-1.0	-40.17	304.33	-1.93	-42.10
CN1N=C(N)C=C1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004537	0	33	-1.0	-42.49	291.92	0.07	-42.42
CN1N=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C=C1N	REAL250005004538	0	33	-1.0	-52.03	295.11	-0.45	-52.48
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004539	0	36	-1.0	-46.44	307.74	1.72	-44.72
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004540	0	41	0.0	-55.55	331.33	-0.07	-55.62
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004541	0	41	-1.0	-39.44	332.26	0.59	-38.85
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004541	1	42	0.0	-40.30	333.34	0.89	-39.41
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004542	0	39	0.0	-36.90	319.60	1.79	-35.11
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)CCC1	REAL250005004543	0	37	0.0	-43.20	298.08	1.22	-41.98
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004544	0	36	0.0	-36.06	297.21	0.87	-35.19
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004545	0	39	0.0	-35.82	318.70	1.63	-34.19
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004546	0	37	0.0	-34.05	307.19	1.59	-32.46
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250005004547	0	38	0.0	-63.51	311.48	0.23	-63.28
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004548	0	40	0.0	-51.69	315.90	1.52	-50.17
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250005004549	0	37	0.0	-58.71	300.96	0.97	-57.74
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250005004550	0	35	0.0	-58.58	291.60	-0.33	-58.91
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H]1CNCCO1	REAL250005004550	1	34	-1.0	-45.24	288.43	-1.69	-46.93
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CC=CC(N)=N1	REAL250005004551	0	32	-1.0	-49.61	287.64	0.09	-49.52
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250005004552	0	37	0.0	-39.53	299.20	0.05	-39.48
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250005004553	0	38	0.0	-41.32	305.61	-0.57	-41.89
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C)CNCCO1	REAL250005004553	1	37	-1.0	-40.16	302.53	-1.93	-42.09
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C(N)CC1CC1	REAL250005004554	0	36	-1.0	-42.21	306.44	0.14	-42.07
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250005004554	1	37	0.0	-40.69	307.90	0.51	-40.18
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250005004555	0	40	0.0	-60.15	323.39	1.75	-58.40
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CN=C(N)C=N1	REAL250005004556	0	31	-1.0	-48.07	282.35	-1.78	-49.85
C=CCCCC(N)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004557	0	39	-1.0	-42.13	329.19	0.74	-41.39
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004557	1	40	0.0	-40.72	332.28	1.07	-39.65
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250005004558	0	35	0.0	-58.55	291.60	-0.34	-58.89
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1CNCCO1	REAL250005004558	1	34	-1.0	-45.24	288.42	-1.69	-46.93
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004559	0	42	0.0	-36.57	324.11	0.80	-35.77
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250005004560	0	40	0.0	-49.36	313.18	1.43	-47.93
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C(N)C1CCC1	REAL250005004561	0	36	-1.0	-42.46	301.32	-0.05	-42.51
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250005004561	1	37	0.0	-41.37	304.36	0.31	-41.06
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004562	0	36	0.0	-51.11	297.59	0.74	-50.37
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1N	REAL250005004563	0	36	-1.0	-42.80	310.73	1.79	-41.01
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004564	0	36	0.0	-37.30	294.38	0.71	-36.59
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250005004565	0	34	0.0	-59.26	284.19	-0.65	-59.91
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250005004566	0	40	0.0	-43.17	312.29	1.74	-41.43
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250005004567	0	36	0.0	-57.04	292.13	-0.51	-57.55
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=N1	REAL250005004568	0	32	-1.0	-51.05	287.50	-0.78	-51.83
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250005004569	0	37	0.0	-39.94	308.96	1.31	-38.63
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250005004570	0	40	0.0	-63.49	310.85	1.42	-62.07
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C1	REAL250005004571	0	40	0.0	-36.72	320.84	1.76	-34.96
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250005004572	0	40	0.0	-49.80	310.55	1.51	-48.29
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250005004573	0	36	0.0	-63.14	312.79	-0.58	-63.72
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CC=NC(CN)=C1	REAL250005004573	1	35	-1.0	-43.11	309.33	-0.97	-44.08
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004574	0	39	0.0	-60.73	323.19	1.64	-59.09
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=N1	REAL250005004575	0	35	-1.0	-49.90	307.61	0.06	-49.84
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=C1	REAL250005004576	0	36	-1.0	-47.90	311.64	2.02	-45.88
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004577	0	41	-1.0	-42.42	333.93	0.70	-41.72
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004577	1	42	0.0	-41.00	337.02	1.03	-39.97
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250005004578	0	40	0.0	-58.19	320.90	0.68	-57.51
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC2CCC1[NH2+]C2	REAL250005004579	0	41	0.0	-55.46	315.83	1.79	-53.67
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004580	0	42	0.0	-36.57	324.11	0.79	-35.78
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H]1CSCN1	REAL250005004581	0	31	-1.0	-40.61	280.04	-1.14	-41.75
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250005004581	1	32	0.0	-36.24	282.62	0.25	-35.99
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004582	0	37	0.0	-39.27	296.46	1.02	-38.25
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O	REAL250005004583	0	33	-1.0	-42.52	291.11	-5.23	-47.75
CC1CCC(N)(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C1	REAL250005004584	0	39	-1.0	-41.85	317.06	0.47	-41.38
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C1	REAL250005004584	1	40	0.0	-47.00	320.22	0.70	-46.30
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C(N)C1CCOC1	REAL250005004585	0	37	-1.0	-41.14	308.47	-1.95	-43.09
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250005004585	1	38	0.0	-41.73	311.19	-1.63	-43.36
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004586	0	42	0.0	-38.00	328.72	0.95	-37.05
COC(=O)C[C@@H](N)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004587	0	35	-1.0	-39.74	308.91	-1.29	-41.03
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250005004588	0	35	0.0	-37.17	287.81	-2.38	-39.55
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1C2NCCOC21	REAL250005004589	0	35	-1.0	-42.67	296.03	-2.01	-44.68
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250005004589	1	36	0.0	-39.63	287.67	-0.42	-40.05
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004590	0	37	0.0	-36.92	308.50	-1.88	-38.80
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250005004591	0	38	0.0	-53.29	308.29	1.72	-51.57
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C(N)C1CC1	REAL250005004592	0	33	-1.0	-42.85	280.83	-0.43	-43.28
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250005004592	1	34	0.0	-40.72	287.16	-0.15	-40.87
CC1CCCC1(N)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004593	0	39	-1.0	-43.77	312.41	0.33	-43.44
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004593	1	40	0.0	-47.41	314.53	0.63	-46.78
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004594	0	40	0.0	-49.30	314.26	1.12	-48.18
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250005004595	0	36	0.0	-70.52	312.48	-0.54	-71.06
COC1CC(N)(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C1	REAL250005004596	0	37	-1.0	-39.19	312.20	-1.83	-41.02
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C1	REAL250005004596	1	38	0.0	-50.50	315.60	-1.54	-52.04
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250005004597	0	38	0.0	-69.26	312.24	-0.67	-69.93
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004598	0	36	0.0	-62.06	297.12	-0.51	-62.57
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCC2	REAL250005004599	0	41	0.0	-54.61	324.85	1.81	-52.80
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250005004600	0	40	0.0	-54.05	323.99	1.89	-52.16
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)CC1	REAL250005004601	0	34	0.0	-44.27	286.25	0.96	-43.31
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004602	0	38	-1.0	-42.32	316.37	0.17	-42.15
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004602	1	39	0.0	-40.87	319.45	0.50	-40.37
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CC=NC(N)=C1	REAL250005004603	0	32	-1.0	-44.20	286.98	0.20	-44.00
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@]1(N)CC[C@H](O)C1	REAL250005004604	0	37	-1.0	-44.87	307.55	-3.53	-48.40
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250005004604	1	38	0.0	-45.91	309.48	-3.34	-49.25
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C(N)C1(C)CC1	REAL250005004605	0	36	-1.0	-42.89	302.44	-0.31	-43.20
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250005004606	0	36	0.0	-41.65	297.95	-1.20	-42.85
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C12COC(CN1)C2	REAL250005004606	1	35	-1.0	-42.34	294.42	-2.39	-44.73
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250005004607	0	37	0.0	-61.48	301.19	-0.03	-61.51
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250005004608	0	32	0.0	-60.14	275.65	0.11	-60.03
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250005004609	0	35	0.0	-59.39	290.85	0.99	-58.40
C=CCC(N)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004610	0	33	-1.0	-41.93	287.64	-0.85	-42.78
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004610	1	34	0.0	-38.24	290.78	-0.52	-38.76
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004611	0	33	-1.0	-43.07	284.43	-4.50	-47.57
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC2CC1CC2[NH3+]	REAL250005004612	0	41	0.0	-74.65	322.10	0.95	-73.70
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004613	0	33	-1.0	-43.07	284.43	-4.50	-47.57
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250005004614	0	37	0.0	-55.28	299.41	0.95	-54.33
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250005004615	0	38	0.0	-63.58	317.00	0.59	-62.99
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250005004616	0	41	0.0	-54.79	329.83	2.18	-52.61
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250005004617	0	41	0.0	-38.96	315.77	1.90	-37.06
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250005004618	0	34	0.0	-48.25	296.80	-0.75	-49.00
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=C(CN)OC=C1	REAL250005004618	1	33	-1.0	-47.12	293.34	-1.16	-48.28
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250005004619	0	41	0.0	-36.07	323.39	2.14	-33.93
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C1	REAL250005004620	0	40	0.0	-55.57	320.23	1.56	-54.01
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C[C@@H]1CC2(CC2)C[NH2+]1	REAL250005004621	0	41	0.0	-35.20	333.02	2.48	-32.72
CC1=NC(N)=NC=C1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004622	0	34	-1.0	-40.65	298.22	1.19	-39.46
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C1	REAL250005004623	0	37	-1.0	-42.55	309.91	-1.42	-43.97
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C1	REAL250005004623	1	38	0.0	-44.10	315.13	-1.56	-45.66
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004624	0	40	0.0	-38.32	309.68	1.69	-36.63
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C1	REAL250005004625	0	40	0.0	-55.55	320.23	1.57	-53.98
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250005004626	0	34	0.0	-68.86	302.98	-0.46	-69.32
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250005004627	0	37	0.0	-37.09	301.35	0.74	-36.35
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250005004628	0	37	0.0	-37.10	301.85	0.74	-36.36
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250005004629	0	37	0.0	-36.55	307.00	1.28	-35.27
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C[NH2+]1	REAL250005004630	0	40	0.0	-38.06	314.35	1.77	-36.29
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250005004631	0	34	0.0	-45.93	295.17	-0.80	-46.73
CC1CCC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)[NH2+]C1	REAL250005004632	0	40	0.0	-35.72	320.84	1.74	-33.98
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004633	0	38	-1.0	-43.64	303.81	-0.21	-43.85
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004633	1	39	0.0	-43.53	306.13	0.14	-43.39
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250005004634	0	41	0.0	-36.94	328.52	2.12	-34.82
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250005004635	0	37	0.0	-48.28	305.32	1.04	-47.24
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)[NH2+]C1	REAL250005004636	0	40	0.0	-40.34	313.31	1.51	-38.83
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250005004637	0	37	0.0	-61.90	313.20	-1.63	-63.53
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250005004638	0	38	0.0	-38.83	309.42	1.81	-37.02
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250005004639	0	41	0.0	-40.70	316.20	2.05	-38.65
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CN1C=C(N)C=N1	REAL250005004640	0	33	-1.0	-47.89	294.87	-0.89	-48.78
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250005004641	0	38	0.0	-62.66	316.83	0.57	-62.09
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004642	0	37	0.0	-61.07	308.88	0.19	-60.88
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250005004643	0	40	0.0	-66.88	327.81	0.94	-65.94
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250005004644	0	37	0.0	-64.03	305.56	0.09	-63.94
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250005004645	0	37	0.0	-48.59	300.77	-0.09	-48.68
COC(=O)[C@H](N)CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004646	0	35	-1.0	-38.25	306.39	-1.22	-39.47
COC(=O)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004646	1	36	0.0	-35.62	309.63	-0.89	-36.51
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250005004647	0	41	0.0	-55.51	337.67	1.36	-54.15
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)[NH2+]1	REAL250005004648	0	40	0.0	-33.65	320.52	1.92	-31.73
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])[C@@H]2CC[C@H]1C2	REAL250005004649	0	41	0.0	-39.18	316.53	1.71	-37.47
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250005004650	0	41	0.0	-62.90	320.17	2.66	-60.24
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]2	REAL250005004651	0	41	0.0	-56.81	324.28	1.84	-54.97
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004652	0	39	0.0	-58.23	316.37	0.52	-57.71
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250005004653	0	37	0.0	-58.30	306.85	0.42	-57.88
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004654	0	36	0.0	-48.27	301.87	0.90	-47.37
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(N)CCCC2CC21	REAL250005004655	0	40	-1.0	-44.56	320.51	1.08	-43.48
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250005004655	1	41	0.0	-45.29	323.09	1.18	-44.11
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250005004656	0	40	0.0	-62.46	320.15	0.62	-61.84
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004657	0	36	-1.0	-41.56	305.80	-2.15	-43.71
CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C1CC[NH2+]C1	REAL250005004658	0	40	0.0	-59.69	319.98	1.43	-58.26
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250005004659	0	40	0.0	-37.61	321.83	1.41	-36.20
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250005004660	0	40	0.0	-36.75	321.93	1.48	-35.27
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250005004661	0	38	0.0	-44.84	309.68	-1.26	-46.10
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(N)CC=CC1	REAL250005004662	0	34	-1.0	-41.28	288.98	-0.28	-41.56
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250005004662	1	35	0.0	-45.65	292.41	-0.03	-45.68
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250005004663	0	33	0.0	-61.28	286.41	-0.98	-62.26
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004664	0	42	0.0	-63.00	328.28	1.10	-61.90
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C(N)C1CCCC1	REAL250005004665	0	39	-1.0	-43.35	312.78	0.61	-42.74
