CC1=NC(S(=O)(=O)CC2=CC=C(F)C=C2Cl)=NN1	REAL250005014440	0	27	0.0	-15.44	269.52	3.13	-12.31
CC1=NC(S(=O)(=O)CC(=O)NC(C)C(C)C)=NN1	REAL250005014441	0	36	0.0	-22.64	307.04	0.28	-22.36
CC1=NC(S(=O)(=O)CC2=CC=CC=C2Cl)=NN1	REAL250005014442	0	27	0.0	-16.21	263.17	3.06	-13.15
COC1=CC=CC(CS(=O)(=O)C2=NNC(C)=N2)=C1	REAL250005014443	0	31	0.0	-17.81	279.19	1.91	-15.90
CC1=NC(S(=O)(=O)CC2=CC=CC(Cl)=C2)=NN1	REAL250005014444	0	27	0.0	-16.44	266.42	3.12	-13.32
CC1=NC(S(=O)(=O)CC2=C(F)C=CC=C2Cl)=NN1	REAL250005014445	0	27	0.0	-16.68	268.57	3.07	-13.61
CC1=NC(S(=O)(=O)CC(=O)N2CCOCC2)=NN1	REAL250005014446	0	32	0.0	-23.53	278.04	-1.27	-24.80
CC1=NC(S(=O)(=O)C(C)C(=O)NCC(C)C)=NN1	REAL250005014447	0	36	0.0	-21.03	307.61	0.42	-20.61
CC1=NC(S(=O)(=O)C(C)C(=O)NCC(C)C)=N[N-]1	REAL250005014447	1	35	-1.0	-48.43	304.19	0.29	-48.14
CC1=NC(S(=O)(=O)C(C)C(=O)NC(C)(C)C)=NN1	REAL250005014448	0	36	0.0	-21.41	301.72	-0.10	-21.51
CC1=NC(S(=O)(=O)C(C)C(=O)NC(C)(C)C)=N[N-]1	REAL250005014448	1	35	-1.0	-49.32	297.64	0.00	-49.32
CC1=NC(S(=O)(=O)CCC(=O)NC2=CC=CC=C2)=NN1	REAL250005014449	0	34	0.0	-19.89	304.70	1.67	-18.22
CC1=NC(S(=O)(=O)CC2=NOC(C(C)(C)C)=N2)=NN1	REAL250005014450	0	34	0.0	-18.06	303.12	-0.09	-18.15
CC1=NC(S(=O)(=O)CC2=NOC(C(C)(C)C)=N2)=N[N-]1	REAL250005014450	1	33	-1.0	-47.01	299.70	-0.22	-47.23
CC1=NC(S(=O)(=O)CC2=CC(=O)N(C)C(=O)N2C)=NN1	REAL250005014451	0	33	0.0	-21.58	287.89	0.72	-20.86
CC1=NC(S(=O)(=O)CC2=NC(C3=CC=CO3)=NO2)=NN1	REAL250005014452	0	29	0.0	-21.45	282.06	-0.74	-22.19
CC1=NC(S(=O)(=O)CC2=NC(C3=CC=CO3)=NO2)=N[N-]1	REAL250005014452	1	28	-1.0	-46.93	278.65	-0.88	-47.81
CC1=NC(S(=O)(=O)CC2=CC=C(Cl)C=C2)=NN1	REAL250005014453	0	27	0.0	-16.08	266.42	3.13	-12.95
CC1=NC(S(=O)(=O)CC2=CC(C)=CC=C2C)=NN1	REAL250005014454	0	33	0.0	-15.76	286.90	3.86	-11.90
CC1=NC(S(=O)(=O)CC(=O)NCC2=CC=CO2)=NN1	REAL250005014455	0	31	0.0	-22.81	289.86	-0.89	-23.70
CCOC1=CC=CC=C1CS(=O)(=O)C1=NNC(C)=N1	REAL250005014456	0	34	0.0	-17.54	299.71	2.91	-14.63
CC1=NC(S(=O)(=O)CC2=CC=CC=C2C)=NN1	REAL250005014457	0	30	0.0	-15.76	265.36	3.20	-12.56
CC1=NC(S(=O)(=O)CC2=CC=CC(F)=C2)=NN1	REAL250005014458	0	27	0.0	-16.98	256.10	2.68	-14.30
CC1=NC(S(=O)(=O)CC(=O)N2CCCCC2)=NN1	REAL250005014459	0	34	0.0	-22.74	286.92	1.19	-21.55
CCCCNC(=O)CS(=O)(=O)C1=NNC(C)=N1	REAL250005014460	0	33	0.0	-22.56	292.20	-0.49	-23.05
CC1=NC(S(=O)(=O)CC(=O)NCC(C)C)=NN1	REAL250005014461	0	33	0.0	-22.40	289.58	-0.52	-22.92
CC1=NC(S(=O)(=O)CC(=O)N(C(C)C)C(C)C)=NN1	REAL250005014462	0	39	0.0	-21.76	312.89	1.79	-19.97
CC1=CC(NC(=O)C(C)S(=O)(=O)C2=NNC(C)=N2)=NO1	REAL250005014463	0	33	0.0	-21.17	298.04	0.68	-20.49
CC1=CC(NC(=O)C(C)S(=O)(=O)C2=N[N-]C(C)=N2)=NO1	REAL250005014463	1	32	-1.0	-47.31	293.96	0.80	-46.51
CC1=CC(NC(=O)CS(=O)(=O)C2=NNC(C)=N2)=NO1	REAL250005014464	0	30	0.0	-22.80	279.36	0.05	-22.75
COC1=CC=CC=C1CS(=O)(=O)C1=NNC(C)=N1	REAL250005014465	0	31	0.0	-17.64	277.86	1.98	-15.66
CC1=NC(S(=O)(=O)CC2=CC(C)=CC=C2)=NN1	REAL250005014466	0	30	0.0	-16.21	271.09	3.28	-12.93
CC1=NC(S(=O)(=O)CC(=O)N2CCCC2)=NN1	REAL250005014467	0	31	0.0	-23.07	273.29	0.40	-22.67
CC1=NC(S(=O)(=O)CC2=C(C)ON=C2C)=NN1	REAL250005014468	0	29	0.0	-17.86	267.41	1.46	-16.40
CCC(C)(C)NC(=O)C(C)S(=O)(=O)C1=NNC(C)=N1	REAL250005014469	0	39	0.0	-20.93	315.28	0.64	-20.29
CCC(C)(C)NC(=O)C(C)S(=O)(=O)C1=N[N-]C(C)=N1	REAL250005014469	1	38	-1.0	-48.99	311.86	0.51	-48.48
CCN(CC)C(=O)C(C)S(=O)(=O)C1=NNC(C)=N1	REAL250005014470	0	36	0.0	-21.50	302.19	1.84	-19.66
CCN(CC)C(=O)C(C)S(=O)(=O)C1=N[N-]C(C)=N1	REAL250005014470	1	35	-1.0	-50.12	295.63	1.30	-48.82
CC1=NC(S(=O)(=O)CCCOC2=CC=C(F)C=C2)=NN1	REAL250005014471	0	34	0.0	-18.40	307.57	3.05	-15.35
CCCC(C)NC(=O)C(C)S(=O)(=O)C1=NNC(C)=N1	REAL250005014472	0	39	0.0	-21.34	329.99	1.45	-19.89
CCCC(C)NC(=O)C(C)S(=O)(=O)C1=N[N-]C(C)=N1	REAL250005014472	1	38	-1.0	-49.53	327.19	1.02	-48.51
CC1=NC(S(=O)(=O)CC2=CSC(C(C)C)=N2)=NN1	REAL250005014473	0	32	0.0	-17.80	297.47	1.61	-16.19
CC1=NC(S(=O)(=O)CC2=CC=CC(C(N)=O)=C2)=NN1	REAL250005014474	0	31	0.0	-23.97	284.23	-0.63	-24.60
CC1=NC(S(=O)(=O)CC(=O)N2CCCC(C)C2)=NN1	REAL250005014475	0	37	0.0	-22.77	307.76	1.76	-21.01
CC1=NC(S(=O)(=O)CC(=O)N2CCC(C)CC2)=NN1	REAL250005014476	0	37	0.0	-22.56	307.72	1.78	-20.78
CC1=NC(S(=O)(=O)CCCC(=O)N(C)C)=NN1	REAL250005014477	0	33	0.0	-23.93	288.25	0.66	-23.27
CC1=NC(S(=O)(=O)CCOC2=CC=CC=C2)=NN1	REAL250005014478	0	31	0.0	-15.57	279.65	2.19	-13.38
CC1=NC(S(=O)(=O)CC2=NC(C3CC3)=NO2)=NN1	REAL250005014479	0	29	0.0	-18.59	272.65	-0.29	-18.88
CC1=NC(S(=O)(=O)CC2=NC(C3CC3)=NO2)=N[N-]1	REAL250005014479	1	28	-1.0	-43.89	269.23	-0.43	-44.32
CC1=NC(S(=O)(=O)CC2=CC=C(C(C)(C)C)C=C2)=NN1	REAL250005014480	0	39	0.0	-15.80	325.88	4.94	-10.86
CCCN(CCC)C(=O)CS(=O)(=O)C1=NNC(C)=N1	REAL250005014481	0	39	0.0	-22.14	330.26	2.56	-19.58
CC1=NC(S(=O)(=O)C(C)C(=O)NC2CC2)=NN1	REAL250005014482	0	31	0.0	-21.68	277.99	-0.53	-22.21
CC1=NC(S(=O)(=O)C(C)C(=O)NC2CC2)=N[N-]1	REAL250005014482	1	30	-1.0	-49.15	273.91	-0.37	-49.52
CC1=NC(S(=O)(=O)CC(=O)N2CCCCCC2)=NN1	REAL250005014483	0	37	0.0	-22.49	300.58	2.11	-20.38
CC1=NC(S(=O)(=O)CC(=O)N2CCNC(=O)C2)=NN1	REAL250005014484	0	32	0.0	-25.35	284.27	-2.76	-28.11
CCCCCNC(=O)CS(=O)(=O)C1=NNC(C)=N1	REAL250005014485	0	36	0.0	-22.64	313.70	0.29	-22.35
CC1=NC(S(=O)(=O)CC(=O)NCC2CCCO2)=NN1	REAL250005014486	0	35	0.0	-22.56	306.26	-1.73	-24.29
CCCCCCNC(=O)CS(=O)(=O)C1=NNC(C)=N1	REAL250005014487	0	39	0.0	-22.61	335.20	1.07	-21.54
CCCCC1=NOC(CS(=O)(=O)C2=NNC(C)=N2)=N1	REAL250005014488	0	34	0.0	-17.91	305.74	0.35	-17.56
CCCCC1=NOC(CS(=O)(=O)C2=N[N-]C(C)=N2)=N1	REAL250005014488	1	33	-1.0	-43.17	302.32	0.22	-42.95
CC1=NC(S(=O)(=O)CC2=NC(C(C)C)=NO2)=NN1	REAL250005014489	0	31	0.0	-18.04	283.56	-0.74	-18.78
CC1=NC(S(=O)(=O)CC2=NC(C(C)C)=NO2)=N[N-]1	REAL250005014489	1	30	-1.0	-43.29	280.14	-0.87	-44.16
COCCCNC(=O)CS(=O)(=O)C1=NNC(C)=N1	REAL250005014490	0	34	0.0	-23.18	304.38	-2.20	-25.38
CCC(C)NC(=O)CS(=O)(=O)C1=NNC(C)=N1	REAL250005014491	0	33	0.0	-22.68	290.46	-0.26	-22.94
CCN(CC)C(=O)CS(=O)(=O)C1=NNC(C)=N1	REAL250005014492	0	33	0.0	-22.63	287.27	1.04	-21.59
CC1=NC(S(=O)(=O)CC(=O)N2CCCCC2C)=NN1	REAL250005014493	0	37	0.0	-21.89	301.45	1.79	-20.10
CCC1=NOC(CS(=O)(=O)C2=NNC(C)=N2)=N1	REAL250005014494	0	28	0.0	-18.14	262.74	-1.20	-19.34
CCC1=NOC(CS(=O)(=O)C2=N[N-]C(C)=N2)=N1	REAL250005014494	1	27	-1.0	-43.17	259.32	-1.33	-44.50
CCCC1=NOC(CS(=O)(=O)C2=NNC(C)=N2)=N1	REAL250005014495	0	31	0.0	-17.83	284.24	-0.43	-18.26
CCCC1=NOC(CS(=O)(=O)C2=N[N-]C(C)=N2)=N1	REAL250005014495	1	30	-1.0	-42.80	280.82	-0.56	-43.36
CC1=NC(S(=O)(=O)CC(=O)NCC2CC2)=NN1	REAL250005014496	0	31	0.0	-22.49	280.74	-0.47	-22.96
CC1=NOC(C(C)S(=O)(=O)C2=NNC(C)=N2)=N1	REAL250005014497	0	28	0.0	-16.55	259.99	-1.33	-17.88
CC1=NOC(C(C)S(=O)(=O)C2=N[N-]C(C)=N2)=N1	REAL250005014497	1	27	-1.0	-41.80	256.05	-1.53	-43.33
CC1=NC(S(=O)(=O)C(C)C(=O)NC2CCCC2)=NN1	REAL250005014498	0	37	0.0	-21.63	311.89	0.77	-20.86
CC1=NC(S(=O)(=O)C(C)C(=O)NC2CCCC2)=N[N-]1	REAL250005014498	1	36	-1.0	-49.51	308.49	0.64	-48.87
CC1=NC(S(=O)(=O)C(C)C(=O)N2CCCCC2)=NN1	REAL250005014499	0	37	0.0	-21.51	303.07	1.99	-19.52
CC1=NC(S(=O)(=O)C(C)C(=O)N2CCCCC2)=N[N-]1	REAL250005014499	1	36	-1.0	-49.33	299.07	1.51	-47.82
CCC(CC)NC(=O)C(C)S(=O)(=O)C1=NNC(C)=N1	REAL250005014500	0	39	0.0	-21.12	322.34	1.23	-19.89
CCC(CC)NC(=O)C(C)S(=O)(=O)C1=N[N-]C(C)=N1	REAL250005014500	1	38	-1.0	-49.35	318.92	1.10	-48.25
COCCCNC(=O)C(C)S(=O)(=O)C1=NNC(C)=N1	REAL250005014501	0	37	0.0	-21.86	322.40	-1.26	-23.12
COCCCNC(=O)C(C)S(=O)(=O)C1=N[N-]C(C)=N1	REAL250005014501	1	36	-1.0	-49.11	318.99	-1.40	-50.51
CC1=NC(S(=O)(=O)C(C)C(=O)NCCC(C)C)=NN1	REAL250005014502	0	39	0.0	-21.21	327.80	0.96	-20.25
CC1=NC(S(=O)(=O)C(C)C(=O)NCCC(C)C)=N[N-]1	REAL250005014502	1	38	-1.0	-48.56	324.38	0.83	-47.73
COC1=CC=C(C)C=C1CS(=O)(=O)C1=NNC(C)=N1	REAL250005014503	0	34	0.0	-17.54	299.26	2.65	-14.89
CC1=NC(S(=O)(=O)CC2=NOC(C3=CC=CO3)=C2)=NN1	REAL250005014504	0	30	0.0	-19.34	287.42	1.79	-17.55
CC1=NC(S(=O)(=O)C(C)C(=O)NC2=CC=CC=C2)=NN1	REAL250005014505	0	34	0.0	-22.44	301.06	1.76	-20.68
CC1=NC(S(=O)(=O)C(C)C(=O)NC2=CC=CC=C2)=N[N-]1	REAL250005014505	1	33	-1.0	-49.80	297.90	1.62	-48.18
CC1=NC(S(=O)(=O)CC2=CC=C(Cl)S2)=NN1	REAL250005014506	0	24	0.0	-15.54	256.95	2.32	-13.22
CCCNC(=O)C(C)S(=O)(=O)C1=NNC(C)=N1	REAL250005014507	0	33	0.0	-21.38	288.74	-0.32	-21.70
CCCNC(=O)C(C)S(=O)(=O)C1=N[N-]C(C)=N1	REAL250005014507	1	32	-1.0	-48.76	285.31	-0.46	-49.22
CC1=NC(S(=O)(=O)CC(=O)NC2CCCC2)=NN1	REAL250005014508	0	34	0.0	-22.54	293.21	0.15	-22.39
CC1=NC(S(=O)(=O)CC2=CC=C(C(N)=O)C=C2)=NN1	REAL250005014509	0	31	0.0	-22.38	284.23	-0.61	-22.99
CC1=NC(S(=O)(=O)CC(=O)N(C)C2=CC=CC=C2)=NN1	REAL250005014510	0	34	0.0	-24.61	305.19	2.62	-21.99
CC1=NC(S(=O)(=O)CC(=O)N(C)C2=CC=CC=C2)=N[N-]1	REAL250005014510	1	33	-1.0	-51.45	301.77	2.49	-48.96
CCC(C)NC(=O)C(C)S(=O)(=O)C1=NNC(C)=N1	REAL250005014511	0	36	0.0	-21.52	308.49	0.67	-20.85
CCC(C)NC(=O)C(C)S(=O)(=O)C1=N[N-]C(C)=N1	REAL250005014511	1	35	-1.0	-49.76	305.69	0.24	-49.52
CCCCCNC(=O)C(C)S(=O)(=O)C1=NNC(C)=N1	REAL250005014512	0	39	0.0	-21.27	331.73	1.23	-20.04
CCCCCNC(=O)C(C)S(=O)(=O)C1=N[N-]C(C)=N1	REAL250005014512	1	38	-1.0	-48.55	328.31	1.09	-47.46
CCCCNC(=O)C(C)S(=O)(=O)C1=NNC(C)=N1	REAL250005014513	0	36	0.0	-21.22	310.23	0.45	-20.77
CCCCNC(=O)C(C)S(=O)(=O)C1=N[N-]C(C)=N1	REAL250005014513	1	35	-1.0	-48.54	306.81	0.31	-48.23
CC1=NC(S(=O)(=O)CCCC2=CC=CC=C2)=NN1	REAL250005014514	0	33	0.0	-16.92	292.68	4.17	-12.75
CC1=NC(S(=O)(=O)CC(=O)NC2=CC(C)=CC=C2)=NN1	REAL250005014515	0	34	0.0	-23.95	304.72	1.54	-22.41
CC1=NC(S(=O)(=O)CC(=O)NC2=CC(C)=CC=C2)=N[N-]1	REAL250005014515	1	33	-1.0	-51.49	301.28	1.41	-50.08
CC1=NC(S(=O)(=O)CC2=CC=C(C#N)C=C2)=NN1	REAL250005014516	0	28	0.0	-18.86	270.55	3.00	-15.86
CC1=NC(S(=O)(=O)CC2=CC=C(C)C=C2)=NN1	REAL250005014517	0	30	0.0	-16.19	271.09	3.29	-12.90