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250005004665	1	40	0.0	-41.90	319.44	1.02	-40.88
CN1C=C(N)C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)=N1	REAL250005004666	0	33	-1.0	-51.02	292.91	-1.08	-52.10
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250005004667	0	41	0.0	-39.58	324.59	1.98	-37.60
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250005004668	0	40	0.0	-60.87	320.43	0.48	-60.39
CCOCCC(N)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004669	0	39	-1.0	-40.23	330.86	-1.31	-41.54
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004669	1	40	0.0	-43.11	331.99	-1.01	-44.12
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250005004670	0	40	0.0	-37.52	321.82	1.43	-36.09
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250005004671	0	38	0.0	-63.14	313.81	-1.62	-64.76
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004672	0	37	0.0	-47.87	314.67	1.46	-46.41
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250005004673	0	40	0.0	-60.18	317.18	1.64	-58.54
CC(C)(C)CC(N)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004674	0	41	-1.0	-43.93	323.88	0.66	-43.27
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004674	1	42	0.0	-38.74	325.82	0.98	-37.76
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250005004675	0	40	0.0	-62.44	320.15	0.62	-61.82
CN1N=CC=C1C(N)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004676	0	36	-1.0	-40.72	312.94	-1.64	-42.36
CC(C)CC(ON)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004677	0	39	-1.0	-45.48	327.45	1.24	-44.24
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250005004678	0	36	0.0	-76.78	313.39	-0.64	-77.42
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=NOC(CN)=C1	REAL250005004679	0	32	-1.0	-46.80	291.42	-1.81	-48.61
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250005004679	1	33	0.0	-77.14	294.89	-1.41	-78.55
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250005004680	0	37	0.0	-53.71	300.54	-0.10	-53.81
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250005004681	0	41	0.0	-53.84	322.55	2.32	-51.52
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2[NH3+]	REAL250005004682	0	41	0.0	-39.03	312.05	1.26	-37.77
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250005004683	0	41	0.0	-38.62	327.02	2.94	-35.68
CSC(C)C(N)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004684	0	36	-1.0	-38.56	311.71	-0.34	-38.90
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250005004685	0	35	0.0	-62.20	297.07	0.10	-62.10
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C#N)CCCNC1	REAL250005004686	0	37	-1.0	-38.66	312.32	-0.43	-39.09
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250005004686	1	38	0.0	-50.62	315.33	0.88	-49.74
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CCCON	REAL250005004687	0	33	-1.0	-43.55	289.68	-0.99	-44.54
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004688	0	42	0.0	-38.30	332.70	1.08	-37.22
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)O1	REAL250005004689	0	38	0.0	-43.88	305.88	0.16	-43.72
C[C@@H]1CNC[C@@H](C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)O1	REAL250005004689	1	37	-1.0	-40.57	302.81	-1.16	-41.73
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250005004690	0	34	0.0	-63.68	299.14	-2.51	-66.19
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250005004690	1	34	0.0	-79.37	299.04	-2.51	-81.88
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1	REAL250005004690	1	33	-1.0	-41.45	295.67	-2.91	-44.36
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250005004691	0	40	0.0	-34.07	317.49	1.95	-32.12
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250005004692	0	41	0.0	-62.48	323.33	1.84	-60.64
COC[C@H](N)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004693	0	33	-1.0	-40.57	287.78	-3.05	-43.62
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004694	0	39	0.0	-37.85	310.71	0.32	-37.53
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004695	0	39	0.0	-36.59	308.21	0.41	-36.18
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250005004696	0	40	0.0	-34.09	317.48	1.95	-32.14
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250005004697	0	38	0.0	-42.73	312.90	1.16	-41.57
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004698	0	42	0.0	-38.29	332.70	1.08	-37.21
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250005004699	0	40	0.0	-60.18	317.19	1.66	-58.52
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C(C)(C)ON	REAL250005004700	0	33	-1.0	-45.57	283.59	-0.09	-45.66
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250005004701	0	38	0.0	-60.48	310.35	1.47	-59.01
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]C1	REAL250005004702	0	41	0.0	-51.65	330.40	1.81	-49.84
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C2CCC[NH2+]2)CC1	REAL250005004703	0	41	0.0	-40.24	327.51	2.58	-37.66
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250005004704	0	38	0.0	-40.40	300.49	-1.71	-42.11
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004705	0	36	0.0	-38.00	294.05	-0.20	-38.20
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004706	0	36	0.0	-37.98	294.05	-0.21	-38.19
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250005004707	0	37	0.0	-46.47	301.71	-0.07	-46.54
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C(N)C1CC=CCC1	REAL250005004708	0	40	-1.0	-40.60	324.43	1.10	-39.50
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CC=CCC1	REAL250005004708	1	41	0.0	-42.36	326.38	1.69	-40.67
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250005004709	0	36	0.0	-68.35	303.18	-2.22	-70.57
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004710	0	36	-1.0	-38.58	320.26	0.01	-38.57
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1F	REAL250005004711	0	33	-1.0	-51.34	295.34	1.18	-50.16
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]C2	REAL250005004712	0	41	0.0	-64.00	329.58	2.06	-61.94
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H](N)CF	REAL250005004713	0	29	-1.0	-38.45	260.65	-2.03	-40.48
CN1N=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004714	0	37	0.0	-63.74	316.93	-0.65	-64.39
CN1N=C(CN)C=C1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004714	1	36	-1.0	-43.45	313.47	-1.06	-44.51
CCOCC(N)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004715	0	36	-1.0	-38.89	310.13	-2.13	-41.02
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CNC=N1	REAL250005004716	0	36	-1.0	-48.75	313.99	-0.90	-49.65
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CN=CN1	REAL250005004716	1	36	-1.0	-41.59	314.67	-0.85	-42.44
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004717	0	35	-1.0	-42.33	294.88	-0.61	-42.94
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004717	1	36	0.0	-40.85	297.97	-0.28	-41.13
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250005004718	0	40	0.0	-49.48	315.57	1.27	-48.21
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004719	0	36	0.0	-63.81	302.29	-0.47	-64.28
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250005004720	0	37	0.0	-43.70	301.77	0.41	-43.29
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250005004721	0	38	0.0	-52.81	307.44	0.26	-52.55
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250005004722	0	38	0.0	-65.08	306.73	1.34	-63.74
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250005004723	0	38	0.0	-63.35	312.88	-1.65	-65.00
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250005004724	0	41	0.0	-55.49	321.33	1.24	-54.25
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250005004725	0	38	0.0	-63.09	305.67	1.67	-61.42
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250005004726	0	41	0.0	-50.72	322.59	1.89	-48.83
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250005004727	0	37	0.0	-61.76	303.38	-0.11	-61.87
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250005004728	0	38	0.0	-64.15	315.90	0.81	-63.34
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=COC2=C1CNC2	REAL250005004729	0	34	-1.0	-48.15	299.93	-0.94	-49.09
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2	REAL250005004729	1	35	0.0	-64.87	303.40	0.57	-64.30
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1C2CCCC([NH3+])C21	REAL250005004730	0	41	0.0	-62.20	328.81	1.24	-60.96
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250005004731	0	40	0.0	-48.80	316.76	1.30	-47.50
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250005004732	0	40	0.0	-60.24	321.57	0.52	-59.72
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250005004733	0	38	0.0	-49.26	306.79	1.29	-47.97
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC2CC1C[NH2+]C2	REAL250005004734	0	41	0.0	-64.28	316.26	2.06	-62.22
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250005004735	0	38	0.0	-50.24	311.39	1.37	-48.87
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250005004736	0	37	0.0	-69.38	308.15	0.12	-69.26
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250005004737	0	37	0.0	-63.81	311.38	0.17	-63.64
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250005004738	0	35	0.0	-69.84	295.82	0.14	-69.70
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@]12CC[C@@H](C[C@H]1[NH3+])C2	REAL250005004739	0	41	0.0	-47.55	321.56	1.07	-46.48
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250005004740	0	35	0.0	-52.98	291.03	0.80	-52.18
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(N)CC(F)(F)C1	REAL250005004741	0	33	-1.0	-40.43	289.29	-0.64	-41.07
C[C@@H]1OCCN[C@H]1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004742	0	37	-1.0	-41.27	305.47	-1.46	-42.73
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004742	1	38	0.0	-35.85	307.97	-0.19	-36.04
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250005004743	0	38	0.0	-36.88	303.38	1.46	-35.42
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C(N)C1CC2CC2C1	REAL250005004744	0	40	-1.0	-43.00	325.67	1.26	-41.74
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CC2C1	REAL250005004744	1	41	0.0	-44.22	324.20	1.82	-42.40
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=C1	REAL250005004745	0	37	0.0	-75.66	322.01	-0.84	-76.50
CC1CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C[NH2+]1	REAL250005004746	0	37	0.0	-52.46	302.01	0.89	-51.57
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C)=NO1	REAL250005004747	0	36	-1.0	-54.02	313.01	-3.39	-57.41
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)=NO1	REAL250005004747	1	37	0.0	-50.30	315.92	-3.09	-53.39
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C)=NO1	REAL250005004748	0	36	-1.0	-50.71	314.83	-3.37	-54.08
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)=NO1	REAL250005004748	1	37	0.0	-50.46	315.91	-3.09	-53.55
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004749	0	37	0.0	-48.00	316.36	-2.74	-50.74
CC1=NC(CS(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)=NO1	REAL250005004750	0	35	0.0	-46.74	301.88	-2.16	-48.90
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004751	0	37	0.0	-48.32	316.35	-2.74	-51.06
CC1=NC(CS(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)=NO1	REAL250005004752	0	33	0.0	-54.74	291.93	-2.65	-57.39
C=CCCC(N)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004753	0	34	-1.0	-53.78	308.49	-3.35	-57.13
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004753	1	35	0.0	-51.73	311.57	-3.02	-54.75
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)=NO1	REAL250005004754	0	35	0.0	-61.95	302.36	-2.49	-64.44
CC1=NC(CS(=O)(=O)[N-]C(=O)CC(C)C[NH3+])=NO1	REAL250005004755	0	34	0.0	-73.92	294.43	-3.72	-77.64
CC1=NC(CS(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=NO1	REAL250005004756	0	32	0.0	-54.45	288.88	-3.85	-58.30
CC1=NC(CS(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])=NO1	REAL250005004757	0	34	0.0	-47.30	289.44	-3.68	-50.98
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)=NO1	REAL250005004758	0	33	0.0	-84.63	296.56	-3.29	-87.92
CC1=NC(CS(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)=NO1	REAL250005004759	0	35	0.0	-51.78	303.40	-2.85	-54.63
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CC2=NOC(C)=N2)C1	REAL250005004760	0	35	0.0	-65.79	306.63	-2.16	-67.95
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004761	0	35	0.0	-74.99	306.97	-4.38	-79.37
CC1=NC(CS(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)=NO1	REAL250005004762	0	35	0.0	-66.32	307.37	-3.08	-69.40
CC1=NC(CS(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)=NO1	REAL250005004763	0	35	0.0	-76.43	306.79	-3.14	-79.57
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])=NO1	REAL250005004764	0	35	0.0	-45.86	297.57	-3.15	-49.01
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])=NO1	REAL250005004765	0	32	0.0	-62.99	285.66	-3.75	-66.74
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)=NO1	REAL250005004766	0	33	0.0	-50.57	287.61	-2.52	-53.09
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])=NO1	REAL250005004767	0	33	0.0	-52.89	288.51	-3.99	-56.88
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)=NO1	REAL250005004768	0	33	0.0	-50.53	286.02	-2.55	-53.08
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)=NO1	REAL250005004769	0	32	0.0	-47.90	281.41	-2.92	-50.82
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)=NO1	REAL250005004770	0	35	0.0	-71.53	300.33	-2.34	-73.87
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=CC=CC(N)=C2)=NO1	REAL250005004771	0	31	-1.0	-59.71	292.54	-2.21	-61.92
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=CC=C(N)C=C2)=NO1	REAL250005004772	0	31	-1.0	-60.31	292.41	-2.19	-62.50
CC1=NC(CS(=O)(=O)[N-]C(=O)CCC[NH3+])=NO1	REAL250005004773	0	31	0.0	-71.88	280.75	-4.34	-76.22
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)=NO1	REAL250005004774	0	35	0.0	-66.59	300.21	-2.36	-68.95
CC1=NC(CS(=O)(=O)[N-]C(=O)C(N)C(C)C)=NO1	REAL250005004775	0	33	-1.0	-54.63	289.42	-4.05	-58.68
CC1=NC(CS(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)=NO1	REAL250005004775	1	34	0.0	-51.08	293.38	-3.40	-54.48
CC1=NC(CS(=O)(=O)[N-]C(=O)C(N)CC(C)C)=NO1	REAL250005004776	0	36	-1.0	-54.05	311.66	-3.15	-57.20
CC1=NC(CS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)=NO1	REAL250005004776	1	37	0.0	-50.30	315.91	-3.09	-53.39
CC1=NC(CS(=O)(=O)[N-]C(=O)CCCC[NH3+])=NO1	REAL250005004777	0	34	0.0	-76.98	302.25	-3.55	-80.53
CC1=NC(CS(=O)(=O)[N-]C(=O)C(N)CC(N)=O)=NO1	REAL250005004778	0	31	-1.0	-55.15	289.43	-8.52	-63.67
CC[C@H](N)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004779	0	30	-1.0	-53.84	274.18	-4.68	-58.52
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004779	1	31	0.0	-50.50	277.26	-4.34	-54.84
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=CC=CC=C2N)=NO1	REAL250005004780	0	31	-1.0	-55.69	287.82	-1.91	-57.60
CC1=NC(CS(=O)(=O)[N-]C(=O)CON)=NO1	REAL250005004781	0	25	-1.0	-55.24	248.03	-4.85	-60.09
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C)=NO1	REAL250005004782	0	36	-1.0	-54.42	304.80	-3.24	-57.66
CC1=NC(CS(=O)(=O)[N-]C(=O)C2(N)CCCC2)=NO1	REAL250005004783	0	34	-1.0	-53.31	297.23	-3.47	-56.78
CC1=NC(CS(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)=NO1	REAL250005004783	1	35	0.0	-58.02	301.15	-3.27	-61.29
CC1=NC(CS(=O)(=O)[N-]C(=O)CCCCC[NH3+])=NO1	REAL250005004784	0	37	0.0	-78.86	323.75	-2.77	-81.63
CC1=NC(CS(=O)(=O)[N-]C(=O)C2(N)CC2)=NO1	REAL250005004785	0	28	-1.0	-52.46	265.15	-4.55	-57.01
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004786	0	31	0.0	-61.56	280.99	-3.26	-64.82
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)=NO1	REAL250005004787	0	33	0.0	-45.09	290.86	-2.19	-47.28
CC1=NC(CS(=O)(=O)[N-]C(=O)C(C)(N)C2CC2)=NO1	REAL250005004788	0	34	-1.0	-55.79	299.62	-3.13	-58.92
CC1=NC(CS(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)=NO1	REAL250005004788	1	35	0.0	-55.50	301.82	-2.78	-58.28
CC1=NC(CS(=O)(=O)[N-]C(=O)CC(C)[NH3+])=NO1	REAL250005004789	0	31	0.0	-48.85	276.40	-4.31	-53.16
CCCC(C)(N)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004790	0	36	-1.0	-55.17	311.59	-3.39	-58.56
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004790	1	37	0.0	-53.88	313.94	-3.02	-56.90
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=NO1	REAL250005004791	0	32	0.0	-60.84	281.47	-3.10	-63.94
CC1=NC(CS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])=NO1	REAL250005004792	0	32	0.0	-71.48	296.66	-7.27	-78.75
CC1=NC(CS(=O)(=O)[N-]C(=O)CNC(=O)CN)=NO1	REAL250005004792	1	31	-1.0	-51.24	293.37	-7.68	-58.92
CC1=NC(CS(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)=NO1	REAL250005004793	0	35	0.0	-47.88	312.79	-1.40	-49.28