CC1=NC(S(=O)(=O)CC2=CC=CC3=CC=CC=C32)=NN1	REAL250005014518	0	33	0.0	-17.65	292.17	4.74	-12.91
CC1=NC(S(=O)(=O)CC(=O)NC2=CC=CC=C2C)=NN1	REAL250005014519	0	34	0.0	-23.99	300.82	1.71	-22.28
CC1=NC(S(=O)(=O)CC(=O)NC2=CC=CC=C2C)=N[N-]1	REAL250005014519	1	33	-1.0	-50.75	297.40	1.58	-49.17
CC1=NC(S(=O)(=O)CC(=O)NC2=CC=C(C)C=C2)=NN1	REAL250005014520	0	34	0.0	-24.19	304.43	1.54	-22.65
CC1=NC(S(=O)(=O)CC(=O)NC2=CC=C(C)C=C2)=N[N-]1	REAL250005014520	1	33	-1.0	-51.03	301.01	1.41	-49.62
C=C(C)CN(CC)C(=O)CS(=O)(=O)C1=NNC(C)=N1	REAL250005014521	0	37	0.0	-22.23	321.56	2.27	-19.96
CC1=NC(S(=O)(=O)CC(=O)NC2=CC=CC=C2)=NN1	REAL250005014522	0	31	0.0	-24.11	283.29	0.87	-23.24
CC1=NC(S(=O)(=O)CC(=O)NC2=CC=CC=C2)=N[N-]1	REAL250005014522	1	30	-1.0	-51.04	279.60	0.73	-50.31
CC1=NC(S(=O)(=O)CC(=O)NCC2=CC=CC=C2)=NN1	REAL250005014523	0	34	0.0	-22.08	309.11	0.98	-21.10
CC1=NC(S(=O)(=O)CC2=CC=CC=C2F)=NN1	REAL250005014524	0	27	0.0	-17.54	255.00	2.63	-14.91
CC1=NC(S(=O)(=O)CC(=O)NCC(F)(F)F)=NN1	REAL250005014525	0	27	0.0	-21.48	268.52	-1.57	-23.05
CC1=NC(S(=O)(=O)C=C([O-])C2=C(C)N(C)C(C)=C2)=NN1	REAL250005014526	0	35	-1.0	-62.73	306.48	3.24	-59.49
COC1=CC=C(CS(=O)(=O)C2=NNC(C)=N2)C=C1F	REAL250005014527	0	31	0.0	-19.40	285.42	1.99	-17.41
CC1=NC(S(=O)(=O)CC2=NC3=CC=CC=C3S2)=NN1	REAL250005014528	0	29	0.0	-19.36	281.35	2.03	-17.33
CC1=NC(S(=O)(=O)CC2=NC3=CC=CC=C3S2)=N[N-]1	REAL250005014528	1	28	-1.0	-49.37	277.93	1.89	-47.48
CC1=NC(S(=O)(=O)CC2=NC(N)=NC(N(C)C)=N2)=NN1	REAL250005014529	0	34	0.0	-20.21	306.37	3.06	-17.15
CC1=NC(S(=O)(=O)CC2=NC(N)=NC(N(C)C)=N2)=N[N-]1	REAL250005014529	1	33	-1.0	-48.91	302.95	2.93	-45.98
CC1=NC(S(=O)(=O)CC(=O)NC2=CC=CC(F)=C2)=NN1	REAL250005014530	0	31	0.0	-27.17	289.44	0.93	-26.24
CC1=NC(S(=O)(=O)CC(=O)NC2=CC=CC(F)=C2)=N[N-]1	REAL250005014530	1	30	-1.0	-53.79	286.31	0.79	-53.00
CC1=NC(S(=O)(=O)CC2=CC=C(F)C=C2)=NN1	REAL250005014531	0	27	0.0	-16.52	256.09	2.67	-13.85
CC1=NC(S(=O)(=O)C(C)C2=CC=C(F)C=C2)=NN1	REAL250005014532	0	30	0.0	-15.27	269.36	3.09	-12.18
CC1=NC(S(=O)(=O)C(C)C2=CC=C(F)C=C2)=N[N-]1	REAL250005014532	1	29	-1.0	-43.55	265.94	2.96	-40.59
COC1=CC=C(F)C=C1CS(=O)(=O)C1=NNC(C)=N1	REAL250005014533	0	31	0.0	-17.51	284.26	2.04	-15.47
CCCCN1N=NN=C1CS(=O)(=O)C1=NNC(C)=N1	REAL250005014534	0	34	0.0	-20.28	303.46	1.04	-19.24
CCCCN1N=NN=C1CS(=O)(=O)C1=N[N-]C(C)=N1	REAL250005014534	1	33	-1.0	-43.94	300.61	0.84	-43.10
CCCN1N=NN=C1CS(=O)(=O)C1=NNC(C)=N1	REAL250005014535	0	31	0.0	-20.38	281.96	0.25	-20.13
CCCN1N=NN=C1CS(=O)(=O)C1=N[N-]C(C)=N1	REAL250005014535	1	30	-1.0	-44.04	279.11	0.06	-43.98
CCC1=NC(CS(=O)(=O)C2=NNC(C)=N2)=CS1	REAL250005014536	0	29	0.0	-17.85	277.75	1.05	-16.80
CCCC1=NC(CS(=O)(=O)C2=NNC(C)=N2)=CS1	REAL250005014537	0	32	0.0	-17.68	299.25	1.83	-15.85
CC1=NC(S(=O)(=O)CC2=NC(C(C)(C)C)=NO2)=NN1	REAL250005014538	0	34	0.0	-18.06	302.98	-0.19	-18.25
CC1=NC(S(=O)(=O)CC2=NC(C(C)(C)C)=NO2)=N[N-]1	REAL250005014538	1	33	-1.0	-43.57	299.56	-0.33	-43.90
CC1=NC(S(=O)(=O)C(C)C2=NC(C(C)C)=NO2)=NN1	REAL250005014539	0	34	0.0	-16.02	301.80	-0.33	-16.35
CC1=NC(S(=O)(=O)C(C)C2=NC(C(C)C)=NO2)=N[N-]1	REAL250005014539	1	33	-1.0	-41.58	298.34	-0.46	-42.04
CC1=NC(S(=O)(=O)CC2=NN=NN2C2CC2)=NN1	REAL250005014540	0	29	0.0	-21.93	270.71	0.20	-21.73
CC1=NC(S(=O)(=O)CC2=NN=NN2C2CC2)=N[N-]1	REAL250005014540	1	28	-1.0	-45.44	267.28	0.06	-45.38
CC1=NC(S(=O)(=O)CC2=CN3C=CC=C(C)C3=N2)=NN1	REAL250005014541	0	33	0.0	-23.64	298.11	3.67	-19.97
CC1=NC(S(=O)(=O)C(C)C2=CC=CC=C2F)=NN1	REAL250005014542	0	30	0.0	-14.83	269.01	3.19	-11.64
CC1=NC(S(=O)(=O)C(C)C2=CC=CC=C2F)=N[N-]1	REAL250005014542	1	29	-1.0	-46.37	265.59	3.05	-43.32
CC1=NC(S(=O)(=O)CC2=CSC(C)=N2)=NN1	REAL250005014543	0	26	0.0	-18.13	256.27	0.29	-17.84
CC1=NC(S(=O)(=O)CCC(=O)NC2CCCC2)=NN1	REAL250005014544	0	37	0.0	-18.38	314.89	0.94	-17.44
CC1=NC(S(=O)(=O)CCOCCC(C)C)=NN1	REAL250005014545	0	36	0.0	-14.13	305.86	1.71	-12.42
CC1=NC(S(=O)(=O)CC(=O)N(C)C2CC2)=NN1	REAL250005014546	0	31	0.0	-23.51	273.58	0.57	-22.94
CC1=NC(S(=O)(=O)CCCN2CCCC2=O)=NN1	REAL250005014547	0	34	0.0	-22.93	297.33	1.45	-21.48
CC1=NC(S(=O)(=O)CCCN2C(=O)CNC2=O)=NN1	REAL250005014548	0	32	0.0	-23.68	292.68	-1.68	-25.36
CC1=NC(S(=O)(=O)CC2=NOC(C3CC3)=N2)=NN1	REAL250005014549	0	29	0.0	-18.67	272.88	-0.40	-19.07
CC1=NC(S(=O)(=O)CC2=NOC(C3CC3)=N2)=N[N-]1	REAL250005014549	1	28	-1.0	-47.45	269.45	-0.53	-47.98
CCCC1=NC(CS(=O)(=O)C2=NNC(C)=N2)=NO1	REAL250005014550	0	31	0.0	-18.45	284.24	-0.42	-18.87
CCCC1=NC(CS(=O)(=O)C2=N[N-]C(C)=N2)=NO1	REAL250005014550	1	30	-1.0	-47.31	280.82	-0.55	-47.86
CC1=NC(S(=O)(=O)CCCOCC(F)(F)F)=NN1	REAL250005014551	0	30	0.0	-19.47	286.37	0.87	-18.60
CC1=NC(S(=O)(=O)CC2=NOC(C(C)C)=N2)=NN1	REAL250005014552	0	31	0.0	-18.20	283.56	-0.59	-18.79
CC1=NC(S(=O)(=O)CC2=NOC(C(C)C)=N2)=N[N-]1	REAL250005014552	1	30	-1.0	-46.95	280.14	-0.73	-47.68
CCCCC1=NC(CS(=O)(=O)C2=NNC(C)=N2)=NO1	REAL250005014553	0	34	0.0	-18.59	305.74	0.37	-18.22
CCCCC1=NC(CS(=O)(=O)C2=N[N-]C(C)=N2)=NO1	REAL250005014553	1	33	-1.0	-47.45	302.32	0.23	-47.22
CCC1=NC(CS(=O)(=O)C2=NNC(C)=N2)=NO1	REAL250005014554	0	28	0.0	-18.96	262.74	-1.19	-20.15
CCC1=NC(CS(=O)(=O)C2=N[N-]C(C)=N2)=NO1	REAL250005014554	1	27	-1.0	-47.82	259.32	-1.32	-49.14
CCCC1=CC=C(CS(=O)(=O)C2=NNC(C)=N2)C=C1	REAL250005014555	0	36	0.0	-15.88	314.07	4.83	-11.05
CC1=NC(S(=O)(=O)CC2=NC(CCC(C)C)=NO2)=NN1	REAL250005014556	0	37	0.0	-17.77	323.31	0.87	-16.90
CC1=NC(S(=O)(=O)CC2=NC(CCC(C)C)=NO2)=N[N-]1	REAL250005014556	1	36	-1.0	-43.02	319.88	0.73	-42.29
CC1=NC(S(=O)(=O)CCC2=CC=CC=C2Cl)=NN1	REAL250005014557	0	30	0.0	-15.73	283.76	3.76	-11.97
CC1=NC(S(=O)(=O)C(C)C2=NN=C(C)O2)=NN1	REAL250005014558	0	28	0.0	-20.48	260.41	-3.94	-24.42
CC1=NC(S(=O)(=O)C(C)C2=NN=C(C)O2)=N[N-]1	REAL250005014558	1	27	-1.0	-46.89	256.96	-4.08	-50.97
CC1=NC(S(=O)(=O)CC2=CC=C(Cl)N=C2)=NN1	REAL250005014559	0	26	0.0	-18.42	261.40	1.25	-17.17
CC(=O)NC1=CC=CC(CS(=O)(=O)C2=NNC(C)=N2)=C1	REAL250005014560	0	34	0.0	-21.33	305.50	1.51	-19.82
CC1=NC(S(=O)(=O)CC2=CC=C(CC(C)C)C=C2)=NN1	REAL250005014561	0	39	0.0	-15.71	330.83	5.30	-10.41
CC1=NC(S(=O)(=O)CCC(=O)NC2=CC=CC=C2)=NN1	REAL250005014562	0	34	0.0	-19.89	304.70	1.67	-18.22
CC1=NC(S(=O)(=O)CC2=CC=CC3=C2OCCO3)=NN1	REAL250005014563	0	33	0.0	-18.96	292.77	1.81	-17.15
CC1=NC(S(=O)(=O)CC(=O)NC2CCOCC2)=NN1	REAL250005014564	0	35	0.0	-23.21	302.40	-1.73	-24.94
CC1=NC(S(=O)(=O)CC2=C(C)C=C(C)C=C2C)=NN1	REAL250005014565	0	36	0.0	-15.36	302.46	4.44	-10.92
CC1=NC(S(=O)(=O)CCCS(N)(=O)=O)=NN1	REAL250005014566	0	28	0.0	-28.09	268.00	-4.62	-32.71
CC1=NC(S(=O)(=O)CCCS(=O)(=O)N(C)C)=NN1	REAL250005014567	0	34	0.0	-24.80	308.34	-1.51	-26.31
CC1=NC(S(=O)(=O)CC2=C(Cl)N(C)N=C2C)=NN1	REAL250005014568	0	30	0.0	-17.12	287.84	1.24	-15.88
CC1=NC(S(=O)(=O)CCCS(C)(=O)=O)=NN1	REAL250005014569	0	29	0.0	-28.31	274.91	-2.08	-30.39
CC1=NC(S(=O)(=O)CC2=C(Cl)SN=N2)=NN1	REAL250005014570	0	22	0.0	-16.25	244.57	-0.45	-16.70
CC1=NC(S(=O)(=O)CCS(C)(=O)=O)=NN1	REAL250005014571	0	26	0.0	-23.89	253.41	-2.86	-26.75
CC1=CN(CCCCCS(=O)(=O)C2=NNC(C)=N2)N=C1	REAL250005014572	0	39	0.0	-21.15	338.54	3.60	-17.55
CC1=NC(S(=O)(=O)CC2=CC(C)=CC(C)=C2)=NN1	REAL250005014573	0	33	0.0	-16.17	292.50	3.93	-12.24
CC1=NC(S(=O)(=O)CCCCC(=O)N(C)C)=NN1	REAL250005014574	0	36	0.0	-21.07	310.15	1.44	-19.63
COCCC1=NOC(CS(=O)(=O)C2=NNC(C)=N2)=N1	REAL250005014575	0	32	0.0	-18.09	296.42	-2.13	-20.22
COCCC1=NOC(CS(=O)(=O)C2=N[N-]C(C)=N2)=N1	REAL250005014575	1	31	-1.0	-42.91	292.99	-2.26	-45.17
CC1=NC(S(=O)(=O)CC2=NC=C(Cl)N2C)=NN1	REAL250005014576	0	27	0.0	-18.05	265.26	1.34	-16.71
CC1=NC(S(=O)(=O)CC2=NC=C(Cl)N2C)=N[N-]1	REAL250005014576	1	26	-1.0	-44.63	261.83	1.21	-43.42
CC1=NOC(NC(=O)C(C)S(=O)(=O)C2=NNC(C)=N2)=C1	REAL250005014577	0	33	0.0	-28.35	300.76	0.15	-28.20
CC1=NOC([N-]C(=O)C(C)S(=O)(=O)C2=NNC(C)=N2)=C1	REAL250005014577	1	32	-1.0	-53.62	296.82	-1.44	-55.06
CC1=NC(S(=O)(=O)CC2=CC=CC(C#N)=C2)=NN1	REAL250005014578	0	28	0.0	-19.55	270.54	2.99	-16.56
CC1=NC(S(=O)(=O)CC(=O)NCC2CCC2)=NN1	REAL250005014579	0	34	0.0	-22.41	297.44	0.03	-22.38
CNC(=O)C1=CC=C(CS(=O)(=O)C2=NNC(C)=N2)C=C1	REAL250005014580	0	34	0.0	-22.52	306.16	0.88	-21.64
CCCCNC(=O)CCS(=O)(=O)C1=NNC(C)=N1	REAL250005014581	0	36	0.0	-18.51	313.87	0.31	-18.20
CCC1=NN=C(C(C)S(=O)(=O)C2=NNC(C)=N2)O1	REAL250005014582	0	31	0.0	-19.59	281.15	-3.19	-22.78
CCC1=NN=C(C(C)S(=O)(=O)C2=N[N-]C(C)=N2)O1	REAL250005014582	1	30	-1.0	-46.24	277.72	-3.34	-49.58
CC1=NC(S(=O)(=O)CC2=NOC3=C2CCCC3)=NN1	REAL250005014583	0	33	0.0	-18.43	288.04	2.61	-15.82
CCC(C1=CC=CC=C1)S(=O)(=O)C1=NNC(C)=N1	REAL250005014584	0	33	0.0	-15.03	283.30	3.75	-11.28
CCC(C1=CC=CC=C1)S(=O)(=O)C1=N[N-]C(C)=N1	REAL250005014584	1	32	-1.0	-46.29	280.70	3.58	-42.71
CC1=NC(S(=O)(=O)CC2=CC=C3CCCC3=C2)=NN1	REAL250005014585	0	34	0.0	-16.51	295.20	4.52	-11.99
CC1=NC(S(=O)(=O)CC2=NN(C(C)C)C=C2)=NN1	REAL250005014586	0	33	0.0	-19.93	292.77	1.66	-18.27
CNC(=O)C1=CC=CC(CS(=O)(=O)C2=NNC(C)=N2)=C1	REAL250005014587	0	34	0.0	-24.12	306.16	0.87	-23.25
CC1=NC(S(=O)(=O)CC2=C(C)C=CC=C2C)=NN1	REAL250005014588	0	33	0.0	-15.39	279.82	3.82	-11.57
CC1=NC(S(=O)(=O)C(C)C2=CC=CC=C2)=NN1	REAL250005014589	0	30	0.0	-15.47	263.67	3.05	-12.42
CC1=NC(S(=O)(=O)C(C)C2=CC=CC=C2)=N[N-]1	REAL250005014589	1	29	-1.0	-45.90	259.53	2.89	-43.01
CC1=NC(S(=O)(=O)C(C)C2=CC=C(F)C(F)=C2)=NN1	REAL250005014590	0	30	0.0	-15.51	276.38	3.19	-12.32
CC1=NC(S(=O)(=O)C(C)C2=CC=C(F)C(F)=C2)=N[N-]1	REAL250005014590	1	29	-1.0	-42.06	272.95	3.05	-39.01
CC1=NC(S(=O)(=O)CCC2=CC=C(C)C=C2)=NN1	REAL250005014591	0	33	0.0	-15.50	292.59	4.07	-11.43
CC1=NC(S(=O)(=O)CCCC2=CC=C(Cl)C=C2)=NN1	REAL250005014592	0	33	0.0	-17.70	309.41	4.69	-13.01
CCC(C1=CC=C(F)C=C1)S(=O)(=O)C1=NNC(C)=N1	REAL250005014593	0	33	0.0	-14.99	290.17	3.79	-11.20
CCC(C1=CC=C(F)C=C1)S(=O)(=O)C1=N[N-]C(C)=N1	REAL250005014593	1	32	-1.0	-44.05	286.99	3.64	-40.41
CCC1=NOC(C(C)S(=O)(=O)C2=NNC(C)=N2)=N1	REAL250005014594	0	31	0.0	-16.15	280.97	-0.79	-16.94