CC1=NC(CS(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)=NO1	REAL250005004794	0	35	0.0	-58.08	312.66	-1.69	-59.77
CC1=NC(CS(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)=NO1	REAL250005004795	0	34	0.0	-45.86	298.29	-2.45	-48.31
CC1=NC(CS(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)=NO1	REAL250005004796	0	37	0.0	-58.28	319.84	-1.87	-60.15
CC1=NC(CS(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=NO1	REAL250005004797	0	32	0.0	-45.82	291.11	-2.25	-48.07
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)=NO1	REAL250005004798	0	35	0.0	-46.25	300.31	-2.07	-48.32
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004799	0	31	0.0	-48.20	276.32	-3.29	-51.49
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@H](N)C(C)C)=NO1	REAL250005004800	0	33	-1.0	-53.91	290.29	-3.73	-57.64
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)=NO1	REAL250005004800	1	34	0.0	-51.03	293.37	-3.40	-54.43
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=NO1	REAL250005004801	0	32	0.0	-47.81	281.43	-2.91	-50.72
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)=NO1	REAL250005004802	0	35	0.0	-46.22	300.33	-2.06	-48.28
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C)=NO1	REAL250005004803	0	33	-1.0	-54.54	289.02	-4.07	-58.61
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)=NO1	REAL250005004803	1	34	0.0	-51.11	293.38	-3.41	-54.52
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004804	0	36	-1.0	-53.83	308.29	-3.08	-56.91
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004804	1	37	0.0	-51.03	311.39	-2.77	-53.80
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)=NO1	REAL250005004805	0	33	0.0	-76.28	294.24	-2.29	-78.57
CC1=NC(CS(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)=NO1	REAL250005004806	0	35	0.0	-46.26	301.64	-2.10	-48.36
CC1=NC(CS(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)=NO1	REAL250005004807	0	33	0.0	-69.56	292.40	-3.64	-73.20
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CNCCO2)=NO1	REAL250005004807	1	32	-1.0	-56.44	289.23	-5.00	-61.44
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004808	0	31	0.0	-47.95	281.12	-2.96	-50.91
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=NO1	REAL250005004809	0	32	0.0	-71.62	285.60	-3.92	-75.54
CCCC(N)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004810	0	33	-1.0	-53.88	295.68	-3.91	-57.79
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004810	1	34	0.0	-51.04	298.76	-3.58	-54.62
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CSCN2)=NO1	REAL250005004811	0	29	-1.0	-52.76	280.65	-4.28	-57.04
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)=NO1	REAL250005004811	1	30	0.0	-48.95	281.94	-3.09	-52.04
COCCC(N)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004812	0	34	-1.0	-54.90	307.85	-5.62	-60.52
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004812	1	35	0.0	-53.23	310.94	-5.28	-58.51
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004813	0	31	0.0	-48.18	276.32	-3.28	-51.46
CCCCC(N)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004814	0	36	-1.0	-53.76	317.17	-3.13	-56.89
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004814	1	37	0.0	-51.03	320.26	-2.80	-53.83
CC1=NC(CS(=O)(=O)[N-]C(=O)C(C)C[NH3+])=NO1	REAL250005004815	0	31	0.0	-67.30	276.64	-4.45	-71.75
CC1=NC(CS(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)=NO1	REAL250005004816	0	35	0.0	-61.83	300.88	-2.62	-64.45
CC1=NC(CS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])=NO1	REAL250005004817	0	31	0.0	-48.79	276.40	-4.31	-53.10
CC1=NC(CS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])=NO1	REAL250005004818	0	31	0.0	-49.05	276.40	-4.31	-53.36
CC1=NC(CS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)=NO1	REAL250005004819	0	37	0.0	-47.75	311.51	-2.99	-50.74
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=CC=C(N)N=C2)=NO1	REAL250005004820	0	30	-1.0	-57.09	287.40	-3.11	-60.20
CC1=NC(CS(=O)(=O)[N-]C(=O)C2(N)CCC2)=NO1	REAL250005004821	0	31	-1.0	-52.63	281.04	-4.08	-56.71
CC1=NC(CS(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=NO1	REAL250005004821	1	32	0.0	-57.03	282.99	-3.80	-60.83
CC1=NC(CS(=O)(=O)[N-]C(=O)C2COCCN2)=NO1	REAL250005004822	0	32	-1.0	-51.95	288.50	-5.85	-57.80
CC1=NC(CS(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)=NO1	REAL250005004823	0	35	0.0	-52.16	300.77	-2.35	-54.51
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@@H]2COCCN2)=NO1	REAL250005004824	0	32	-1.0	-52.00	288.49	-5.85	-57.85
CC1=NC(CS(=O)(=O)[N-]C(=O)COCC[NH3+])=NO1	REAL250005004825	0	32	0.0	-67.79	293.05	-4.78	-72.57
CC1=NC(CS(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])=NO1	REAL250005004826	0	37	0.0	-68.44	314.85	-3.37	-71.81
CC1=NC(CS(=O)(=O)[N-]C(=O)CCC(C)[NH3+])=NO1	REAL250005004827	0	34	0.0	-70.62	298.72	-3.60	-74.22
CC1=NC(CS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])=NO1	REAL250005004828	0	34	0.0	-46.43	291.67	-3.73	-50.16
CC1=NC(CS(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)=NO1	REAL250005004829	0	32	0.0	-60.97	287.56	-3.08	-64.05
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004830	0	30	-1.0	-50.42	276.13	-4.65	-55.07
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004830	1	31	0.0	-50.57	277.27	-4.35	-54.92
CC1=NC(CS(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)=NO1	REAL250005004831	0	35	0.0	-47.03	302.16	-2.56	-49.59
COCC(N)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004832	0	31	-1.0	-49.67	289.10	-6.42	-56.09
CC1=NC(CS(=O)(=O)[N-]C(=O)C(N)CC(F)F)=NO1	REAL250005004833	0	30	-1.0	-52.40	286.46	-4.42	-56.82
CC1=NC(CS(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])=NO1	REAL250005004834	0	37	0.0	-74.75	305.70	-3.21	-77.96
CC1=NC(CS(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)=NO1	REAL250005004835	0	32	0.0	-60.70	284.01	-3.41	-64.11
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004836	0	32	0.0	-68.91	291.64	-5.04	-73.95
C#CCNCC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004837	0	29	-1.0	-53.86	283.89	-3.83	-57.69
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004837	1	30	0.0	-50.04	286.87	-2.46	-52.50
CC1=NC(CS(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)=NO1	REAL250005004838	0	37	0.0	-47.28	320.40	-1.52	-48.80
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=NOC(C)=N2)CCC1	REAL250005004839	0	35	0.0	-54.94	300.50	-2.10	-57.04
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004840	0	34	0.0	-46.45	298.00	-2.44	-48.89
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004841	0	37	0.0	-46.11	319.50	-1.68	-47.79
CC1=NC(CS(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)=NO1	REAL250005004842	0	35	0.0	-44.36	307.99	-1.73	-46.09
CC1=NC(CS(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)=NO1	REAL250005004843	0	35	0.0	-70.21	301.77	-2.33	-72.54
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)=NO1	REAL250005004844	0	33	0.0	-69.73	292.40	-3.64	-73.37
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@@H]2CNCCO2)=NO1	REAL250005004844	1	32	-1.0	-56.37	289.23	-5.00	-61.37
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=CC=CC(N)=N2)=NO1	REAL250005004845	0	30	-1.0	-61.35	288.44	-3.22	-64.57
CC1=NC(CS(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)=NO1	REAL250005004846	0	35	0.0	-50.76	301.22	-3.20	-53.96
CC1=NC(CS(=O)(=O)[N-]C(=O)C(N)CC2CC2)=NO1	REAL250005004847	0	34	-1.0	-53.79	305.56	-3.11	-56.90
CC1=NC(CS(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)=NO1	REAL250005004847	1	35	0.0	-50.70	308.70	-2.79	-53.49
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=CN=C(N)C=N2)=NO1	REAL250005004848	0	29	-1.0	-59.59	283.16	-5.09	-64.68
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)=NO1	REAL250005004849	0	33	0.0	-69.80	292.40	-3.64	-73.44
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@H]2CNCCO2)=NO1	REAL250005004849	1	32	-1.0	-56.62	289.22	-5.00	-61.62
CC1=NC(CS(=O)(=O)[N-]C(=O)C(N)C2CCC2)=NO1	REAL250005004850	0	34	-1.0	-54.25	302.09	-3.35	-57.60
CC1=NC(CS(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)=NO1	REAL250005004850	1	35	0.0	-54.11	299.50	-2.98	-57.09
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004851	0	34	0.0	-62.35	298.38	-2.57	-64.92
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004852	0	34	0.0	-49.26	292.58	-2.59	-51.85
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=NO1	REAL250005004853	0	32	0.0	-70.59	285.05	-3.95	-74.54
CC1=NC(CS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])=NO1	REAL250005004854	0	34	0.0	-68.40	292.94	-3.82	-72.22
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=CC=C(N)C=N2)=NO1	REAL250005004855	0	30	-1.0	-63.03	288.31	-4.09	-67.12
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004856	0	37	0.0	-71.88	323.99	-1.67	-73.55
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@@H]2CSCN2)=NO1	REAL250005004857	0	29	-1.0	-52.11	280.85	-4.45	-56.56
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)=NO1	REAL250005004857	1	30	0.0	-45.31	282.39	-3.08	-48.39
CC1=NC(CS(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)=NO1	REAL250005004858	0	35	0.0	-49.95	297.25	-2.28	-52.23
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O)=NO1	REAL250005004859	0	31	-1.0	-53.37	291.91	-8.54	-61.91
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])=NO1	REAL250005004860	0	33	0.0	-45.99	288.52	-5.74	-51.73
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004861	0	35	0.0	-47.06	309.30	-5.18	-52.24
CC1=NC(CS(=O)(=O)[N-]C(=O)C(N)C2CC2)=NO1	REAL250005004862	0	31	-1.0	-51.49	287.01	-3.94	-55.43
CC1=NC(CS(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)=NO1	REAL250005004862	1	32	0.0	-51.18	287.96	-3.45	-54.63
CC1=NC(CS(=O)(=O)[N-]C(=O)C(C)CC[NH3+])=NO1	REAL250005004863	0	34	0.0	-73.61	297.92	-3.82	-77.43
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004864	0	31	0.0	-48.14	276.33	-3.28	-51.42
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=NOC(C)=N2)CC1	REAL250005004865	0	32	0.0	-55.20	287.05	-2.35	-57.55
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004866	0	36	-1.0	-53.72	317.17	-3.13	-56.85
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004866	1	37	0.0	-51.02	320.26	-2.80	-53.82
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=CC=NC(N)=C2)=NO1	REAL250005004867	0	30	-1.0	-55.62	287.78	-3.10	-58.72
CC1=NC(CS(=O)(=O)[N-]C(=O)C(N)C2(C)CC2)=NO1	REAL250005004868	0	34	-1.0	-50.79	299.02	-3.01	-53.80
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)=NO1	REAL250005004869	0	35	0.0	-72.70	301.94	-3.33	-76.03
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=NO1	REAL250005004870	0	30	0.0	-71.71	276.48	-3.21	-74.92
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)=NO1	REAL250005004871	0	33	0.0	-70.89	291.65	-2.29	-73.18
C=CCC(N)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004872	0	31	-1.0	-53.65	287.42	-4.15	-57.80
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004872	1	32	0.0	-50.58	290.50	-3.81	-54.39
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)=NO1	REAL250005004873	0	31	-1.0	-52.67	283.38	-7.60	-60.27
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)=NO1	REAL250005004874	0	31	-1.0	-52.67	283.38	-7.60	-60.27
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)=NO1	REAL250005004875	0	35	0.0	-63.54	300.35	-2.40	-65.94
CC1=NC(CS(=O)(=O)[N-]C(=O)CSCC[NH3+])=NO1	REAL250005004876	0	32	0.0	-79.98	303.78	-3.76	-83.74
CC1=NC(CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)=NO1	REAL250005004877	0	35	0.0	-46.84	302.16	-2.56	-49.40
CC1=NC(CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)=NO1	REAL250005004878	0	35	0.0	-47.01	306.33	-2.77	-49.78
CC1=NC(CS(=O)(=O)[N-]C(=O)C(C)(N)C(C)C)=NO1	REAL250005004879	0	36	-1.0	-52.45	305.77	-3.46	-55.91
CC1=NC(CS(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)=NO1	REAL250005004879	1	37	0.0	-54.29	306.65	-3.20	-57.49
CC1=NC(CS(=O)(=O)[N-]C(=O)CCOCC[NH3+])=NO1	REAL250005004880	0	35	0.0	-72.78	314.00	-4.94	-77.72
CC1=NC(CS(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])=NO1	REAL250005004881	0	35	0.0	-72.62	309.69	-3.12	-75.74
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)=NO1	REAL250005004882	0	35	0.0	-75.34	306.39	-3.21	-78.55
CC1=NC(CS(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)=NO1	REAL250005004883	0	35	0.0	-60.83	303.42	-3.34	-64.17
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004884	0	37	0.0	-69.51	317.17	-2.79	-72.30
CC1=NC(CS(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)=NO1	REAL250005004885	0	35	0.0	-69.83	307.65	-2.89	-72.72
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004886	0	34	0.0	-59.18	302.68	-2.41	-61.59
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004887	0	34	-1.0	-56.51	304.66	-5.50	-62.01
CC1=NC(CS(=O)(=O)[N-]C(=O)C2(N)CC=CC2)=NO1	REAL250005004888	0	32	-1.0	-52.85	289.78	-3.59	-56.44
CC1=NC(CS(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)=NO1	REAL250005004888	1	33	0.0	-56.35	293.21	-3.34	-59.69
CC1=NC(CS(=O)(=O)[N-]C(=O)C(F)CC[NH3+])=NO1	REAL250005004889	0	31	0.0	-72.34	287.22	-4.29	-76.63
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004890	0	35	0.0	-58.81	315.47	-1.85	-60.66
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@H](C)ON)=NO1	REAL250005004891	0	28	-1.0	-56.70	268.24	-4.13	-60.83
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])=NO1	REAL250005004892	0	35	0.0	-64.83	301.79	-3.37	-68.20
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)=NO1	REAL250005004893	0	33	0.0	-73.81	297.85	-3.20	-77.01
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@@H](C)ON)=NO1	REAL250005004894	0	28	-1.0	-55.16	268.94	-4.14	-59.30
CC1=NC(CS(=O)(=O)[N-]C(=O)CCCON)=NO1	REAL250005004895	0	31	-1.0	-55.05	290.48	-4.30	-59.35
COC[C@H](N)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004896	0	31	-1.0	-49.61	289.11	-6.42	-56.03
CC1=NC(CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)=NO1	REAL250005004897	0	37	0.0	-48.04	311.51	-3.00	-51.04
CC1=NC(CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)=NO1	REAL250005004898	0	37	0.0	-46.73	309.00	-2.90	-49.63
CC1=NC(CS(=O)(=O)[N-]C(=O)C(C)(C)ON)=NO1	REAL250005004899	0	31	-1.0	-57.10	284.40	-3.40	-60.50
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004900	0	34	0.0	-47.90	294.86	-3.51	-51.41
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004901	0	34	0.0	-48.15	294.86	-3.51	-51.66
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])=NO1	REAL250005004902	0	35	0.0	-60.52	301.80	-3.37	-63.89
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@@H](N)CF)=NO1	REAL250005004903	0	27	-1.0	-49.43	261.45	-5.34	-54.77
CCOCC(N)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004904	0	34	-1.0	-49.85	310.96	-5.44	-55.29
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004905	0	33	-1.0	-50.54	297.63	-3.88	-54.42
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004905	1	34	0.0	-51.11	298.76	-3.58	-54.69
CC1=NC(CS(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+])=NO1	REAL250005004906	0	34	0.0	-74.48	302.40	-3.77	-78.25
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)=NO1	REAL250005004907	0	35	0.0	-53.52	302.57	-2.89	-56.41
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=NO1	REAL250005004908	0	29	0.0	-69.13	269.60	-4.37	-73.50
CC1=NC(CS(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)=NO1	REAL250005004909	0	35	0.0	-71.74	304.81	-3.40	-75.14
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)=NO1	REAL250005004910	0	33	0.0	-81.81	296.62	-3.17	-84.98
CC1=NC(CS(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)=NO1	REAL250005004911	0	33	0.0	-64.05	291.92	-2.51	-66.56
CC1=NC(CS(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)=NO1	REAL250005004912	0	35	0.0	-61.25	302.21	-2.47	-63.72
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=C1	REAL250005004913	0	39	0.0	-73.65	330.55	0.25	-73.40
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)C(C)N)=C1	REAL250005004914	0	35	-1.0	-56.61	305.30	-1.17	-57.78
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)C(C)[NH3+])=C1	REAL250005004914	1	36	0.0	-52.46	308.61	-0.85	-53.31
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)C=N1	REAL250005004915	0	38	-1.0	-57.22	324.01	-0.37	-57.59
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)C=N1	REAL250005004915	1	39	0.0	-51.96	326.93	-0.03	-51.99
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)CON)=C1	REAL250005004916	0	33	-1.0	-58.00	297.83	-0.42	-58.42