CCC1=NOC(C(C)S(=O)(=O)C2=N[N-]C(C)=N2)=N1	REAL250005014594	1	30	-1.0	-41.52	277.54	-0.92	-42.44
CC1=NC(S(=O)(=O)CCN2CCCC2=O)=NN1	REAL250005014595	0	31	0.0	-21.43	275.83	0.66	-20.77
CC1=NC(S(=O)(=O)CC2=CC=C(F)C(F)=C2)=NN1	REAL250005014596	0	27	0.0	-18.04	262.39	2.72	-15.32
CC1=NC(S(=O)(=O)CC2=CC=CC(Cl)=N2)=NN1	REAL250005014597	0	26	0.0	-19.64	261.55	1.19	-18.45
CC1=NC(S(=O)(=O)CC2=NN=C(C3CC3)O2)=NN1	REAL250005014598	0	29	0.0	-20.16	273.19	-2.83	-22.99
CC1=NC(S(=O)(=O)CC2=NN=C(C3CC3)O2)=N[N-]1	REAL250005014598	1	28	-1.0	-46.37	269.76	-2.96	-49.33
CC1=NC(S(=O)(=O)CCOC2CCCCCC2)=NN1	REAL250005014599	0	40	0.0	-13.97	318.49	2.72	-11.25
CCC1=CN=C(CS(=O)(=O)C2=NNC(C)=N2)O1	REAL250005014600	0	29	0.0	-18.83	268.58	-1.09	-19.92
CCC1=CN=C(CS(=O)(=O)C2=N[N-]C(C)=N2)O1	REAL250005014600	1	28	-1.0	-47.28	265.16	-1.22	-48.50
CC1=NC(S(=O)(=O)CC2=C(C)N=C(C)S2)=NN1	REAL250005014601	0	29	0.0	-17.02	275.16	1.04	-15.98
CC1=NC(S(=O)(=O)C(C)C2=CC(C)=CC=C2)=NN1	REAL250005014602	0	33	0.0	-15.11	284.37	3.69	-11.42
CC1=NC(S(=O)(=O)C(C)C2=CC(C)=CC=C2)=N[N-]1	REAL250005014602	1	32	-1.0	-46.02	281.65	3.60	-42.42
CC1=NC(S(=O)(=O)CCCC2CCCC2)=NN1	REAL250005014603	0	36	0.0	-15.00	296.98	3.76	-11.24
CC1=NC(S(=O)(=O)CCC2CCCCC2)=NN1	REAL250005014604	0	36	0.0	-14.74	291.97	3.56	-11.18
COCC1=NC(CS(=O)(=O)C2=NNC(C)=N2)=CS1	REAL250005014605	0	30	0.0	-19.15	289.93	-0.67	-19.82
CC1=NC(S(=O)(=O)CCCC(C)(C)C#N)=NN1	REAL250005014606	0	33	0.0	-19.50	287.27	2.45	-17.05
CC1=NC(S(=O)(=O)C(C)C(=O)N(C)C(C)C)=NN1	REAL250005014607	0	36	0.0	-21.90	298.50	1.41	-20.49
CC1=NC(S(=O)(=O)C(C)C(=O)N(C)C(C)C)=N[N-]1	REAL250005014607	1	35	-1.0	-49.78	295.09	1.28	-48.50
COC(C)C1=NOC(CS(=O)(=O)C2=NNC(C)=N2)=N1	REAL250005014608	0	32	0.0	-19.46	295.18	-2.29	-21.75
COC(C)C1=NOC(CS(=O)(=O)C2=N[N-]C(C)=N2)=N1	REAL250005014608	1	31	-1.0	-44.74	291.76	-2.42	-47.16
CC1=NC(S(=O)(=O)C(C)C2=NC=C(C(C)(C)C)O2)=NN1	REAL250005014609	0	38	0.0	-17.68	325.70	0.54	-17.14
CC1=NC(S(=O)(=O)C(C)C2=NC=C(C(C)(C)C)O2)=N[N-]1	REAL250005014609	1	37	-1.0	-46.38	322.27	0.41	-45.97
CC1=NC(S(=O)(=O)CCC2=C(C)N=CS2)=NN1	REAL250005014610	0	29	0.0	-16.60	275.16	1.13	-15.47
CC1=NC(S(=O)(=O)CC2=CC=C(F)C=C2F)=NN1	REAL250005014611	0	27	0.0	-16.70	261.41	2.70	-14.00
CC1=NC(S(=O)(=O)CC2CC3=CC=CC=C3O2)=NN1	REAL250005014612	0	32	0.0	-19.95	284.50	2.67	-17.28
CC1=NC(S(=O)(=O)CC2=NN(C3CCCC3)C=C2)=NN1	REAL250005014613	0	37	0.0	-19.29	315.48	2.93	-16.36
CC1=CSC(CS(=O)(=O)C2=NNC(C)=N2)=N1	REAL250005014614	0	26	0.0	-17.41	256.27	0.31	-17.10
CC1=CSC(CS(=O)(=O)C2=N[N-]C(C)=N2)=N1	REAL250005014614	1	25	-1.0	-46.95	252.85	0.17	-46.78
CC1=NC(S(=O)(=O)CC2=NC(C)=C(C)S2)=NN1	REAL250005014615	0	29	0.0	-17.85	275.17	1.02	-16.83
CC1=NC(S(=O)(=O)CC2=NC(C)=C(C)S2)=N[N-]1	REAL250005014615	1	28	-1.0	-47.79	271.74	0.89	-46.90
CC1=NC(S(=O)(=O)CC2=CC=CC([N+](=O)[O-])=C2)=NN1	REAL250005014616	0	29	0.0	-21.28	277.90	3.28	-18.00
CC1=NC(S(=O)(=O)CCCCS(C)(=O)=O)=NN1	REAL250005014617	0	32	0.0	-25.77	296.41	-1.30	-27.07
CC1=NC(S(=O)(=O)CC(C)CS(C)(=O)=O)=NN1	REAL250005014618	0	32	0.0	-27.23	285.06	-1.22	-28.45
CC1=NC(S(=O)(=O)CC2=NC=C(C(C)C)O2)=NN1	REAL250005014619	0	32	0.0	-18.73	289.37	-0.44	-19.17
CC1=NC(S(=O)(=O)CC2=NC=C(C(C)C)O2)=N[N-]1	REAL250005014619	1	31	-1.0	-47.45	285.95	-0.58	-48.03
CCC1=NOC(C)=C1CS(=O)(=O)C1=NNC(C)=N1	REAL250005014620	0	32	0.0	-17.20	281.07	2.29	-14.91
CC1=NC(S(=O)(=O)CC(=O)NCCC(C)(C)C)=NN1	REAL250005014621	0	39	0.0	-22.51	325.94	0.39	-22.12
CC1=CC(CS(=O)(=O)C2=NNC(C)=N2)=NN1C	REAL250005014622	0	30	0.0	-20.55	272.05	0.74	-19.81
CC1=NC(S(=O)(=O)CC2=CC3=CC=CC=C3O2)=NN1	REAL250005014623	0	30	0.0	-19.47	277.57	3.11	-16.36
CC1=NC(S(=O)(=O)CC2=CC3=CC=CC=C3O2)=N[N-]1	REAL250005014623	1	29	-1.0	-48.72	274.14	2.97	-45.75
CC1=NC(S(=O)(=O)CCNC(=O)C2CCCC2)=NN1	REAL250005014624	0	37	0.0	-21.46	315.24	0.63	-20.83
CC1=NC(S(=O)(=O)CC2=CN=C(Cl)S2)=NN1	REAL250005014625	0	23	0.0	-16.44	251.52	0.34	-16.10
CC1=NC(S(=O)(=O)CCC2CC(C)CC(C)C2)=NN1	REAL250005014626	0	42	0.0	-14.68	326.60	4.53	-10.15
CC1=NC(S(=O)(=O)CCCS(=O)(=O)C(C)C)=NN1	REAL250005014627	0	35	0.0	-27.21	313.44	-0.60	-27.81
CC1=NC(S(=O)(=O)C(C)C2=CC=CC(Cl)=C2)=NN1	REAL250005014628	0	30	0.0	-14.44	279.69	3.54	-10.90
CC1=NC(S(=O)(=O)C(C)C2=CC=CC(Cl)=C2)=N[N-]1	REAL250005014628	1	29	-1.0	-43.78	276.26	3.40	-40.38
CC1=NC(S(=O)(=O)CCCOC(=O)NC(N)=O)=NN1	REAL250005014629	0	32	0.0	-27.61	296.89	-3.42	-31.03
CCC(CC)N1C=CC(CS(=O)(=O)C2=NNC(C)=N2)=N1	REAL250005014630	0	39	0.0	-19.67	329.89	3.01	-16.66
CC1=NC(S(=O)(=O)CC2=CC=NC(C#N)=C2)=NN1	REAL250005014631	0	27	0.0	-20.85	265.55	1.14	-19.71
CC1=NC(S(=O)(=O)C2CCC3=C(Cl)C=CC=C32)=NN1	REAL250005014632	0	31	0.0	-15.25	286.99	4.17	-11.08
CC1=NC(S(=O)(=O)C2CCC3=C(Cl)C=CC=C32)=N[N-]1	REAL250005014632	1	30	-1.0	-44.48	283.50	4.04	-40.44
CC1=NC(S(=O)(=O)CC2=NC(C3CCCC3)=NO2)=NN1	REAL250005014633	0	35	0.0	-17.92	306.62	0.47	-17.45
CC1=NC(S(=O)(=O)CC2=NC(C3CCCC3)=NO2)=N[N-]1	REAL250005014633	1	34	-1.0	-43.37	303.20	0.34	-43.03