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)C=N1	REAL250005004917	0	36	0.0	-49.28	309.23	0.51	-48.77
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)C2(N)CC2)=C1	REAL250005004918	0	36	-1.0	-55.45	314.95	0.03	-55.42
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)C=N1	REAL250005004919	0	39	0.0	-62.14	330.79	1.05	-61.09
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])=C1	REAL250005004920	0	39	0.0	-50.26	326.20	0.04	-50.22
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H](C)N)=C1	REAL250005004921	0	35	-1.0	-54.20	305.14	-0.88	-55.08
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=C1	REAL250005004921	1	36	0.0	-54.18	308.06	-0.50	-54.68
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)C=N1	REAL250005004922	0	39	0.0	-49.86	325.95	1.01	-48.85
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)[C@H](C)N)=C1	REAL250005004923	0	35	-1.0	-57.32	305.17	-1.16	-58.48
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=C1	REAL250005004923	1	36	0.0	-52.10	308.25	-0.79	-52.89
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)C=N1	REAL250005004924	0	39	0.0	-47.92	330.92	1.64	-46.28
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)C=N1	REAL250005004925	0	39	0.0	-48.25	326.12	1.02	-47.23
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])=C1	REAL250005004926	0	39	0.0	-68.58	326.44	0.15	-68.43
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])=C1	REAL250005004927	0	39	0.0	-50.82	326.04	0.35	-50.47
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])=C1	REAL250005004928	0	39	0.0	-52.30	326.04	0.33	-51.97
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)C=N1	REAL250005004929	0	38	-1.0	-57.88	323.81	-0.08	-57.96
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)C=N1	REAL250005004929	1	39	0.0	-52.90	326.90	-0.03	-52.93
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)C=N1	REAL250005004930	0	38	0.0	-49.58	336.67	2.14	-47.44
C#CCNCC(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)C=N1	REAL250005004930	1	37	-1.0	-57.43	333.69	0.76	-56.67
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)C=N1	REAL250005004931	0	39	0.0	-50.15	325.98	1.02	-49.13
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=C1	REAL250005004932	0	38	0.0	-73.05	326.11	1.08	-71.97
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)[C@H](C)ON)=C1	REAL250005004933	0	36	-1.0	-58.65	318.57	0.58	-58.07
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)=C1	REAL250005004934	0	36	-1.0	-58.84	318.57	0.57	-58.27
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)=C1	REAL250005004935	0	35	-1.0	-50.26	311.81	-1.03	-51.29
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C1	REAL250005004936	0	37	0.0	-71.40	319.24	0.22	-71.18
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005004937	0	36	-1.0	-58.24	309.89	-0.19	-58.43
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005004937	1	37	0.0	-54.86	312.35	0.39	-54.47
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005004938	0	36	-1.0	-54.88	311.91	-0.12	-55.00
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005004938	1	37	0.0	-52.44	313.00	0.14	-52.30
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005004939	0	37	0.0	-49.46	313.45	0.48	-48.98
N#CC1(CS(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)CC1	REAL250005004940	0	35	0.0	-47.71	298.72	1.12	-46.59
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005004941	0	37	0.0	-49.48	313.44	0.49	-48.99
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC3CC([NH3+])C3C2)CC1	REAL250005004942	0	39	0.0	-88.09	323.29	0.97	-87.12
N#CC1(CS(=O)(=O)[N-]C(=O)C[C@@H]2CCCC[NH2+]2)CC1	REAL250005004943	0	38	0.0	-46.73	315.37	1.86	-44.87
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])[C@@H]3C[C@@H]32)CC1	REAL250005004944	0	36	0.0	-82.51	309.80	0.60	-81.91
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CCCC1	REAL250005004945	0	38	0.0	-59.05	312.33	1.76	-57.29
N#CC1(CS(=O)(=O)[N-]C(=O)C23CCC2CC[NH2+]3)CC1	REAL250005004946	0	36	0.0	-59.95	302.70	1.50	-58.45
CN1C=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C(N)=N1	REAL250005004947	0	31	-1.0	-62.93	290.89	-0.14	-63.07
N#CC1(CS(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)CC1	REAL250005004948	0	33	0.0	-60.64	288.96	0.61	-60.03
N#CC1(CS(=O)(=O)[N-]C(=O)C23CCC(C[NH2+]2)C3)CC1	REAL250005004949	0	36	0.0	-55.18	303.68	1.22	-53.96
N#CC1(CS(=O)(=O)[N-]C(=O)C23CC2C[NH2+]CCC3)CC1	REAL250005004950	0	39	0.0	-74.68	320.85	2.11	-72.57
C=CCCC(N)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005004951	0	34	-1.0	-54.60	307.53	-0.09	-54.69
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005004951	1	35	0.0	-54.06	308.66	0.21	-53.85
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005004952	0	40	0.0	-49.52	334.96	1.26	-48.26
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])S2)CC1	REAL250005004953	0	32	0.0	-93.47	306.96	0.27	-93.20
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005004954	0	40	0.0	-50.52	334.94	1.27	-49.25
N#CC1(CS(=O)(=O)[N-]C(=O)CCC2CCC[NH2+]2)CC1	REAL250005004955	0	38	0.0	-69.47	321.77	1.88	-67.59
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005004956	0	35	0.0	-62.09	298.40	0.82	-61.27
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CCC[NH2+]CC2)CC1	REAL250005004957	0	36	0.0	-84.02	303.61	1.72	-82.30
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005004958	0	34	0.0	-77.17	291.51	-0.50	-77.67
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005004959	0	40	0.0	-75.44	321.88	0.32	-75.12
CC1([NH3+])CCCCC1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005004960	0	41	0.0	-48.46	322.34	0.96	-47.50
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005004961	0	38	0.0	-67.53	314.53	1.03	-66.50
N#CCCCCC(N)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005004962	0	37	-1.0	-58.93	337.05	0.65	-58.28
N#CCCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005004962	1	38	0.0	-64.76	338.18	0.95	-63.81
N#CC1(CS(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)CC1	REAL250005004963	0	32	0.0	-57.47	285.85	-0.63	-58.10
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005004964	0	34	0.0	-50.02	289.89	-0.55	-50.57
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)CC1	REAL250005004965	0	33	0.0	-90.84	293.63	-0.06	-90.90
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005004966	0	35	0.0	-54.28	300.46	0.37	-53.91
CC(C)C(C(=O)[N-]S(=O)(=O)CC1(C#N)CC1)C(C)[NH3+]	REAL250005004967	0	40	0.0	-75.29	316.84	0.76	-74.53
N#CCCCC(N)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005004968	0	34	-1.0	-60.14	313.59	-0.16	-60.30
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005004968	1	35	0.0	-59.97	316.67	0.17	-59.80
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005004969	0	38	0.0	-83.33	312.87	0.52	-82.81
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC23CCC[NH2+]C3)CC1	REAL250005004970	0	39	0.0	-83.73	327.32	2.14	-81.59
CCC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CCC[NH2+]1	REAL250005004971	0	38	0.0	-58.32	313.31	2.03	-56.29
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250005004972	0	35	0.0	-68.53	303.71	1.07	-67.46
N#CC1(CS(=O)(=O)[N-]C(=O)C2=COC(C[NH3+])=C2)CC1	REAL250005004973	0	32	0.0	-87.78	298.58	-0.72	-88.50
N#CC1(CS(=O)(=O)[N-]C(=O)C2=COC(CN)=C2)CC1	REAL250005004973	1	31	-1.0	-63.02	295.12	-1.12	-64.14
CN1N=CC(N)=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005004974	0	31	-1.0	-58.39	285.76	-0.65	-59.04
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005004975	0	35	0.0	-78.35	304.05	-1.15	-79.50
N#CC1(CS(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)CC1	REAL250005004976	0	35	0.0	-69.18	304.51	0.16	-69.02
N#CC1(CS(=O)(=O)[N-]C(=O)C23CC(C[NH3+])(C2)C3)CC1	REAL250005004977	0	36	0.0	-94.85	314.75	0.66	-94.19
N#CC1(CS(=O)(=O)[N-]C(=O)C2(N)CC3(CCC3)C2)CC1	REAL250005004978	0	38	-1.0	-57.84	326.94	1.00	-56.84
N#CC1(CS(=O)(=O)[N-]C(=O)C2([NH3+])CC3(CCC3)C2)CC1	REAL250005004978	1	39	0.0	-60.61	326.38	1.33	-59.28
N#CC1(CS(=O)(=O)[N-]C(=O)C#CC2CC[NH2+]CC2)CC1	REAL250005004979	0	37	0.0	-92.52	326.18	2.30	-90.22
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005004980	0	38	0.0	-67.98	321.05	1.59	-66.39
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)CC1	REAL250005004981	0	35	0.0	-80.63	303.88	0.08	-80.55
N#CC1(CS(=O)(=O)[N-]C(=O)C(F)C2CC[NH2+]C2)CC1	REAL250005004982	0	35	0.0	-60.24	302.38	0.81	-59.43
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCOC2C[NH3+])CC1	REAL250005004983	0	36	0.0	-62.69	306.25	-1.91	-64.60
CC(C)OC[C@H](N)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005004984	0	37	-1.0	-54.47	328.33	-1.48	-55.95
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])CC1	REAL250005004985	0	35	0.0	-50.72	294.53	0.11	-50.61
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)CC1	REAL250005004986	0	38	0.0	-76.94	318.03	0.54	-76.40
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CCCC[C@H]2[NH3+])CC1	REAL250005004987	0	38	0.0	-53.43	307.15	0.52	-52.91
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@@H]([NH3+])C2)CC1	REAL250005004988	0	38	0.0	-65.24	311.51	0.32	-64.92
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CCCCC[C@H]2[NH3+])CC1	REAL250005004989	0	41	0.0	-59.21	324.32	1.03	-58.18
N#CC1(CS(=O)(=O)[N-]C(=O)C[C@@H]2CCC[C@H]2[NH3+])CC1	REAL250005004990	0	38	0.0	-79.44	318.90	0.60	-78.84
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CC[NH2+]1	REAL250005004991	0	38	0.0	-73.78	318.43	1.59	-72.19
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])CC1	REAL250005004992	0	32	0.0	-64.81	282.73	-0.52	-65.33
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC3C=CC2[NH2+]C3)CC1	REAL250005004993	0	37	0.0	-68.68	309.38	1.63	-67.05
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCC(C3CC3)[NH2+]2)CC1	REAL250005004994	0	39	0.0	-46.69	330.53	2.47	-44.22
N#CC1(CS(=O)(=O)[N-]C(=O)C2[NH2+]CC23CCCC3)CC1	REAL250005004995	0	39	0.0	-56.38	323.62	1.47	-54.91
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2C[NH3+])CC1	REAL250005004996	0	36	0.0	-78.03	305.25	-0.52	-78.55
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)CC1	REAL250005004997	0	33	0.0	-53.60	284.50	0.70	-52.90
N#CC1(CS(=O)(=O)[N-]C(=O)C=CC2CCC[NH2+]C2)CC1	REAL250005004998	0	39	0.0	-81.72	332.24	2.24	-79.48
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@]23C[NH2+]C[C@@H]2CCO3)CC1	REAL250005004999	0	37	0.0	-64.36	312.71	-0.60	-64.96
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])CC1	REAL250005005000	0	33	0.0	-60.39	285.63	-0.77	-61.16
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005001	0	31	-1.0	-53.99	302.68	-0.32	-54.31
CC1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)OC(C[NH3+])=C1	REAL250005005002	0	35	0.0	-91.60	316.16	-0.07	-91.67
CC1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)OC(CN)=C1	REAL250005005002	1	34	-1.0	-61.84	312.70	-0.47	-62.31
CN1N=CC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005003	0	35	0.0	-54.80	310.42	-0.63	-55.43
N#CC1(CS(=O)(=O)[N-]C(=O)CC[NH2+]CC2CC2)CC1	REAL250005005004	0	38	0.0	-62.37	331.43	2.38	-59.99
N#CC1(CS(=O)(=O)[N-]C(=O)CCC23CC(C2)C[NH2+]3)CC1	REAL250005005005	0	39	0.0	-69.28	328.87	2.20	-67.08
N#CC1(CS(=O)(=O)[N-]C(=O)C2=C(CN)OC=N2)CC1	REAL250005005006	0	30	-1.0	-59.86	285.72	-4.67	-64.53
N#CC1(CS(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=N2)CC1	REAL250005005006	1	31	0.0	-63.70	289.20	-4.27	-67.97
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2[C@@H](C[NH3+])C2(F)F)CC1	REAL250005005007	0	32	0.0	-65.88	294.18	-0.41	-66.29
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@]23CCC[C@@H]2[NH2+]CC3)CC1	REAL250005005008	0	39	0.0	-67.30	319.14	1.83	-65.47
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005009	0	39	0.0	-72.72	334.85	2.13	-70.59
N#CC1(CS(=O)(=O)[N-]C(=O)C[C@H]2CCCC[C@H]2[NH3+])CC1	REAL250005005010	0	41	0.0	-77.48	325.10	1.05	-76.43
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)CC1	REAL250005005011	0	33	0.0	-51.05	283.06	0.70	-50.35
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005012	0	38	0.0	-63.17	319.93	1.47	-61.70
N#CC1(CS(=O)(=O)[N-]C(=O)C2[C@@H]3C[NH2+]CC[C@H]23)CC1	REAL250005005013	0	36	0.0	-45.87	294.54	2.11	-43.76
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3CC[C@@H]2[NH2+]3)CC1	REAL250005005014	0	36	0.0	-69.81	297.84	0.99	-68.82
N#CC1(CS(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC[NH2+]3)CC1	REAL250005005015	0	36	0.0	-59.41	304.32	1.68	-57.73
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)CC1	REAL250005005016	0	32	0.0	-50.65	278.51	0.31	-50.34
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)CC1	REAL250005005017	0	35	0.0	-75.89	297.41	0.89	-75.00
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=CC(N)=C2)CC1	REAL250005005018	0	31	-1.0	-64.66	289.62	1.02	-63.64
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=C(N)C=C2)CC1	REAL250005005019	0	31	-1.0	-65.24	289.49	1.04	-64.20
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])C=C2)CC1	REAL250005005020	0	35	0.0	-97.21	315.35	1.19	-96.02
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)CC1	REAL250005005021	0	35	0.0	-72.46	297.30	0.88	-71.58
CC(C)C(N)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005022	0	33	-1.0	-55.05	288.08	-0.81	-55.86
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005022	1	34	0.0	-53.04	290.45	-0.17	-53.21
CC(C)CC(N)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005023	0	36	-1.0	-58.39	309.89	-0.18	-58.57
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005023	1	37	0.0	-52.57	313.29	0.15	-52.42
N#CC1(CS(=O)(=O)[N-]C(=O)CCCC[NH3+])CC1	REAL250005005024	0	34	0.0	-80.80	299.33	-0.32	-81.12
N#CC1(CS(=O)(=O)[N-]C(=O)C(N)CC(N)=O)CC1	REAL250005005025	0	31	-1.0	-57.29	288.99	-5.31	-62.60
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=CC=C2N)CC1	REAL250005005026	0	31	-1.0	-59.61	284.29	1.32	-58.29
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005027	0	40	0.0	-52.61	326.46	1.92	-50.69
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H](N)C2=CC=CC=C2)CC1	REAL250005005028	0	34	-1.0	-57.43	309.24	0.79	-56.64
N#CC1(CS(=O)(=O)[N-]C(=O)CCCCCC[NH3+])CC1	REAL250005005029	0	40	0.0	-85.24	342.33	1.24	-84.00
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005030	0	36	-1.0	-58.44	301.89	-0.01	-58.45
N#CC1(CS(=O)(=O)[N-]C(=O)C2(N)CCCC2)CC1	REAL250005005031	0	34	-1.0	-57.68	294.32	-0.24	-57.92
N#CC1(CS(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)CC1	REAL250005005031	1	35	0.0	-63.09	298.23	-0.04	-63.13
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=CC(C[NH3+])=C2)CC1	REAL250005005032	0	35	0.0	-86.07	315.35	1.18	-84.89
N#CC1(CS(=O)(=O)[N-]C(=O)CCCCC[NH3+])CC1	REAL250005005033	0	37	0.0	-82.61	320.83	0.46	-82.15
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C=C1N	REAL250005005034	0	34	-1.0	-65.21	307.40	1.79	-63.42
CC1=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=CC=C1N	REAL250005005035	0	34	-1.0	-66.33	307.28	1.80	-64.53
N#CC1(CS(=O)(=O)[N-]C(=O)CC2=CC=C(N)C=C2)CC1	REAL250005005036	0	34	-1.0	-60.02	312.00	1.62	-58.40
N#CC1(CS(=O)(=O)[N-]C(=O)CC2=CC=CC(N)=C2)CC1	REAL250005005037	0	34	-1.0	-60.17	312.01	1.61	-58.56
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CC[NH2+]CC2)CC1	REAL250005005038	0	38	0.0	-72.51	315.08	1.59	-70.92
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)CC1	REAL250005005039	0	33	0.0	-48.13	287.91	1.02	-47.11
CC(N)(C(=O)[N-]S(=O)(=O)CC1(C#N)CC1)C1CC1	REAL250005005040	0	34	-1.0	-56.34	298.75	0.21	-56.13
CC([NH3+])(C(=O)[N-]S(=O)(=O)CC1(C#N)CC1)C1CC1	REAL250005005040	1	35	0.0	-61.76	298.91	0.44	-61.32
CCCC(C)(N)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005041	0	36	-1.0	-56.84	310.12	-0.05	-56.89
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005041	1	37	0.0	-59.24	311.29	0.25	-58.99
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)CC1	REAL250005005042	0	32	0.0	-63.43	278.54	0.12	-63.31
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]CC3)CC1	REAL250005005043	0	39	0.0	-76.05	325.62	2.16	-73.89
N#CC1(CS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])CC1	REAL250005005044	0	32	0.0	-74.44	293.75	-4.04	-78.48
N#CC1(CS(=O)(=O)[N-]C(=O)CNC(=O)CN)CC1	REAL250005005044	1	31	-1.0	-55.04	290.45	-4.45	-59.49
N#CC1(CS(=O)(=O)[N-]C(=O)CN2CC[NH2+]CC2)CC1	REAL250005005045	0	37	0.0	-71.98	310.83	-1.26	-73.24
N#CC1(CS(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)CC1	REAL250005005046	0	35	0.0	-50.68	309.89	1.82	-48.86
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCC([NH3+])CC2)CC1	REAL250005005047	0	38	0.0	-66.75	311.51	0.35	-66.40
N#CC1(CS(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)CC1	REAL250005005048	0	35	0.0	-61.43	309.75	1.54	-59.89
N#CC1(CS(=O)(=O)[N-]C(=O)CNC2=CC=CC=C2)CC1	REAL250005005049	0	34	-1.0	-55.68	309.80	2.04	-53.64
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005050	0	34	0.0	-48.77	295.36	0.79	-47.98
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005051	0	37	0.0	-61.52	316.91	1.36	-60.16
N#CC1(CS(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)CC1	REAL250005005052	0	32	0.0	-48.64	288.20	0.98	-47.66
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)CC1	REAL250005005053	0	35	0.0	-49.08	297.41	1.16	-47.92
CSCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005054	0	34	-1.0	-55.51	317.92	-0.19	-55.70
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005054	1	35	0.0	-57.17	319.10	0.11	-57.06
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005055	0	33	-1.0	-54.61	289.35	-0.48	-55.09
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005055	1	34	0.0	-53.79	290.47	-0.17	-53.96
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)CC1	REAL250005005056	0	32	0.0	-50.83	278.51	0.31	-50.52
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H](N)C2=CC=CC=C2)CC1	REAL250005005057	0	34	-1.0	-59.95	309.24	0.79	-59.16
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)CC1	REAL250005005058	0	35	0.0	-48.83	297.41	1.17	-47.66
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005059	0	34	-1.0	-55.28	317.98	-0.20	-55.48
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005059	1	35	0.0	-56.16	319.09	0.11	-56.05
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005060	0	33	-1.0	-55.01	288.05	-0.81	-55.82
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005060	1	34	0.0	-54.36	289.18	-0.52	-54.88
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005061	0	36	-1.0	-58.27	305.34	0.15	-58.12
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005061	1	37	0.0	-53.15	308.48	0.46	-52.69
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)CC1	REAL250005005062	0	33	0.0	-80.21	291.12	0.91	-79.30
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)CC1	REAL250005005063	0	35	0.0	-47.92	298.57	1.12	-46.80
N#CC1(CS(=O)(=O)[N-]C(=O)CCC2CCC[NH2+]C2)CC1	REAL250005005064	0	41	0.0	-76.91	337.51	2.31	-74.60
N#CC1(CS(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)CC1	REAL250005005065	0	33	0.0	-74.76	289.50	-0.41	-75.17
N#CC1(CS(=O)(=O)[N-]C(=O)C2CNCCO2)CC1	REAL250005005065	1	32	-1.0	-61.47	286.32	-1.77	-63.24
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)CC1	REAL250005005066	0	32	0.0	-75.60	282.67	-0.69	-76.29
N#CC1(CS(=O)(=O)[N-]C(=O)CCC2CC[NH2+]CC2)CC1	REAL250005005067	0	41	0.0	-80.88	337.51	2.32	-78.56
CCCC(N)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005068	0	33	-1.0	-54.68	294.71	-0.65	-55.33
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005068	1	34	0.0	-53.33	295.85	-0.35	-53.68
N#CC1(CS(=O)(=O)[N-]C(=O)C2CSCN2)CC1	REAL250005005069	0	29	-1.0	-57.10	277.74	-1.05	-58.15
N#CC1(CS(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)CC1	REAL250005005069	1	30	0.0	-49.97	280.28	0.13	-49.84
COCCC(N)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005070	0	34	-1.0	-59.14	304.92	-2.38	-61.52
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005070	1	35	0.0	-55.40	308.00	-2.05	-57.45
CCCCC(N)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005071	0	36	-1.0	-58.24	314.24	0.10	-58.14
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005071	1	37	0.0	-53.27	317.33	0.43	-52.84
N#CC1(CS(=O)(=O)[N-]C(=O)C(N)C2=CC=CC=C2)CC1	REAL250005005072	0	34	-1.0	-59.94	309.25	0.79	-59.15
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CCC[NH2+]C2)CC1	REAL250005005073	0	38	0.0	-75.45	315.08	1.57	-73.88
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CC[NH2+]CC1	REAL250005005074	0	38	0.0	-61.95	311.15	1.27	-60.68
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CCC[NH2+]C1	REAL250005005075	0	38	0.0	-51.37	311.11	1.49	-49.88
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CC[NH2+]C1	REAL250005005076	0	35	0.0	-64.35	297.59	0.62	-63.73
CCC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CC[NH2+]C1	REAL250005005077	0	38	0.0	-61.09	312.54	1.89	-59.20
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=C(F)C(N)=C2)CC1	REAL250005005078	0	31	-1.0	-58.91	295.05	1.12	-57.79
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]([NH3+])CC2)CC1	REAL250005005079	0	38	0.0	-87.39	318.03	0.55	-86.84
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])CC2)CC1	REAL250005005080	0	38	0.0	-66.73	311.49	0.35	-66.38
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005081	0	37	0.0	-49.27	308.59	0.23	-49.04
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=C(N)N=C2)CC1	REAL250005005082	0	30	-1.0	-61.63	284.48	0.11	-61.52
N#CC1(CS(=O)(=O)[N-]C(=O)C2(N)CCC2)CC1	REAL250005005083	0	31	-1.0	-57.16	278.12	-0.86	-58.02
N#CC1(CS(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)CC1	REAL250005005083	1	32	0.0	-63.05	280.08	-0.58	-63.63
N#CC1(CS(=O)(=O)[N-]C(=O)C2COCCN2)CC1	REAL250005005084	0	32	-1.0	-56.43	285.59	-2.63	-59.06
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CCC[NH2+]1	REAL250005005085	0	35	0.0	-58.04	297.83	0.89	-57.15
N#CC1(CS(=O)(=O)[N-]C(=O)CC2COCC[NH2+]2)CC1	REAL250005005086	0	36	0.0	-49.13	306.44	-0.53	-49.66
N#CC1(CS(=O)(=O)[N-]C(=O)CC2COCCN2)CC1	REAL250005005086	1	35	-1.0	-56.56	303.40	-1.82	-58.38
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2COCCN2)CC1	REAL250005005087	0	32	-1.0	-56.23	285.58	-2.63	-58.86
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CN=C(N)S2)CC1	REAL250005005088	0	27	-1.0	-62.05	275.93	-0.82	-62.87
N#CC1(CS(=O)(=O)[N-]C(=O)COCC[NH3+])CC1	REAL250005005089	0	32	0.0	-71.58	290.14	-1.55	-73.13
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005090	0	37	0.0	-71.55	311.92	-0.14	-71.69
N#CC1(CS(=O)(=O)[N-]C(=O)CNCC(F)(F)F)CC1	REAL250005005091	0	30	-1.0	-57.34	293.97	-0.63	-57.97
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005092	0	34	0.0	-74.36	295.79	-0.37	-74.73
C=CCC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CCC[NH2+]1	REAL250005005093	0	39	0.0	-56.63	327.80	2.67	-53.96
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCCCC[NH2+]2)CC1	REAL250005005094	0	38	0.0	-48.36	309.43	1.56	-46.80
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005095	0	34	0.0	-49.24	288.68	-0.52	-49.76
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=C(N)C=C2O)CC1	REAL250005005096	0	32	-1.0	-66.85	298.25	-0.59	-67.44
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])O2)CC1	REAL250005005097	0	32	0.0	-91.44	298.28	-0.71	-92.15
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=C(CN)O2)CC1	REAL250005005097	1	31	-1.0	-61.63	294.81	-1.12	-62.75
N#CC1(CS(=O)(=O)[N-]C(=O)C23CCC(CC2)[NH2+]3)CC1	REAL250005005098	0	36	0.0	-57.98	303.95	1.08	-56.90
N#CC1(CS(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)CC1	REAL250005005099	0	32	0.0	-63.31	284.66	0.15	-63.16
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005100	0	37	0.0	-71.07	310.39	-1.56	-72.63
N#CC1(CS(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)CC1	REAL250005005101	0	35	0.0	-49.28	299.24	0.67	-48.61
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=C(F)C=C2N)CC1	REAL250005005102	0	31	-1.0	-54.51	290.68	1.39	-53.12
COCC(N)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005103	0	31	-1.0	-53.76	286.17	-3.19	-56.95
N#CC1(CS(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CC3)CC1	REAL250005005104	0	36	0.0	-68.04	309.38	1.26	-66.78
N#CC1(CS(=O)(=O)[N-]C(=O)C(N)CC(F)F)CC1	REAL250005005105	0	30	-1.0	-57.15	282.02	-1.06	-58.21
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005106	0	37	0.0	-77.69	302.78	0.02	-77.67
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]C3)CC1	REAL250005005107	0	36	0.0	-68.49	311.38	1.46	-67.03
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C[NH2+]C1	REAL250005005108	0	32	0.0	-57.71	281.66	-0.19	-57.90
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005109	0	32	0.0	-74.36	288.76	-1.81	-76.17
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005461	0	45	0.0	-55.84	349.09	2.95	-52.89
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005462	0	45	0.0	-41.21	345.83	2.91	-38.30
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CCC2CCCCC2)C1	REAL250005005463	0	43	0.0	-65.55	336.33	1.60	-63.95
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005464	0	45	0.0	-61.96	343.64	1.71	-60.25
NC(C(=O)[N-]S(=O)(=O)CCC1CCCCC1)C1CC1	REAL250005005465	0	42	-1.0	-49.08	332.34	1.79	-47.29
[NH3+]C(C(=O)[N-]S(=O)(=O)CCC1CCCCC1)C1CC1	REAL250005005465	1	43	0.0	-46.89	335.52	1.91	-44.98
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005466	0	45	0.0	-67.30	348.63	1.70	-65.60
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005467	0	42	0.0	-41.42	327.03	2.23	-39.19
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCC2CCCCC2)CC1	REAL250005005468	0	43	0.0	-49.36	338.30	2.98	-46.38
O=C([N-]S(=O)(=O)CCC1CCCCC1)C1=CC[NH2+]C1	REAL250005005469	0	41	0.0	-66.06	327.16	2.33	-63.73
C=CCC(N)C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005470	0	42	-1.0	-48.01	339.15	1.36	-46.65
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005470	1	43	0.0	-41.71	342.28	1.70	-40.01
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005471	0	42	-1.0	-47.08	334.08	-2.09	-49.17
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005472	0	42	-1.0	-47.08	334.08	-2.09	-49.17
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005473	0	45	0.0	-52.68	353.38	3.12	-49.56
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005474	0	42	0.0	-66.27	337.93	1.23	-65.04
C[C@H](ON)C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005475	0	39	-1.0	-51.26	318.95	1.39	-49.87
C[C@@H](ON)C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005476	0	39	-1.0	-49.88	319.65	1.37	-48.51
NOCCCC(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005477	0	42	-1.0	-49.54	341.19	1.22	-48.32
COC[C@H](N)C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005478	0	42	-1.0	-46.33	339.30	-0.83	-47.16
CC(C)(ON)C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005479	0	42	-1.0	-51.83	335.10	2.12	-49.71
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005480	0	45	0.0	-41.26	345.56	2.02	-39.24
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005481	0	45	0.0	-41.22	345.56	2.02	-39.20
N[C@@H](CF)C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005482	0	38	-1.0	-41.84	312.69	0.18	-41.66
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005483	0	44	-1.0	-45.14	348.33	1.64	-43.50
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005483	1	45	0.0	-44.33	349.47	1.94	-42.39
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005484	0	40	0.0	-62.67	320.32	1.15	-61.52
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005485	0	30	0.0	-71.43	287.49	-0.87	-72.30
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=C(Cl)C=CS2)CC1	REAL250005005486	0	28	0.0	-52.51	281.96	-1.04	-53.55
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005487	0	30	0.0	-45.37	285.88	-0.93	-46.30
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005488	0	28	0.0	-58.24	275.48	-0.74	-58.98
O=C([N-]S(=O)(=O)C1=C(Cl)C=CS1)C1CCC[NH2+]1	REAL250005005489	0	28	0.0	-45.69	274.47	-0.10	-45.79
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005490	0	27	0.0	-69.13	273.81	-1.53	-70.66
CC(N)C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005491	0	23	-1.0	-47.40	248.57	-2.67	-50.07
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005491	1	24	0.0	-49.94	251.49	-2.27	-52.21
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005492	0	29	-1.0	-48.34	284.44	-1.22	-49.56
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005492	1	30	0.0	-48.90	286.44	-0.60	-49.50
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005493	0	30	0.0	-74.35	295.31	-0.74	-75.09
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005494	0	26	-1.0	-50.91	267.24	-1.87	-52.78
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005494	1	27	0.0	-48.45	270.33	-1.54	-49.99
NOCC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005495	0	21	-1.0	-51.81	241.10	-1.91	-53.72
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005496	0	24	0.0	-46.99	252.50	-0.99	-47.98
NC1(C(=O)[N-]S(=O)(=O)C2=C(Cl)C=CS2)CC1	REAL250005005497	0	24	-1.0	-49.29	258.21	-1.75	-51.04
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005498	0	27	0.0	-59.06	274.06	-0.44	-59.50
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005499	0	27	0.0	-46.63	269.47	-1.46	-48.09
O=C([N-]S(=O)(=O)C1=C(Cl)C=CS1)C1CC[NH2+]C1	REAL250005005500	0	28	0.0	-58.46	274.52	-0.29	-58.75
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005501	0	30	0.0	-43.67	291.35	0.38	-43.29
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005502	0	28	0.0	-43.39	284.17	0.57	-42.82
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005503	0	23	-1.0	-47.41	248.57	-2.67	-50.08
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005503	1	24	0.0	-49.95	251.49	-2.27	-52.22
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005504	0	27	0.0	-45.98	269.38	-0.47	-46.45
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005505	0	29	-1.0	-47.67	285.31	-0.89	-48.56
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005505	1	30	0.0	-49.15	285.54	-0.92	-50.07
O=C([N-]S(=O)(=O)C1=C(Cl)C=CS1)[C@@H]1CCC[NH2+]1	REAL250005005506	0	28	0.0	-46.65	275.66	-0.16	-46.81
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005507	0	23	-1.0	-47.39	248.57	-2.67	-50.06
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005507	1	24	0.0	-50.20	251.88	-2.35	-52.55
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005508	0	29	-1.0	-51.05	283.35	-0.92	-51.97
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005508	1	30	0.0	-49.24	285.14	-0.93	-50.17
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005509	0	27	0.0	-45.54	274.19	-0.14	-45.68
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=C(Cl)C=CS2)C1	REAL250005005510	0	28	0.0	-69.38	278.69	-1.11	-70.49
CCCC(N)C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005511	0	29	-1.0	-47.62	290.69	-1.07	-48.69
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005511	1	30	0.0	-48.88	291.83	-0.77	-49.65
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005512	0	27	0.0	-46.00	269.39	-0.48	-46.48
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005513	0	27	0.0	-65.14	269.71	-1.62	-66.76
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005514	0	27	0.0	-46.67	269.47	-1.46	-48.13
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005515	0	27	0.0	-46.64	269.47	-1.46	-48.10
NC1(C(=O)[N-]S(=O)(=O)C2=C(Cl)C=CS2)CCC1	REAL250005005516	0	27	-1.0	-49.72	274.10	-1.27	-50.99
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=C(Cl)C=CS2)CCC1	REAL250005005516	1	28	0.0	-54.92	276.02	-0.96	-55.88
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005517	0	28	0.0	-64.92	286.12	-1.84	-66.76
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005518	0	30	0.0	-68.56	291.79	-0.79	-69.35
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005519	0	30	0.0	-63.48	284.38	-1.14	-64.62
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005520	0	26	-1.0	-50.94	267.24	-1.87	-52.81
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005520	1	27	0.0	-48.43	270.33	-1.54	-49.97
COCC(N)C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005521	0	27	-1.0	-46.66	282.17	-3.61	-50.27
CC1(C(=O)[N-]S(=O)(=O)C2=C(Cl)C=CS2)C[NH2+]C1	REAL250005005522	0	28	0.0	-58.66	277.09	-0.59	-59.25
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005523	0	28	0.0	-69.01	282.43	-2.04	-71.05
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005524	0	26	0.0	-47.53	279.94	0.36	-47.17
C#CCNCC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005524	1	25	-1.0	-50.70	276.96	-1.02	-51.72
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005525	0	30	0.0	-44.22	291.07	0.37	-43.85
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005526	0	30	0.0	-60.09	291.45	0.25	-59.84
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005527	0	30	0.0	-44.62	286.63	0.32	-44.30
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=C(Cl)C=CS2)C1	REAL250005005528	0	28	0.0	-68.04	278.06	-1.14	-69.18
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005529	0	30	0.0	-66.14	286.00	-1.00	-67.14
NC(C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1)C1CC1	REAL250005005530	0	27	-1.0	-48.22	276.30	-0.90	-49.12