CC1=NC(S(=O)(=O)CC2=C(C)SC(C)=N2)=NN1	REAL250005014634	0	29	0.0	-17.85	275.16	1.00	-16.85
COC1=CC=CC=C1CCCS(=O)(=O)C1=NNC(C)=N1	REAL250005014635	0	37	0.0	-17.74	321.01	3.53	-14.21
COCC1=NC(CS(=O)(=O)C2=NNC(C)=N2)=NO1	REAL250005014636	0	29	0.0	-20.47	274.92	-2.90	-23.37
COCC1=NC(CS(=O)(=O)C2=N[N-]C(C)=N2)=NO1	REAL250005014636	1	28	-1.0	-49.20	271.50	-3.04	-52.24
CC1=NC(S(=O)(=O)CC2=NN=C(C)S2)=NN1	REAL250005014637	0	25	0.0	-19.82	250.88	-0.62	-20.44
CC1=NC(S(=O)(=O)CC2=NN=C(C)S2)=N[N-]1	REAL250005014637	1	24	-1.0	-46.98	247.45	-0.75	-47.73
CC1=NC(S(=O)(=O)CC2=CC=C(CF)C=C2)=NN1	REAL250005014638	0	30	0.0	-17.89	277.67	3.43	-14.46
CC1=NC(S(=O)(=O)CC(=O)NC2=C(C)NN=C2C)=NN1	REAL250005014639	0	34	0.0	-27.34	311.09	-1.52	-28.86
CC1=NC(S(=O)(=O)CC(=O)NC2=C(C)NN=C2C)=N[N-]1	REAL250005014639	1	33	-1.0	-53.24	307.66	-1.65	-54.89
CC1=NC(S(=O)(=O)CC2=NN=C(C)N2C)=NN1	REAL250005014640	0	29	0.0	-24.02	265.08	1.43	-22.59
CC1=NC(S(=O)(=O)CC2=NN=C(C)N2C)=N[N-]1	REAL250005014640	1	28	-1.0	-51.18	261.67	1.30	-49.88
CCCN1C(C)=NN=C1CS(=O)(=O)C1=NNC(C)=N1	REAL250005014641	0	35	0.0	-22.74	307.88	3.06	-19.68
CCCN1C(C)=NN=C1CS(=O)(=O)C1=N[N-]C(C)=N1	REAL250005014641	1	34	-1.0	-49.49	304.45	2.93	-46.56
CC1=NC(S(=O)(=O)CC2=NC=NN2CC(C)C)=NN1	REAL250005014642	0	35	0.0	-18.73	307.08	3.21	-15.52
CC1=NC(S(=O)(=O)CC2=NC=NN2CC(C)C)=N[N-]1	REAL250005014642	1	34	-1.0	-44.36	304.88	3.06	-41.30
CC1=CN=C(CS(=O)(=O)C2=NNC(C)=N2)S1	REAL250005014643	0	26	0.0	-17.35	256.39	0.51	-16.84
CC1=CN=C(CS(=O)(=O)C2=N[N-]C(C)=N2)S1	REAL250005014643	1	25	-1.0	-47.08	252.97	0.38	-46.70
CC1=NC(S(=O)(=O)CC2=C(C(C)C)OC=N2)=NN1	REAL250005014644	0	32	0.0	-18.84	286.79	-0.67	-19.51
CC1=NC(S(=O)(=O)CC2=CC=C(CO)C=C2)=NN1	REAL250005014645	0	31	0.0	-18.13	282.50	-0.05	-18.18
CC1=CN=C(C(C)S(=O)(=O)C2=NNC(C)=N2)O1	REAL250005014646	0	29	0.0	-18.67	265.63	-1.30	-19.97
CC1=CN=C(C(C)S(=O)(=O)C2=N[N-]C(C)=N2)O1	REAL250005014646	1	28	-1.0	-47.10	261.42	-1.39	-48.49
CC1=NC(S(=O)(=O)CC2=NC(C)=CC=N2)=NN1	REAL250005014647	0	28	0.0	-20.08	261.34	0.40	-19.68
CC1=NC(S(=O)(=O)CC2=NC(C)=CC=N2)=N[N-]1	REAL250005014647	1	27	-1.0	-51.24	257.92	0.27	-50.97
CC1=NC(S(=O)(=O)CCC2=C(C)ON=C2C)=NN1	REAL250005014648	0	32	0.0	-18.07	288.46	2.17	-15.90
CC1=NC(S(=O)(=O)CC2=CSC(C3CC3)=N2)=NN1	REAL250005014649	0	30	0.0	-18.23	286.16	1.80	-16.43
CC1=NC(S(=O)(=O)CC2=NC=C(C3CC3)O2)=NN1	REAL250005014650	0	30	0.0	-18.92	278.71	-0.26	-19.18
CC1=NC(S(=O)(=O)CC2=NC=C(C3CC3)O2)=N[N-]1	REAL250005014650	1	29	-1.0	-47.62	275.29	-0.41	-48.03
CC1=NC(S(=O)(=O)CC2=NN=C(C(F)F)S2)=NN1	REAL250005014651	0	25	0.0	-18.14	264.02	-0.36	-18.50
CC1=NC(S(=O)(=O)CC2=NN=C(C(F)F)S2)=N[N-]1	REAL250005014651	1	24	-1.0	-45.21	260.09	-0.51	-45.72
CC1=NC(S(=O)(=O)CC2=CC=C(C(F)F)C=C2)=NN1	REAL250005014652	0	30	0.0	-17.89	281.86	3.48	-14.41
CC1=NC(S(=O)(=O)CCCOCC2=CC=CC=C2)=NN1	REAL250005014653	0	37	0.0	-18.13	326.71	3.45	-14.68
CC1=NC(S(=O)(=O)CCCC2=CC=CC=C2Cl)=NN1	REAL250005014654	0	33	0.0	-17.29	305.35	4.54	-12.75
CCC1=NN=C(CS(=O)(=O)C2=NNC(C)=N2)S1	REAL250005014655	0	28	0.0	-19.38	272.36	0.14	-19.24
CCC1=NN=C(CS(=O)(=O)C2=N[N-]C(C)=N2)S1	REAL250005014655	1	27	-1.0	-47.06	268.94	0.00	-47.06
CC1=NC(S(=O)(=O)CC2=NN=NN2CC2CC2)=NN1	REAL250005014656	0	32	0.0	-21.47	286.03	1.13	-20.34
CC1=NC(S(=O)(=O)CC2=NN=NN2CC2CC2)=N[N-]1	REAL250005014656	1	31	-1.0	-42.26	288.71	0.92	-41.34
COCC1=NOC(C(C)S(=O)(=O)C2=NNC(C)=N2)=N1	REAL250005014657	0	32	0.0	-18.03	293.66	-2.36	-20.39
COCC1=NOC(C(C)S(=O)(=O)C2=N[N-]C(C)=N2)=N1	REAL250005014657	1	31	-1.0	-43.54	290.20	-2.49	-46.03
CC1=NC(S(=O)(=O)CC2=NC(C3CC3)=CS2)=NN1	REAL250005014658	0	30	0.0	-17.56	285.32	1.78	-15.78
CC1=NC(S(=O)(=O)CC2=NC(C3CC3)=CS2)=N[N-]1	REAL250005014658	1	29	-1.0	-47.16	281.90	1.65	-45.51
CC1=NC(S(=O)(=O)CC2=CC=C(C)C(C)=C2)=NN1	REAL250005014659	0	33	0.0	-16.42	288.09	3.81	-12.61
CC1=NC(S(=O)(=O)C(C)C2=NN=NN2C2CC2)=NN1	REAL250005014660	0	32	0.0	-23.30	288.90	0.56	-22.74
CC1=NC(S(=O)(=O)C(C)C2=NN=NN2C2CC2)=N[N-]1	REAL250005014660	1	31	-1.0	-46.94	285.44	0.43	-46.51
CC1=NC(S(=O)(=O)CC2=CC(C)=CC=N2)=NN1	REAL250005014661	0	29	0.0	-18.35	266.17	1.43	-16.92
CC1=NC(S(=O)(=O)C(C)C2=NN=NN2C)=NN1	REAL250005014662	0	28	0.0	-23.82	257.01	-1.11	-24.93
CC1=NC(S(=O)(=O)C(C)C2=NN=NN2C)=N[N-]1	REAL250005014662	1	27	-1.0	-47.97	253.57	-1.25	-49.22
CC1=NC(S(=O)(=O)CC2=CC=C(F)C=C2C)=NN1	REAL250005014663	0	30	0.0	-15.84	271.75	3.26	-12.58
CC1=NC(S(=O)(=O)CC2=NC=C(Cl)S2)=NN1	REAL250005014664	0	23	0.0	-15.72	251.54	0.33	-15.39
CC1=NC(S(=O)(=O)CC2=NC=C(Cl)S2)=N[N-]1	REAL250005014664	1	22	-1.0	-43.14	248.11	0.20	-42.94
CC1=NC(S(=O)(=O)CC2=CC=C(Cl)C=C2C)=NN1	REAL250005014665	0	30	0.0	-15.39	282.07	3.72	-11.67
COC1=CC=CC(CS(=O)(=O)C2=NNC(C)=N2)=N1	REAL250005014666	0	30	0.0	-19.00	276.89	-0.75	-19.75
CCC1=NN=C(CS(=O)(=O)C2=NNC(C)=N2)N1	REAL250005014667	0	29	0.0	-22.71	267.15	0.48	-22.23
CC1=NC(S(=O)(=O)CC2=NC=NN2CCF)=NN1	REAL250005014668	0	29	0.0	-19.12	274.02	1.79	-17.33