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1)C1CC1	REAL250005005530	1	28	0.0	-49.00	281.02	-0.64	-49.64
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005531	0	30	0.0	-71.03	290.99	-1.00	-72.03
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005532	0	27	0.0	-45.98	269.39	-0.48	-46.46
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=C(Cl)C=CS2)CC1	REAL250005005533	0	28	0.0	-53.59	280.12	0.46	-53.13
O=C([N-]S(=O)(=O)C1=C(Cl)C=CS1)C1=CC[NH2+]C1	REAL250005005534	0	26	0.0	-69.96	269.54	-0.42	-70.38
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005535	0	27	-1.0	-47.29	282.48	-1.32	-48.61
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005535	1	28	0.0	-46.09	284.64	-1.02	-47.11
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005536	0	27	-1.0	-50.06	276.44	-4.79	-54.85
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005537	0	27	-1.0	-50.06	276.44	-4.79	-54.85
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005538	0	30	0.0	-56.97	295.74	0.41	-56.56
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005539	0	24	-1.0	-53.36	261.31	-1.20	-54.56
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005540	0	24	-1.0	-53.34	261.31	-1.20	-54.54
NOCCCC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005541	0	27	-1.0	-51.75	283.55	-1.49	-53.24
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005542	0	27	-1.0	-46.63	282.17	-3.61	-50.24
CC(C)(ON)C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005543	0	27	-1.0	-54.14	277.46	-0.46	-54.60
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005544	0	30	0.0	-45.64	287.92	-0.66	-46.30
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005545	0	30	0.0	-45.67	287.92	-0.66	-46.33
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005546	0	23	-1.0	-46.33	254.51	-2.53	-48.86
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005547	0	29	-1.0	-47.62	290.70	-1.07	-48.69
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005547	1	30	0.0	-48.85	291.83	-0.77	-49.62
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005548	0	25	0.0	-66.84	262.67	-1.57	-68.41
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])S1	REAL250005005549	0	36	0.0	-69.93	309.12	0.27	-69.66
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)S1	REAL250005005550	0	34	0.0	-51.36	305.40	0.04	-51.32
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])S1	REAL250005005551	0	36	0.0	-43.32	307.50	0.21	-43.11
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])S1	REAL250005005552	0	34	0.0	-60.97	303.35	0.10	-60.87
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)S1	REAL250005005553	0	34	0.0	-43.16	296.12	1.04	-42.12
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])S1	REAL250005005554	0	33	0.0	-67.87	295.45	-0.38	-68.25
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C(C)N)S1	REAL250005005555	0	29	-1.0	-49.95	269.90	-1.47	-51.42
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])S1	REAL250005005555	1	30	0.0	-47.28	273.12	-1.13	-48.41
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C(N)C(C)C)S1	REAL250005005556	0	35	-1.0	-51.40	303.71	-0.10	-51.50
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)S1	REAL250005005556	1	36	0.0	-46.76	308.07	0.54	-46.22
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])S1	REAL250005005557	0	36	0.0	-73.23	316.94	0.41	-72.82
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250005005558	0	32	-1.0	-49.01	293.86	-0.87	-49.88
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250005005558	1	33	0.0	-47.75	295.00	-0.56	-48.31
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)CON)S1	REAL250005005559	0	27	-1.0	-51.94	262.73	-0.76	-52.70
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250005005560	0	30	0.0	-44.60	274.14	0.16	-44.44
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2(N)CC2)S1	REAL250005005561	0	30	-1.0	-48.68	279.85	-0.60	-49.28
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250005005562	0	33	0.0	-57.18	295.69	0.71	-56.47
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])S1	REAL250005005563	0	33	0.0	-45.22	291.10	-0.31	-45.53
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)S1	REAL250005005564	0	34	0.0	-58.31	299.18	0.69	-57.62
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)S1	REAL250005005565	0	36	0.0	-41.19	312.98	1.52	-39.67
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)S1	REAL250005005566	0	34	0.0	-42.15	307.64	1.62	-40.53
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)[C@@H](C)N)S1	REAL250005005567	0	29	-1.0	-48.86	273.24	-1.69	-50.55
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])S1	REAL250005005567	1	30	0.0	-49.42	276.53	-1.37	-50.79
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250005005568	0	33	0.0	-45.33	294.06	0.50	-44.83
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C)S1	REAL250005005569	0	35	-1.0	-49.02	309.95	0.09	-48.93
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)S1	REAL250005005569	1	36	0.0	-48.25	311.11	0.39	-47.86
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)S1	REAL250005005570	0	34	0.0	-44.65	298.50	0.95	-43.70
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)[C@H](C)N)S1	REAL250005005571	0	29	-1.0	-48.87	273.24	-1.69	-50.56
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])S1	REAL250005005571	1	30	0.0	-49.42	276.55	-1.37	-50.79
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C)S1	REAL250005005572	0	35	-1.0	-49.00	309.98	0.08	-48.92
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)S1	REAL250005005572	1	36	0.0	-48.61	309.79	0.04	-48.57
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250005005573	0	33	0.0	-43.12	295.82	1.01	-42.11
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)S1	REAL250005005574	0	34	0.0	-69.60	303.30	-0.13	-69.73
CCCC(N)C(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250005005575	0	35	-1.0	-47.50	312.33	0.08	-47.42
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250005005575	1	36	0.0	-46.25	313.46	0.38	-45.87
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250005005576	0	33	0.0	-43.47	291.02	0.67	-42.80
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])S1	REAL250005005577	0	33	0.0	-62.95	291.34	-0.49	-63.44
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])S1	REAL250005005578	0	33	0.0	-46.41	294.11	-0.47	-46.88
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])S1	REAL250005005579	0	33	0.0	-45.84	292.95	-0.41	-46.25
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2(N)CCC2)S1	REAL250005005580	0	33	-1.0	-48.95	295.74	-0.12	-49.07
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)S1	REAL250005005580	1	34	0.0	-50.66	298.90	0.12	-50.54
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)COCC[NH3+])S1	REAL250005005581	0	34	0.0	-64.01	307.75	-0.69	-64.70
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])S1	REAL250005005582	0	36	0.0	-65.89	313.42	0.36	-65.53
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])S1	REAL250005005583	0	36	0.0	-61.16	306.01	0.01	-61.15
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250005005584	0	32	-1.0	-52.38	291.88	-0.88	-53.26
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250005005584	1	33	0.0	-47.76	295.00	-0.56	-48.32
COCC(N)C(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250005005585	0	33	-1.0	-48.65	303.28	-2.40	-51.05
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)S1	REAL250005005586	0	34	0.0	-56.14	299.92	0.53	-55.61
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250005005587	0	34	0.0	-65.71	309.31	-1.14	-66.85
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250005005588	0	32	0.0	-45.04	301.57	1.51	-43.53
C#CCNCC(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250005005588	1	31	-1.0	-50.72	298.59	0.13	-50.59
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250005005589	0	36	0.0	-41.89	312.71	1.50	-40.39
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250005005590	0	36	0.0	-58.21	313.09	1.39	-56.82
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250005005591	0	36	0.0	-43.43	309.83	1.38	-42.05
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)S1	REAL250005005592	0	34	0.0	-67.58	301.53	-0.09	-67.67
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])S1	REAL250005005593	0	36	0.0	-66.25	310.64	-0.03	-66.28
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C(N)C2CC2)S1	REAL250005005594	0	33	-1.0	-47.96	297.93	0.25	-47.71
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)S1	REAL250005005594	1	34	0.0	-51.39	302.54	0.17	-51.22
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])S1	REAL250005005595	0	36	0.0	-69.72	312.62	0.14	-69.58
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250005005596	0	33	0.0	-45.32	294.06	0.51	-44.81
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=C(C)C=C(C)S2)CC1	REAL250005005597	0	34	0.0	-48.77	303.80	1.15	-47.62
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)S1	REAL250005005598	0	32	0.0	-66.73	292.37	0.72	-66.01
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250005005599	0	33	-1.0	-47.16	304.14	-0.17	-47.33
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250005005599	1	34	0.0	-46.42	305.20	0.15	-46.27
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)S1	REAL250005005600	0	33	-1.0	-53.26	302.97	-4.01	-57.27
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)S1	REAL250005005601	0	33	-1.0	-53.26	302.97	-4.01	-57.27
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250005005602	0	36	0.0	-54.88	317.37	1.56	-53.32
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])S1	REAL250005005603	0	33	0.0	-68.54	301.91	-0.34	-68.88
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)[C@H](C)ON)S1	REAL250005005604	0	30	-1.0	-54.75	285.98	-0.22	-54.97
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)S1	REAL250005005605	0	30	-1.0	-54.77	285.96	-0.22	-54.99
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)CCCON)S1	REAL250005005606	0	33	-1.0	-51.72	305.18	-0.34	-52.06
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250005005607	0	33	-1.0	-48.18	306.84	-2.64	-50.82
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C(C)(C)ON)S1	REAL250005005608	0	33	-1.0	-55.24	302.10	0.52	-54.72
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250005005609	0	36	0.0	-44.80	311.39	0.39	-44.41
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250005005610	0	36	0.0	-44.95	311.38	0.39	-44.56
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)S1	REAL250005005611	0	29	-1.0	-45.73	279.72	-1.55	-47.28
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250005005612	0	35	-1.0	-49.23	315.36	-0.09	-49.32
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250005005612	1	36	0.0	-48.31	316.50	0.20	-48.11
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])S1	REAL250005005613	0	31	0.0	-64.62	284.80	-0.43	-65.05
CC(N)C(=O)[N-]S(=O)(=O)C1=CN(C2CCOC2)N=C1	REAL250005005614	0	34	-1.0	-46.80	298.64	-4.38	-51.18
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C2CCOC2)N=C1	REAL250005005614	1	35	0.0	-46.82	301.95	-4.06	-50.88
NOCC(=O)[N-]S(=O)(=O)C1=CN(C2CCOC2)N=C1	REAL250005005615	0	32	-1.0	-48.25	291.17	-3.63	-51.88
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(C2CCOC2)N=C1	REAL250005005616	0	35	0.0	-43.69	302.57	-2.71	-46.40
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C2CCOC2)N=C1	REAL250005005617	0	34	-1.0	-46.80	298.63	-4.38	-51.18
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C2CCOC2)N=C1	REAL250005005617	1	35	0.0	-46.97	301.94	-4.06	-51.03
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C2CCOC2)N=C1	REAL250005005618	0	34	-1.0	-43.72	298.64	-4.38	-48.10
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C2CCOC2)N=C1	REAL250005005618	1	35	0.0	-46.78	301.95	-4.06	-50.84
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CN(CC(F)F)N=C1	REAL250005005619	0	33	0.0	-66.89	304.91	-2.14	-69.03
CC(N)C(=O)[N-]S(=O)(=O)C1=CN(CC(F)F)N=C1	REAL250005005620	0	29	-1.0	-47.68	279.67	-3.28	-50.96
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CC(F)F)N=C1	REAL250005005620	1	30	0.0	-48.19	282.97	-2.96	-51.15
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN(CC(F)F)N=C1	REAL250005005621	0	32	-1.0	-48.70	297.19	-2.44	-51.14
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CC(F)F)N=C1	REAL250005005621	1	33	0.0	-46.23	301.42	-2.15	-48.38
NOCC(=O)[N-]S(=O)(=O)C1=CN(CC(F)F)N=C1	REAL250005005622	0	27	-1.0	-49.13	272.19	-2.52	-51.65
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(CC(F)F)N=C1	REAL250005005623	0	30	0.0	-45.04	283.60	-1.60	-46.64
NC1(C(=O)[N-]S(=O)(=O)C2=CN(CC(F)F)N=C2)CC1	REAL250005005624	0	30	-1.0	-48.81	287.77	-2.32	-51.13
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN(CC(F)F)N=C1	REAL250005005625	0	33	0.0	-57.40	304.01	-1.02	-58.42
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(CC(F)F)N=C1	REAL250005005626	0	33	0.0	-45.34	299.42	-2.03	-47.37
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN(CC(F)F)N=C1	REAL250005005627	0	29	-1.0	-44.48	279.66	-3.28	-47.76
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CC(F)F)N=C1	REAL250005005627	1	30	0.0	-49.06	281.83	-2.92	-51.98
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CN(CC(F)F)N=C1	REAL250005005628	0	33	0.0	-43.81	300.48	-1.09	-44.90
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN(CC(F)F)N=C1	REAL250005005629	0	29	-1.0	-47.72	279.67	-3.28	-51.00
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CC(F)F)N=C1	REAL250005005629	1	30	0.0	-47.83	282.98	-2.96	-50.79
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(CC(F)F)N=C1	REAL250005005630	0	33	0.0	-43.54	305.28	-0.75	-44.29
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN(CC(F)F)N=C1	REAL250005005631	0	33	0.0	-43.88	300.48	-1.10	-44.98
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CC(F)F)N=C1	REAL250005005632	0	33	0.0	-62.56	300.81	-2.25	-64.81
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(CC(F)F)N=C1	REAL250005005633	0	33	0.0	-46.69	299.42	-2.03	-48.72
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(CC(F)F)N=C1	REAL250005005634	0	33	0.0	-46.50	299.42	-2.03	-48.53
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN(CC(F)F)N=C1	REAL250005005635	0	32	-1.0	-47.93	298.34	-2.48	-50.41
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CC(F)F)N=C1	REAL250005005635	1	33	0.0	-46.64	301.42	-2.15	-48.79
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CN(CC(F)F)N=C1	REAL250005005636	0	33	0.0	-43.85	300.48	-1.10	-44.95
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CN(CC(F)F)N=C1	REAL250005005637	0	30	-1.0	-49.00	293.10	-1.83	-50.83
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CN(CC(F)F)N=C1	REAL250005005638	0	30	-1.0	-48.96	293.10	-1.83	-50.79
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(CC(F)F)N=C1	REAL250005005639	0	31	0.0	-65.13	292.62	-2.14	-67.27
CC(C)C1=NC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=CN1C	REAL250005005640	0	39	0.0	-76.21	331.37	-1.05	-77.26
CC(C)C1=NC(S(=O)(=O)[N-]C(=O)C(C)N)=CN1C	REAL250005005641	0	35	-1.0	-58.60	305.83	-2.14	-60.74
CC(C)C1=NC(S(=O)(=O)[N-]C(=O)C(C)[NH3+])=CN1C	REAL250005005641	1	36	0.0	-54.91	309.43	-1.87	-56.78
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C(C)C)=N1	REAL250005005642	0	38	-1.0	-59.72	324.79	-1.39	-61.11
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C(C(C)C)=N1	REAL250005005642	1	39	0.0	-54.30	327.88	-1.06	-55.36
CC(C)C1=NC(S(=O)(=O)[N-]C(=O)CON)=CN1C	REAL250005005643	0	33	-1.0	-60.22	298.65	-1.43	-61.65
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C(C)C)=N1	REAL250005005644	0	36	0.0	-52.28	310.06	-0.51	-52.79
CC(C)C1=NC(S(=O)(=O)[N-]C(=O)C2(N)CC2)=CN1C	REAL250005005645	0	36	-1.0	-56.58	315.92	-1.28	-57.86
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C(C)C)=N1	REAL250005005646	0	39	0.0	-65.21	331.61	0.03	-65.18
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C(C)C)=N1	REAL250005005647	0	39	0.0	-51.93	327.02	-0.98	-52.91
CC(C)C1=NC(S(=O)(=O)[N-]C(=O)[C@@H](C)N)=CN1C	REAL250005005648	0	35	-1.0	-55.18	306.29	-2.20	-57.38
CC(C)C1=NC(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=CN1C	REAL250005005648	1	36	0.0	-55.02	309.05	-1.81	-56.83
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C(C)C)=N1	REAL250005005649	0	39	0.0	-49.24	327.11	-0.01	-49.25
CC(C)C1=NC(S(=O)(=O)[N-]C(=O)[C@H](C)N)=CN1C	REAL250005005650	0	35	-1.0	-55.81	306.12	-2.19	-58.00
CC(C)C1=NC(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=CN1C	REAL250005005650	1	36	0.0	-53.14	309.60	-1.88	-55.02
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C(C)C)=N1	REAL250005005651	0	39	0.0	-50.78	331.74	0.34	-50.44
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C(C)C)=N1	REAL250005005652	0	39	0.0	-51.19	326.94	0.00	-51.19
CC(C)C1=NC(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])=CN1C	REAL250005005653	0	39	0.0	-71.08	327.27	-1.16	-72.24
CC(C)C1=NC(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])=CN1C	REAL250005005654	0	39	0.0	-53.51	327.03	-0.98	-54.49
CC(C)C1=NC(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])=CN1C	REAL250005005655	0	39	0.0	-51.93	327.03	-0.98	-52.91
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C(C)C)=N1	REAL250005005656	0	38	-1.0	-55.61	326.92	-1.37	-56.98
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C(C(C)C)=N1	REAL250005005656	1	39	0.0	-51.98	328.05	-1.07	-53.05
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C(C)C)=N1	REAL250005005657	0	38	0.0	-52.58	337.49	0.83	-51.75
C#CCNCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C(C)C)=N1	REAL250005005657	1	37	-1.0	-59.36	334.51	-0.55	-59.91
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C(C)C)=N1	REAL250005005658	0	39	0.0	-51.21	326.94	0.00	-51.21
CC(C)C1=NC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=CN1C	REAL250005005659	0	38	0.0	-74.35	327.08	0.08	-74.27
CC(C)C1=NC(S(=O)(=O)[N-]C(=O)[C@H](C)ON)=CN1C	REAL250005005660	0	36	-1.0	-59.46	319.72	-0.74	-60.20
CC(C)C1=NC(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)=CN1C	REAL250005005661	0	36	-1.0	-60.16	319.56	-0.74	-60.90
CC(C)C1=NC(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)=CN1C	REAL250005005662	0	35	-1.0	-52.38	312.61	-2.05	-54.43
CC(C)C1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=CN1C	REAL250005005663	0	37	0.0	-73.26	320.22	-1.09	-74.35
CC(C)OC1=CN=CC(S(=O)(=O)[N-]C(=O)C(C)N)=C1	REAL250005005664	0	35	-1.0	-44.95	304.84	-3.04	-47.99
CC(C)OC1=CN=CC(S(=O)(=O)[N-]C(=O)C(C)[NH3+])=C1	REAL250005005664	1	36	0.0	-45.12	308.44	-2.77	-47.89
CC(C)OC1=CN=CC(S(=O)(=O)[N-]C(=O)CON)=C1	REAL250005005665	0	33	-1.0	-46.59	297.67	-2.34	-48.93
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=CC(OC(C)C)=C1	REAL250005005666	0	36	0.0	-41.99	308.98	-1.42	-43.41
CC(C)OC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(N)CC2)=C1	REAL250005005667	0	36	-1.0	-45.40	314.30	-2.17	-47.57
CC(C)OC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H](C)N)=C1	REAL250005005668	0	35	-1.0	-42.16	305.04	-3.10	-45.26
CC(C)OC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=C1	REAL250005005668	1	36	0.0	-45.07	308.34	-2.77	-47.84
CC(C)OC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H](C)N)=C1	REAL250005005669	0	35	-1.0	-45.08	304.84	-3.03	-48.11
CC(C)OC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=C1	REAL250005005669	1	36	0.0	-45.15	308.43	-2.77	-47.92
CC(C)OC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C1	REAL250005005670	0	37	0.0	-61.22	319.23	-1.99	-63.21
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250005005671	0	42	0.0	-69.43	332.82	2.05	-67.38
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250005005672	0	40	0.0	-49.63	327.27	1.92	-47.71
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250005005673	0	42	0.0	-62.03	331.16	1.92	-60.11
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250005005674	0	40	0.0	-58.43	324.21	2.01	-56.42
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250005005675	0	40	0.0	-42.59	320.74	2.88	-39.71
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250005005676	0	39	0.0	-67.38	319.14	1.44	-65.94
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C(C)N	REAL250005005677	0	35	-1.0	-50.38	293.90	0.30	-50.08
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250005005677	1	36	0.0	-46.62	296.82	0.69	-45.93
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C(N)C(C)C	REAL250005005678	0	41	-1.0	-47.14	330.64	2.07	-45.07
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250005005678	1	42	0.0	-46.04	330.86	2.04	-44.00
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250005005679	0	42	0.0	-72.93	340.64	2.23	-70.70
CC[C@H](N)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250005005680	0	38	-1.0	-50.73	312.75	1.08	-49.65
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250005005680	1	39	0.0	-45.39	315.65	1.43	-43.96
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)CON	REAL250005005681	0	33	-1.0	-51.98	286.42	0.93	-51.05
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250005005682	0	36	0.0	-44.00	297.82	1.97	-42.03
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C1(N)CC1	REAL250005005683	0	36	-1.0	-50.75	303.30	1.21	-49.54
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250005005684	0	39	0.0	-56.68	319.38	2.52	-54.16
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250005005685	0	39	0.0	-43.85	314.79	1.47	-42.38
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250005005686	0	40	0.0	-55.91	319.86	2.67	-53.24
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250005005687	0	42	0.0	-40.63	336.68	3.33	-37.30
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250005005688	0	40	0.0	-40.61	329.50	3.53	-37.08
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)[C@@H](C)N	REAL250005005689	0	35	-1.0	-50.18	293.61	0.37	-49.81
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250005005689	1	36	0.0	-47.03	297.38	0.62	-46.41
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250005005690	0	39	0.0	-42.95	314.90	2.49	-40.46
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)[C@H](N)C(C)C	REAL250005005691	0	41	-1.0	-47.15	330.64	2.07	-45.08
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250005005691	1	42	0.0	-45.57	331.77	2.38	-43.19
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250005005692	0	40	0.0	-42.78	319.97	2.84	-39.94
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)[C@H](C)N	REAL250005005693	0	35	-1.0	-50.08	293.59	0.36	-49.72
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250005005693	1	36	0.0	-46.62	296.81	0.69	-45.93
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C	REAL250005005694	0	41	-1.0	-47.86	329.57	1.73	-46.13
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250005005694	1	42	0.0	-45.56	331.95	2.38	-43.18
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250005005695	0	39	0.0	-42.60	319.51	2.82	-39.78
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250005005696	0	40	0.0	-67.22	325.35	1.79	-65.43
CCCC(N)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250005005697	0	41	-1.0	-50.73	334.06	1.87	-48.86
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250005005697	1	42	0.0	-45.75	337.15	2.20	-43.55
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250005005698	0	39	0.0	-42.90	314.71	2.50	-40.40
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250005005699	0	39	0.0	-62.38	315.04	1.33	-61.05
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250005005700	0	39	0.0	-43.87	314.79	1.47	-42.40
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250005005701	0	39	0.0	-43.84	314.79	1.47	-42.37
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C1(N)CCC1	REAL250005005702	0	39	-1.0	-52.18	318.23	1.70	-50.48
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250005005702	1	40	0.0	-51.65	321.56	1.96	-49.69
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250005005703	0	42	0.0	-65.99	337.11	2.17	-63.82
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250005005704	0	42	0.0	-41.90	330.00	2.03	-39.87
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250005005705	0	38	-1.0	-47.24	314.52	1.12	-46.12
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250005005705	1	39	0.0	-45.34	315.83	1.43	-43.91
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250005005706	0	40	0.0	-55.73	322.58	2.35	-53.38
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250005005707	0	38	0.0	-44.53	325.26	3.31	-41.22
C#CCNCC(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250005005707	1	37	-1.0	-50.92	322.27	1.94	-48.98
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250005005708	0	42	0.0	-41.23	336.39	3.33	-37.90
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250005005709	0	42	0.0	-57.50	336.77	3.21	-54.29
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250005005710	0	42	0.0	-43.95	330.96	3.19	-40.76
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250005005711	0	40	0.0	-67.25	324.18	1.85	-65.40
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250005005712	0	42	0.0	-63.37	331.32	1.95	-61.42
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C(N)C1CC1	REAL250005005713	0	39	-1.0	-51.32	320.03	2.04	-49.28
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250005005713	1	40	0.0	-45.66	326.34	2.32	-43.34
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250005005714	0	42	0.0	-69.12	336.31	1.95	-67.17
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250005005715	0	39	0.0	-42.90	314.71	2.50	-40.40
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=C(C)C=CC=C2C)CC1	REAL250005005716	0	40	0.0	-50.01	326.17	3.24	-46.77
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250005005717	0	38	0.0	-67.00	314.85	2.58	-64.42
C=CCC(N)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250005005718	0	39	-1.0	-50.36	326.83	1.62	-48.74
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250005005718	1	40	0.0	-43.16	329.97	1.95	-41.21
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250005005719	0	42	0.0	-54.30	341.06	3.37	-50.93
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)[C@H](C)ON	REAL250005005720	0	36	-1.0	-53.46	306.81	1.63	-51.83
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)[C@@H](C)ON	REAL250005005721	0	36	-1.0	-53.47	306.81	1.65	-51.82
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250005005722	0	42	0.0	-43.01	333.42	2.25	-40.76
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250005005723	0	42	0.0	-43.00	333.24	2.27	-40.73
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)[C@@H](N)CF	REAL250005005724	0	35	-1.0	-46.06	300.02	0.44	-45.62
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250005005725	0	41	-1.0	-47.40	336.02	1.90	-45.50
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250005005725	1	42	0.0	-45.84	337.33	2.18	-43.66
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250005005726	0	37	0.0	-64.27	308.17	1.40	-62.87
CN1N=CC2=CC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=CN=C21	REAL250005005727	0	35	0.0	-65.14	310.21	-1.88	-67.02
CC(N)C(=O)[N-]S(=O)(=O)C1=CN=C2C(=C1)C=NN2C	REAL250005005728	0	31	-1.0	-43.00	284.96	-3.02	-46.02
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2C(=C1)C=NN2C	REAL250005005728	1	32	0.0	-46.56	288.27	-2.70	-49.26
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=C2C(=C1)C=NN2C	REAL250005005729	0	34	-1.0	-46.26	303.62	-2.22	-48.48
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2C(=C1)C=NN2C	REAL250005005729	1	35	0.0	-45.28	306.70	-1.89	-47.17
CN1N=CC2=CC(S(=O)(=O)[N-]C(=O)CON)=CN=C21	REAL250005005730	0	29	-1.0	-47.44	277.49	-2.26	-49.70
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=C2C(=C1)C=NN2C	REAL250005005731	0	32	0.0	-43.76	288.90	-1.34	-45.10
CN1N=CC2=CC(S(=O)(=O)[N-]C(=O)C3(N)CC3)=CN=C21	REAL250005005732	0	32	-1.0	-46.33	294.20	-2.10	-48.43
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=C2C(=C1)C=NN2C	REAL250005005733	0	35	0.0	-55.08	310.45	-0.79	-55.87
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C2C(=C1)C=NN2C	REAL250005005734	0	35	0.0	-43.61	305.86	-1.81	-45.42
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN=C2C(=C1)C=NN2C	REAL250005005735	0	31	-1.0	-45.73	284.64	-2.97	-48.70
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2C(=C1)C=NN2C	REAL250005005735	1	32	0.0	-46.53	288.25	-2.70	-49.23
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CN=C2C(=C1)C=NN2C	REAL250005005736	0	35	0.0	-42.48	305.76	-0.83	-43.31
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=C2C(=C1)C=NN2C	REAL250005005737	0	31	-1.0	-45.88	284.65	-2.96	-48.84
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2C(=C1)C=NN2C	REAL250005005737	1	32	0.0	-46.80	288.25	-2.70	-49.50
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=C2C(=C1)C=NN2C	REAL250005005738	0	35	0.0	-42.14	310.58	-0.49	-42.63
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=C2C(=C1)C=NN2C	REAL250005005739	0	35	0.0	-42.45	305.78	-0.84	-43.29
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2C(=C1)C=NN2C	REAL250005005740	0	35	0.0	-60.80	306.10	-1.99	-62.79
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C2C(=C1)C=NN2C	REAL250005005741	0	35	0.0	-44.19	305.84	-1.81	-46.00
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C2C(=C1)C=NN2C	REAL250005005742	0	35	0.0	-43.68	305.85	-1.81	-45.49
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN=C2C(=C1)C=NN2C	REAL250005005743	0	34	-1.0	-43.17	305.57	-2.19	-45.36
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2C(=C1)C=NN2C	REAL250005005743	1	35	0.0	-44.98	306.70	-1.89	-46.87
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CN=C2C(=C1)C=NN2C	REAL250005005744	0	35	0.0	-42.43	305.76	-0.83	-43.26
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CN=C2C(=C1)C=NN2C	REAL250005005745	0	32	-1.0	-48.58	297.68	-1.56	-50.14
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CN=C2C(=C1)C=NN2C	REAL250005005746	0	32	-1.0	-48.70	297.68	-1.55	-50.25
CN1N=CC2=CC(S(=O)(=O)[N-]C(=O)[C@@H]3C[C@H]3[NH3+])=CN=C21	REAL250005005747	0	33	0.0	-62.17	299.05	-1.92	-64.09
COC1=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])C(C)=NN1C	REAL250005005748	0	37	0.0	-69.39	318.81	-3.37	-72.76
COC1=C(S(=O)(=O)[N-]C(=O)C(C)N)C(C)=NN1C	REAL250005005749	0	33	-1.0	-50.50	293.56	-4.51	-55.01
COC1=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])C(C)=NN1C	REAL250005005749	1	34	0.0	-49.79	296.48	-4.12	-53.91
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(OC)N(C)N=C1C	REAL250005005750	0	36	-1.0	-50.78	312.24	-3.71	-54.49
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(OC)N(C)N=C1C	REAL250005005750	1	37	0.0	-48.29	315.33	-3.38	-51.67
COC1=C(S(=O)(=O)[N-]C(=O)CON)C(C)=NN1C	REAL250005005751	0	31	-1.0	-51.86	286.09	-3.75	-55.61
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(OC)N(C)N=C1C	REAL250005005752	0	34	0.0	-47.04	297.50	-2.83	-49.87
COC1=C(S(=O)(=O)[N-]C(=O)C2(N)CC2)C(C)=NN1C	REAL250005005753	0	34	-1.0	-50.31	302.82	-3.59	-53.90
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(OC)N(C)N=C1C	REAL250005005754	0	37	0.0	-59.22	319.06	-2.28	-61.50
COC1=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])C(C)=NN1C	REAL250005005755	0	37	0.0	-46.98	314.46	-3.30	-50.28
COC1=C(S(=O)(=O)[N-]C(=O)[C@@H](C)N)C(C)=NN1C	REAL250005005756	0	33	-1.0	-50.44	293.57	-4.51	-54.95
COC1=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C(C)=NN1C	REAL250005005756	1	34	0.0	-49.79	296.50	-4.13	-53.92
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=C(OC)N(C)N=C1C	REAL250005005757	0	37	0.0	-45.81	314.38	-2.33	-48.14
COC1=C(S(=O)(=O)[N-]C(=O)[C@H](C)N)C(C)=NN1C	REAL250005005758	0	33	-1.0	-47.32	293.56	-4.51	-51.83
COC1=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C(C)=NN1C	REAL250005005758	1	34	0.0	-49.99	296.88	-4.19	-54.18
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(OC)N(C)N=C1C	REAL250005005759	0	37	0.0	-45.53	319.18	-1.98	-47.51
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(OC)N(C)N=C1C	REAL250005005760	0	37	0.0	-45.84	314.39	-2.32	-48.16
COC1=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])C(C)=NN1C	REAL250005005761	0	37	0.0	-64.97	314.71	-3.47	-68.44
COC1=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C(C)=NN1C	REAL250005005762	0	37	0.0	-47.00	314.47	-3.30	-50.30
COC1=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C(C)=NN1C	REAL250005005763	0	37	0.0	-47.24	314.47	-3.30	-50.54
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C(OC)N(C)N=C1C	REAL250005005764	0	36	-1.0	-50.66	312.24	-3.71	-54.37
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(OC)N(C)N=C1C	REAL250005005764	1	37	0.0	-48.49	315.32	-3.38	-51.87
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=C(OC)N(C)N=C1C	REAL250005005765	0	37	0.0	-45.89	314.39	-2.32	-48.21
COC1=C(S(=O)(=O)[N-]C(=O)[C@H](C)ON)C(C)=NN1C	REAL250005005766	0	34	-1.0	-51.77	307.00	-3.05	-54.82
COC1=C(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)C(C)=NN1C	REAL250005005767	0	34	-1.0	-51.85	307.01	-3.06	-54.91