CC1=NC(S(=O)(=O)CC2=NC=NN2CCF)=N[N-]1	REAL250005014668	1	28	-1.0	-44.45	270.22	1.65	-42.80
COC1=CC=C(CS(=O)(=O)C2=NNC(C)=N2)N=N1	REAL250005014669	0	29	0.0	-20.95	271.87	-2.08	-23.03
CC1=NC(S(=O)(=O)CC2=NC=NN2C(C)(C)C)=NN1	REAL250005014670	0	35	0.0	-18.90	291.18	2.70	-16.20
CC1=NC(S(=O)(=O)CC2=NC=NN2C(C)(C)C)=N[N-]1	REAL250005014670	1	34	-1.0	-45.08	287.75	2.57	-42.51
CC1=NC(S(=O)(=O)CC2=NN=C3CCCCN23)=NN1	REAL250005014671	0	33	0.0	-23.25	286.72	2.58	-20.67
CC1=NC(S(=O)(=O)CC2=NN=C3CCCCN23)=N[N-]1	REAL250005014671	1	32	-1.0	-50.94	283.30	2.45	-48.49
CC1=NC(S(=O)(=O)CCCC2(C#N)CCOCC2)=NN1	REAL250005014672	0	38	0.0	-23.62	318.56	1.68	-21.94
CC1=NC(S(=O)(=O)CC2=NC=NN2C(C)C)=NN1	REAL250005014673	0	32	0.0	-19.08	287.44	2.36	-16.72
CC1=NC(S(=O)(=O)CC2=NC=NN2C(C)C)=N[N-]1	REAL250005014673	1	31	-1.0	-44.97	284.03	2.23	-42.74
CC1=NC(S(=O)(=O)CC2=NN=C3CCCCCN23)=NN1	REAL250005014674	0	36	0.0	-22.92	300.28	2.84	-20.08
CC1=NC(S(=O)(=O)CC2=NN=C3CCCCCN23)=N[N-]1	REAL250005014674	1	35	-1.0	-50.54	296.86	2.70	-47.84
CC1=NC(S(=O)(=O)CC2=CC=C(C)C=C2Cl)=NN1	REAL250005014675	0	30	0.0	-15.89	284.53	3.72	-12.17
CC1=NC(S(=O)(=O)C2CCC3=CC=CC=C32)=NN1	REAL250005014676	0	31	0.0	-16.41	270.53	3.68	-12.73
CC1=NC(S(=O)(=O)C2CCC3=CC=CC=C32)=N[N-]1	REAL250005014676	1	30	-1.0	-47.38	267.16	3.55	-43.83
COC(=O)C1=CC=CC(CS(=O)(=O)C2=NNC(C)=N2)=N1	REAL250005014677	0	32	0.0	-22.09	300.45	1.37	-20.72
CC1=NC(S(=O)(=O)CC2=CC=C(F)C=N2)=NN1	REAL250005014678	0	26	0.0	-17.74	251.10	0.83	-16.91
CC1=NC(S(=O)(=O)CCCCC(C)(C)C#N)=NN1	REAL250005014679	0	36	0.0	-21.64	308.79	3.23	-18.41
CC1=NC(S(=O)(=O)CC2=C(C3CC3)ON=C2)=NN1	REAL250005014680	0	30	0.0	-17.59	277.07	2.37	-15.22
CC1=NC(S(=O)(=O)CC2=CC=CC=C2C#N)=NN1	REAL250005014682	0	28	0.0	-20.18	268.04	2.85	-17.33
CC1=NN(C)C(NC(=O)CS(=O)(=O)C2=NNC(C)=N2)=C1	REAL250005014683	0	34	0.0	-27.28	305.32	0.12	-27.16
CC1=NN(C)C(NC(=O)CS(=O)(=O)C2=N[N-]C(C)=N2)=C1	REAL250005014683	1	33	-1.0	-51.70	301.90	-0.01	-51.71
CC1=NOC(NC(=O)CS(=O)(=O)C2=NNC(C)=N2)=C1	REAL250005014684	0	30	0.0	-29.93	282.08	-0.52	-30.45
CC1=NOC([N-]C(=O)CS(=O)(=O)C2=NNC(C)=N2)=C1	REAL250005014684	1	29	-1.0	-53.92	278.79	-2.23	-56.15
CCCN1N=CN=C1CS(=O)(=O)C1=NNC(C)=N1	REAL250005014685	0	32	0.0	-18.98	288.55	2.41	-16.57
CCCN1N=CN=C1CS(=O)(=O)C1=N[N-]C(C)=N1	REAL250005014685	1	31	-1.0	-44.16	285.12	2.28	-41.88
CCCCCCCCS(=O)(=O)C1=NNC(C)=N1	REAL250005014686	0	38	0.0	-14.93	318.76	4.27	-10.66
CCCCCCCCCS(=O)(=O)C1=NNC(C)=N1	REAL250005014687	0	41	0.0	-14.86	340.26	5.05	-9.81
CCN1N=CN=C1CS(=O)(=O)C1=NNC(C)=N1	REAL250005014688	0	29	0.0	-19.48	267.05	1.66	-17.82
CCN1N=CN=C1CS(=O)(=O)C1=N[N-]C(C)=N1	REAL250005014688	1	28	-1.0	-44.11	262.96	1.57	-42.54
CC1=NC(S(=O)(=O)CC2=CC=CC(C(F)F)=C2)=NN1	REAL250005014689	0	30	0.0	-18.43	281.87	3.47	-14.96
COC1=CC=C(CCS(=O)(=O)C2=NNC(C)=N2)C=C1	REAL250005014690	0	34	0.0	-17.01	300.69	2.69	-14.32
COC1=CC=NC(CS(=O)(=O)C2=NNC(C)=N2)=C1OC	REAL250005014691	0	34	0.0	-21.01	304.07	-0.03	-21.04
CC1=NC(S(=O)(=O)C2CCC3=CC(Cl)=CC=C32)=NN1	REAL250005014692	0	31	0.0	-15.55	287.27	4.20	-11.35
CC1=NC(S(=O)(=O)C2CCC3=CC(Cl)=CC=C32)=N[N-]1	REAL250005014692	1	30	-1.0	-44.13	283.95	4.07	-40.06
C=CCNC(=O)C(C)S(=O)(=O)C1=NNC(C)=N1	REAL250005014693	0	31	0.0	-21.07	280.05	-0.54	-21.61
C=CCNC(=O)C(C)S(=O)(=O)C1=N[N-]C(C)=N1	REAL250005014693	1	30	-1.0	-48.56	276.62	-0.67	-49.23
CC1=NC(S(=O)(=O)CC2=CC=NC(Cl)=C2)=NN1	REAL250005014694	0	26	0.0	-18.24	261.44	1.26	-16.98
COC1=NC(C)=CC(C)=C1CS(=O)(=O)C1=NNC(C)=N1	REAL250005014695	0	36	0.0	-18.50	313.44	0.57	-17.93
CC1=NC(S(=O)(=O)CC[C@@H](O)C2=CC=CC=C2)=NN1	REAL250005014696	0	34	0.0	-17.34	299.97	1.03	-16.31
CC1=NC(S(=O)(=O)CC(=O)NC(C2CC2)C2CC2)=NN1	REAL250005014697	0	38	0.0	-22.02	326.18	1.76	-20.26
CC1=NC(S(=O)(=O)CC2CCCS(=O)(=O)C2)=NN1	REAL250005014698	0	33	0.0	-28.04	287.27	-0.94	-28.98
CC1=NC(S(=O)(=O)CC2=CC=C(C)C=N2)=NN1	REAL250005014699	0	29	0.0	-18.48	266.13	1.41	-17.07
CCOC1=CC=C(CS(=O)(=O)C2=NNC(C)=N2)N=C1	REAL250005014700	0	33	0.0	-18.55	296.12	0.96	-17.59
CC1=NC(S(=O)(=O)CC2=CC=C(Cl)C=N2)=NN1	REAL250005014701	0	26	0.0	-17.42	261.44	1.25	-16.17
COC1=CC(C)=NC(CS(=O)(=O)C2=NNC(C)=N2)=C1	REAL250005014702	0	33	0.0	-19.12	296.05	0.69	-18.43
CCN1N=NC(C)=C1CS(=O)(=O)C1=NNC(C)=N1	REAL250005014703	0	32	0.0	-19.92	285.75	0.41	-19.51
CC1=NC(S(=O)(=O)CC2=NN=C(C3CC3)S2)=NN1	REAL250005014704	0	29	0.0	-19.51	282.19	0.99	-18.52
CC1=NC(S(=O)(=O)CC2=NN=C(C3CC3)S2)=N[N-]1	REAL250005014704	1	28	-1.0	-47.51	278.77	0.85	-46.66
CC1=NC(S(=O)(=O)CC2=C(Cl)C=CS2)=NN1	REAL250005014705	0	24	0.0	-15.13	255.20	2.15	-12.98
COC1=CC=NC(CS(=O)(=O)C2=NNC(C)=N2)=N1	REAL250005014706	0	29	0.0	-18.88	271.99	-1.74	-20.62
COC1=CC=NC(CS(=O)(=O)C2=N[N-]C(C)=N2)=N1	REAL250005014706	1	28	-1.0	-48.55	268.56	-1.88	-50.43
CC1=NC(S(=O)(=O)CC2=CC=CC=C2[N+](=O)[O-])=NN1	REAL250005014707	0	29	0.0	-20.85	270.39	3.78	-17.07