COC1=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)C(C)=NN1C	REAL250005005768	0	33	-1.0	-44.51	300.05	-4.37	-48.88
COC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C(C)=NN1C	REAL250005005769	0	35	0.0	-66.53	307.66	-3.41	-69.94
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005770	0	39	-1.0	-52.80	327.94	0.32	-52.48
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005770	1	40	0.0	-53.14	328.36	0.86	-52.28
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005771	0	39	-1.0	-52.77	327.93	0.32	-52.45
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005771	1	40	0.0	-50.48	329.01	0.60	-49.88
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005772	0	40	0.0	-47.58	329.48	0.95	-46.63
N#CC1(CS(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)CCC1	REAL250005005773	0	38	0.0	-45.61	314.71	1.60	-44.01
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005774	0	40	0.0	-48.89	329.45	0.95	-47.94
N#CC1(CS(=O)(=O)[N-]C(=O)C[C@@H]2CCCC[NH2+]2)CCC1	REAL250005005775	0	41	0.0	-45.05	331.40	2.33	-42.72
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])[C@@H]3C[C@@H]32)CCC1	REAL250005005776	0	39	0.0	-79.79	326.34	1.07	-78.72
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CCCC1	REAL250005005777	0	41	0.0	-58.71	328.36	2.18	-56.53
N#CC1(CS(=O)(=O)[N-]C(=O)C23CCC2CC[NH2+]3)CCC1	REAL250005005778	0	39	0.0	-56.58	318.72	1.97	-54.61
CN1C=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C(N)=N1	REAL250005005779	0	34	-1.0	-60.76	306.90	0.33	-60.43
N#CC1(CS(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)CCC1	REAL250005005780	0	36	0.0	-58.58	304.98	1.07	-57.51
N#CC1(CS(=O)(=O)[N-]C(=O)C23CCC(C[NH2+]2)C3)CCC1	REAL250005005781	0	39	0.0	-52.92	319.70	1.68	-51.24
C=CCCC(N)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005782	0	37	-1.0	-52.64	323.56	0.37	-52.27
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005782	1	38	0.0	-52.00	324.69	0.67	-51.33
N#CC1(CS(=O)(=O)[N-]C(=O)CCC2CCC[NH2+]2)CCC1	REAL250005005783	0	41	0.0	-67.97	337.78	2.33	-65.64
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005784	0	38	0.0	-59.90	314.43	1.28	-58.62
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CCC[NH2+]CC2)CCC1	REAL250005005785	0	39	0.0	-81.56	319.64	2.19	-79.37
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005786	0	37	0.0	-75.07	307.53	-0.03	-75.10
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005787	0	41	0.0	-64.94	330.54	1.49	-63.45
N#CC1(CS(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)CCC1	REAL250005005788	0	35	0.0	-54.38	302.00	-0.17	-54.55
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005789	0	37	0.0	-67.95	305.87	-0.15	-68.10
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)CCC1	REAL250005005790	0	36	0.0	-88.40	309.66	0.40	-88.00
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005791	0	38	0.0	-53.02	316.57	0.81	-52.21
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005793	0	41	0.0	-80.83	328.84	0.99	-79.84
CCC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CCC[NH2+]1	REAL250005005794	0	41	0.0	-56.21	329.33	2.49	-53.72
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C1	REAL250005005795	0	38	0.0	-68.22	320.15	1.58	-66.64
N#CC1(CS(=O)(=O)[N-]C(=O)C2=COC(C[NH3+])=C2)CCC1	REAL250005005796	0	35	0.0	-85.57	314.60	-0.26	-85.83
N#CC1(CS(=O)(=O)[N-]C(=O)C2=COC(CN)=C2)CCC1	REAL250005005796	1	34	-1.0	-62.02	311.14	-0.66	-62.68
CN1N=CC(N)=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005797	0	34	-1.0	-56.21	301.76	-0.18	-56.39
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005798	0	38	0.0	-76.02	319.82	-0.63	-76.65
N#CC1(CS(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)CCC1	REAL250005005799	0	38	0.0	-66.86	320.54	0.62	-66.24
N#CC1(CS(=O)(=O)[N-]C(=O)C23CC(C[NH3+])(C2)C3)CCC1	REAL250005005800	0	39	0.0	-92.38	330.76	1.12	-91.26
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005801	0	41	0.0	-64.31	331.34	1.98	-62.33
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)CCC1	REAL250005005802	0	38	0.0	-77.61	319.89	0.55	-77.06
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])CCC1	REAL250005005803	0	38	0.0	-49.17	310.51	0.57	-48.60
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)CCC1	REAL250005005804	0	41	0.0	-74.98	334.05	1.00	-73.98
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CCCC[C@H]2[NH3+])CCC1	REAL250005005805	0	41	0.0	-53.30	323.38	0.98	-52.32
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@@H]([NH3+])C2)CCC1	REAL250005005806	0	41	0.0	-63.31	327.53	0.78	-62.53
N#CC1(CS(=O)(=O)[N-]C(=O)C[C@@H]2CCC[C@H]2[NH3+])CCC1	REAL250005005807	0	41	0.0	-77.11	334.98	1.06	-76.05
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CC[NH2+]1	REAL250005005808	0	41	0.0	-70.60	334.63	2.09	-68.51
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])CCC1	REAL250005005809	0	35	0.0	-62.68	298.94	-0.04	-62.72
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)CCC1	REAL250005005810	0	36	0.0	-51.35	300.95	1.19	-50.16
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])CCC1	REAL250005005811	0	36	0.0	-53.94	301.82	-0.28	-54.22
N#CC1(CS(=O)(=O)[N-]C(=O)CC[NH2+]CC2CC2)CCC1	REAL250005005812	0	41	0.0	-60.30	347.45	2.84	-57.46
N#CC1(CS(=O)(=O)[N-]C(=O)C2=C(CN)OC=N2)CCC1	REAL250005005813	0	33	-1.0	-57.72	301.74	-4.21	-61.93
N#CC1(CS(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=N2)CCC1	REAL250005005813	1	34	0.0	-62.04	305.21	-3.80	-65.84
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)CCC1	REAL250005005814	0	36	0.0	-47.45	299.07	1.17	-46.28
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005815	0	41	0.0	-59.79	335.38	1.91	-57.88
N#CC1(CS(=O)(=O)[N-]C(=O)C2[C@@H]3C[NH2+]CC[C@H]23)CCC1	REAL250005005816	0	39	0.0	-78.46	321.78	2.20	-76.26
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3CC[C@@H]2[NH2+]3)CCC1	REAL250005005817	0	39	0.0	-67.69	313.78	1.44	-66.25
N#CC1(CS(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC[NH2+]3)CCC1	REAL250005005818	0	39	0.0	-57.24	320.30	2.18	-55.06
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)CCC1	REAL250005005819	0	35	0.0	-48.61	294.51	0.77	-47.84
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)CCC1	REAL250005005820	0	38	0.0	-73.82	313.44	1.35	-72.47
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=CC(N)=C2)CCC1	REAL250005005821	0	34	-1.0	-62.41	305.64	1.48	-60.93
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=C(N)C=C2)CCC1	REAL250005005822	0	34	-1.0	-63.00	305.52	1.50	-61.50
N#CC1(CS(=O)(=O)[N-]C(=O)CCC[NH3+])CCC1	REAL250005005823	0	34	0.0	-73.02	293.85	-0.65	-73.67
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)CCC1	REAL250005005824	0	38	0.0	-69.15	313.32	1.34	-67.81
CC(C)C(N)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005825	0	36	-1.0	-52.55	305.38	-0.01	-52.56
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005825	1	37	0.0	-51.90	306.46	0.30	-51.60
CC(C)CC(N)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005826	0	39	-1.0	-52.80	327.96	0.34	-52.46
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005826	1	40	0.0	-50.58	329.31	0.61	-49.97
N#CC1(CS(=O)(=O)[N-]C(=O)CCCC[NH3+])CCC1	REAL250005005827	0	37	0.0	-78.67	315.36	0.15	-78.52
N#CC1(CS(=O)(=O)[N-]C(=O)C(N)CC(N)=O)CCC1	REAL250005005828	0	34	-1.0	-56.73	302.53	-4.83	-61.56
CC[C@H](N)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005829	0	33	-1.0	-56.12	287.27	-0.98	-57.10
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005829	1	34	0.0	-50.92	290.37	-0.65	-51.57
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=CC=C2N)CCC1	REAL250005005830	0	34	-1.0	-57.65	300.92	1.78	-55.87
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005831	0	39	-1.0	-56.42	317.89	0.45	-55.97
N#CC1(CS(=O)(=O)[N-]C(=O)C2(N)CCCC2)CCC1	REAL250005005832	0	37	-1.0	-58.47	310.24	0.23	-58.24
N#CC1(CS(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)CCC1	REAL250005005832	1	38	0.0	-61.38	313.46	0.47	-60.91
N#CC1(CS(=O)(=O)[N-]C(=O)CCCCC[NH3+])CCC1	REAL250005005833	0	40	0.0	-80.51	336.85	0.93	-79.58
N#CC1(CS(=O)(=O)[N-]C(=O)C2(N)CC2)CCC1	REAL250005005834	0	31	-1.0	-54.64	278.25	-0.86	-55.50
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CC[NH2+]CC2)CCC1	REAL250005005835	0	41	0.0	-69.90	331.10	2.05	-67.85
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005836	0	34	0.0	-62.76	294.09	0.44	-62.32
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)CCC1	REAL250005005837	0	36	0.0	-46.06	303.93	1.49	-44.57
CC(N)(C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1)C1CC1	REAL250005005838	0	37	-1.0	-56.68	314.06	0.55	-56.13
CC([NH3+])(C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1)C1CC1	REAL250005005838	1	38	0.0	-58.58	314.93	0.90	-57.68
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005839	0	34	0.0	-48.30	289.50	-0.62	-48.92
CCCC(C)(N)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005840	0	39	-1.0	-54.60	326.12	0.42	-54.18
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005840	1	40	0.0	-56.95	327.30	0.72	-56.23
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)CCC1	REAL250005005841	0	35	0.0	-65.06	295.57	0.55	-64.51
N#CC1(CS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])CCC1	REAL250005005842	0	35	0.0	-72.48	309.77	-3.58	-76.06
N#CC1(CS(=O)(=O)[N-]C(=O)CNC(=O)CN)CCC1	REAL250005005842	1	34	-1.0	-53.04	306.47	-3.98	-57.02
N#CC1(CS(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)CCC1	REAL250005005843	0	38	0.0	-48.77	325.90	2.29	-46.48
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCC([NH3+])CC2)CCC1	REAL250005005844	0	41	0.0	-67.60	327.52	0.81	-66.79
N#CC1(CS(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)CCC1	REAL250005005845	0	38	0.0	-59.36	325.77	2.00	-57.36
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005846	0	37	0.0	-46.72	311.39	1.24	-45.48
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005847	0	40	0.0	-59.46	332.96	1.82	-57.64
N#CC1(CS(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)CCC1	REAL250005005848	0	35	0.0	-46.67	304.21	1.44	-45.23
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)CCC1	REAL250005005849	0	38	0.0	-47.02	313.61	1.64	-45.38
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005850	0	34	0.0	-48.87	289.40	0.42	-48.45
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005851	0	36	-1.0	-55.92	303.42	-0.04	-55.96
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005851	1	37	0.0	-52.46	305.56	-0.04	-52.50
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)CCC1	REAL250005005852	0	35	0.0	-48.63	294.53	0.78	-47.85
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)CCC1	REAL250005005853	0	38	0.0	-47.20	313.89	1.53	-45.67
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005854	0	36	-1.0	-52.45	305.34	-0.01	-52.46
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005854	1	37	0.0	-51.48	305.17	-0.05	-51.53
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005855	0	39	-1.0	-56.22	321.39	0.61	-55.61
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005855	1	40	0.0	-51.11	324.48	0.93	-50.18
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)CCC1	REAL250005005856	0	36	0.0	-78.46	307.34	1.40	-77.06
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)CCC1	REAL250005005857	0	38	0.0	-45.75	314.74	1.59	-44.16
N#CC1(CS(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)CCC1	REAL250005005858	0	36	0.0	-73.76	305.51	0.05	-73.71
N#CC1(CS(=O)(=O)[N-]C(=O)C2CNCCO2)CCC1	REAL250005005858	1	35	-1.0	-59.49	302.33	-1.31	-60.80
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005859	0	34	0.0	-48.74	294.24	0.73	-48.01
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)CCC1	REAL250005005860	0	35	0.0	-72.41	298.69	-0.23	-72.64
CCCC(N)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005861	0	36	-1.0	-56.01	308.79	-0.22	-56.23
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005861	1	37	0.0	-51.30	311.88	0.11	-51.19
N#CC1(CS(=O)(=O)[N-]C(=O)C2CSCN2)CCC1	REAL250005005862	0	32	-1.0	-54.76	293.76	-0.59	-55.35
N#CC1(CS(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)CCC1	REAL250005005862	1	33	0.0	-48.15	296.30	0.60	-47.55
COCCC(N)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005863	0	37	-1.0	-53.65	322.89	-1.90	-55.55
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005863	1	38	0.0	-53.35	324.04	-1.59	-54.94
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005864	0	34	0.0	-48.88	289.42	0.42	-48.46
CCCCC(N)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005865	0	39	-1.0	-52.70	332.22	0.60	-52.10
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005865	1	40	0.0	-51.25	333.37	0.89	-50.36
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CCC[NH2+]C2)CCC1	REAL250005005866	0	41	0.0	-73.35	331.10	2.04	-71.31
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005867	0	34	0.0	-68.14	289.75	-0.75	-68.89
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CC[NH2+]CC1	REAL250005005868	0	41	0.0	-59.65	327.17	1.73	-57.92
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CCC[NH2+]C1	REAL250005005869	0	41	0.0	-50.42	327.14	1.96	-48.46
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CC[NH2+]C1	REAL250005005870	0	38	0.0	-62.50	313.61	1.09	-61.41
CCC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CC[NH2+]C1	REAL250005005871	0	41	0.0	-59.36	328.55	2.35	-57.01
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005872	0	34	0.0	-48.35	289.51	-0.62	-48.97
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005873	0	34	0.0	-49.55	289.51	-0.62	-50.17
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]([NH3+])CC2)CCC1	REAL250005005874	0	41	0.0	-84.73	334.10	1.02	-83.71
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])CC2)CCC1	REAL250005005875	0	41	0.0	-64.49	327.53	0.81	-63.68
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005876	0	40	0.0	-48.70	324.61	0.70	-48.00
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=C(N)N=C2)CCC1	REAL250005005877	0	33	-1.0	-59.47	300.50	0.58	-58.89
N#CC1(CS(=O)(=O)[N-]C(=O)C2(N)CCC2)CCC1	REAL250005005878	0	34	-1.0	-54.77	294.14	-0.39	-55.16
N#CC1(CS(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)CCC1	REAL250005005878	1	35	0.0	-60.84	295.57	-0.13	-60.97
N#CC1(CS(=O)(=O)[N-]C(=O)C2COCCN2)CCC1	REAL250005005879	0	35	-1.0	-54.80	302.31	-2.12	-56.92
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CCC[NH2+]1	REAL250005005880	0	38	0.0	-56.00	313.85	1.35	-54.65
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2COCCN2)CCC1	REAL250005005881	0	35	-1.0	-54.72	302.30	-2.11	-56.83
N#CC1(CS(=O)(=O)[N-]C(=O)COCC[NH3+])CCC1	REAL250005005882	0	35	0.0	-69.65	306.16	-1.09	-70.74
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005883	0	40	0.0	-70.26	328.23	0.53	-69.73
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005884	0	37	0.0	-72.96	311.83	0.09	-72.87
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCCCC[NH2+]2)CCC1	REAL250005005885	0	41	0.0	-45.62	325.10	2.11	-43.51
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005886	0	37	0.0	-66.57	304.41	-0.35	-66.92
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])O2)CCC1	REAL250005005887	0	35	0.0	-89.19	314.29	-0.25	-89.44
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=C(CN)O2)CCC1	REAL250005005887	1	34	-1.0	-61.01	310.83	-0.66	-61.67
N#CC1(CS(=O)(=O)[N-]C(=O)C23CCC(CC2)[NH2+]3)CCC1	REAL250005005888	0	39	0.0	-55.89	320.06	1.55	-54.34
N#CC1(CS(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)CCC1	REAL250005005889	0	35	0.0	-64.27	301.36	0.61	-63.66
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005890	0	33	-1.0	-55.92	287.29	-0.98	-56.90
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005890	1	34	0.0	-51.63	290.36	-0.65	-52.28
N#CC1(CS(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)CCC1	REAL250005005891	0	38	0.0	-47.64	315.26	1.13	-46.51
COCC(N)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005892	0	34	-1.0	-53.72	301.70	-2.66	-56.38
N#CC1(CS(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CC3)CCC1	REAL250005005893	0	39	0.0	-65.75	325.39	1.72	-64.03
N#CC1(CS(=O)(=O)[N-]C(=O)C(N)CC(F)F)CCC1	REAL250005005894	0	33	-1.0	-53.98	299.57	-0.74	-54.72
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005895	0	40	0.0	-75.52	318.79	0.49	-75.03
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]C3)CCC1	REAL250005005896	0	39	0.0	-65.89	327.40	1.92	-63.97
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C[NH2+]C1	REAL250005005897	0	35	0.0	-62.63	297.08	0.29	-62.34
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005898	0	35	0.0	-75.03	300.90	-1.28	-76.31