CC1=NC(S(=O)(=O)CCC2=CC=C(Cl)C=C2)=NN1	REAL250005014708	0	30	0.0	-15.93	287.92	3.91	-12.02
CC1=NC(S(=O)(=O)CC2=NN=C(C(C)C)S2)=NN1	REAL250005014709	0	31	0.0	-19.08	293.18	0.73	-18.35
CC1=NC(S(=O)(=O)CC2=NN=C(C(C)C)S2)=N[N-]1	REAL250005014709	1	30	-1.0	-46.33	289.76	0.59	-45.74
CC1=NC(S(=O)(=O)C2CC3CCCCC3NC2=O)=NN1	REAL250005014710	0	38	0.0	-17.20	303.25	0.50	-16.70
CC1=NC(S(=O)(=O)C2CC3CCCCC3NC2=O)=N[N-]1	REAL250005014710	1	37	-1.0	-53.60	299.96	0.38	-53.22
CC1=NC(S(=O)(=O)CC2CC(F)(F)C2)=NN1	REAL250005014711	0	27	0.0	-17.36	251.26	1.85	-15.51
CC1=NC(S(=O)(=O)CCC2=CN(C)N=C2)=NN1	REAL250005014712	0	30	0.0	-19.21	274.00	1.18	-18.03
CC1=NC(S(=O)(=O)CCC2CCOCC2)=NN1	REAL250005014713	0	34	0.0	-16.60	283.10	1.17	-15.43
CC1=NC(S(=O)(=O)CC2=C(C)C=CC=C2Cl)=NN1	REAL250005014714	0	30	0.0	-15.63	278.95	3.64	-11.99
CC1=NC(S(=O)(=O)CC2=NN=C(C(C)(C)C)N2)=NN1	REAL250005014715	0	35	0.0	-21.90	306.54	1.51	-20.39
CC1=NC(S(=O)(=O)CC2CCCCC2(F)F)=NN1	REAL250005014716	0	33	0.0	-14.19	278.17	3.08	-11.11
CC1=NC(S(=O)(=O)CC2=CC=CC(F)=C2Cl)=NN1	REAL250005014717	0	27	0.0	-17.68	269.12	3.10	-14.58
CC1=NC(S(=O)(=O)CC2=NC=NC(C)=C2)=NN1	REAL250005014718	0	28	0.0	-18.61	261.18	1.18	-17.43
CC1=NC(S(=O)(=O)CCC2=CSC=N2)=NN1	REAL250005014719	0	26	0.0	-16.52	255.50	0.41	-16.11
CC1=NC(S(=O)(=O)C(C)C2=NN=CN2C)=NN1	REAL250005014720	0	29	0.0	-25.50	262.31	1.95	-23.55
CC1=NC(S(=O)(=O)C(C)C2=NN=CN2C)=N[N-]1	REAL250005014720	1	28	-1.0	-53.59	258.87	1.81	-51.78
CC1=NC(S(=O)(=O)CC2=NN=C(C(C)C)N2)=NN1	REAL250005014721	0	32	0.0	-21.89	286.41	1.03	-20.86
COCCC1=NC(CS(=O)(=O)C2=NNC(C)=N2)=NO1	REAL250005014722	0	32	0.0	-18.21	296.41	-2.12	-20.33
COCCC1=NC(CS(=O)(=O)C2=N[N-]C(C)=N2)=NO1	REAL250005014722	1	31	-1.0	-46.34	292.99	-2.25	-48.59
CC1=NC(S(=O)(=O)CC2=C(C)N=CS2)=NN1	REAL250005014723	0	26	0.0	-16.77	251.97	0.41	-16.36
CC1=NC(S(=O)(=O)CC2=CC(C)=CN=C2)=NN1	REAL250005014724	0	29	0.0	-17.81	265.97	1.47	-16.34
CC1=NC(S(=O)(=O)CC2=CC=CN=C2C)=NN1	REAL250005014725	0	29	0.0	-17.57	260.46	1.37	-16.20
CC1=NC(S(=O)(=O)CCN2CCNC2=O)=NN1	REAL250005014726	0	30	0.0	-23.23	269.86	-1.74	-24.97
CC1=NC(S(=O)(=O)CC[C@H](O)C2=CC=CC=C2)=NN1	REAL250005014727	0	34	0.0	-17.35	299.79	1.06	-16.29
CC1=NC(S(=O)(=O)C(C)C2=CC=C3CCCC3=C2)=NN1	REAL250005014728	0	37	0.0	-15.50	309.24	4.96	-10.54
CC1=NC(S(=O)(=O)C(C)C2=CC=C3CCCC3=C2)=N[N-]1	REAL250005014728	1	36	-1.0	-46.19	305.08	4.78	-41.41
CC1=NN=C(C(C)S(=O)(=O)C2=NNC(C)=N2)N1	REAL250005014729	0	29	0.0	-25.07	263.02	0.31	-24.76
CC1=NC(S(=O)(=O)CCN2C(=O)NC(C)C2=O)=NN1	REAL250005014730	0	32	0.0	-20.59	292.44	-1.73	-22.32
CC1=NC(S(=O)(=O)CC(C)S(C)(=O)=O)=NN1	REAL250005014731	0	29	0.0	-27.02	261.44	-1.09	-28.11
CC1=NC(S(=O)(=O)CC2=CC(=O)NC(C3CC3)=N2)=NN1	REAL250005014732	0	33	0.0	-21.51	301.71	0.87	-20.64
CC1=NC(S(=O)(=O)CC2=CN(C)N=C2C)=NN1	REAL250005014733	0	30	0.0	-20.02	272.41	0.91	-19.11
CC1=NC(S(=O)(=O)CCC2=CN=CS2)=NN1	REAL250005014734	0	26	0.0	-16.67	255.94	0.62	-16.05
CNC(=O)NC(=O)C(C)S(=O)(=O)C1=NNC(C)=N1	REAL250005014735	0	31	0.0	-31.81	281.31	-1.91	-33.72
CC1=NC(S(=O)(=O)C(C)C(=O)NC(N)=O)=NN1	REAL250005014736	0	28	0.0	-31.78	259.38	-3.32	-35.10
CCNC(=O)NC(=O)C(C)S(=O)(=O)C1=NNC(C)=N1	REAL250005014737	0	34	0.0	-31.06	302.80	-1.07	-32.13
CC1=NC(S(=O)(=O)CC(=O)NC(=O)NC2CC2)=NN1	REAL250005014738	0	32	0.0	-32.87	294.88	-0.98	-33.85
COC1=CC(CS(=O)(=O)C2=NNC(C)=N2)=CC=N1	REAL250005014739	0	30	0.0	-18.47	276.77	-0.68	-19.15
CC1=NC(S(=O)(=O)CCC2(C#N)CCCCC2)=NN1	REAL250005014740	0	37	0.0	-19.92	305.43	3.23	-16.69
CC1=NC(S(=O)(=O)CCCC(=O)NCC(C)C)=NN1	REAL250005014741	0	39	0.0	-23.36	332.75	1.05	-22.31
CC1=NC(S(=O)(=O)CC2=CC=CC([N+](=O)[O-])=C2C)=NN1	REAL250005014742	0	32	0.0	-20.19	287.06	3.74	-16.45
CC1=NC(S(=O)(=O)C(C)C2=NOC(C)=N2)=NN1	REAL250005014743	0	28	0.0	-19.14	259.88	-1.57	-20.71
CC1=NC(S(=O)(=O)C(C)C2=NOC(C)=N2)=N[N-]1	REAL250005014743	1	27	-1.0	-47.92	255.70	-1.75	-49.67
CC1=NC(S(=O)(=O)CC2=NC(C(F)F)=NO2)=NN1	REAL250005014744	0	25	0.0	-20.09	254.29	-1.63	-21.72
CC1=NC(S(=O)(=O)CC2=NC(C(F)F)=NO2)=N[N-]1	REAL250005014744	1	24	-1.0	-43.78	250.98	-1.79	-45.57
CC1=NC(S(=O)(=O)CC2=CC=C(C)C=C2C)=NN1	REAL250005014745	0	33	0.0	-15.76	286.78	3.86	-11.90
CC1=NC(S(=O)(=O)CC2=NC(C3CC3)=NN2C)=NN1	REAL250005014746	0	33	0.0	-20.76	298.26	2.19	-18.57
CC1=NC(S(=O)(=O)CC2=NC(C3CC3)=NN2C)=N[N-]1	REAL250005014746	1	32	-1.0	-46.73	294.83	2.06	-44.67
CC1=NC(S(=O)(=O)CCNC(=O)NC(C)C)=NN1	REAL250005014747	0	35	0.0	-22.52	307.55	-1.74	-24.26
CC1=NC(S(=O)(=O)CC2=COC(C(C)C)=N2)=NN1	REAL250005014748	0	32	0.0	-19.30	289.39	-0.73	-20.03
CC1=NC(S(=O)(=O)CC2=NN(C(C)(C)C)N=N2)=NN1	REAL250005014749	0	34	0.0	-19.95	303.05	0.33	-19.62
CC1=NC(S(=O)(=O)CC2=NN(C(C)(C)C)N=N2)=N[N-]1	REAL250005014749	1	33	-1.0	-48.36	299.63	0.20	-48.16
CCC1=NOC=C1CS(=O)(=O)C1=NNC(C)=N1	REAL250005014750	0	29	0.0	-17.91	260.19	1.46	-16.45
CC1=NC(S(=O)(=O)CC2=CC=C(C)N=C2)=NN1	REAL250005014751	0	29	0.0	-18.31	266.13	1.44	-16.87
CC1=NC(S(=O)(=O)CC2=C(C)N=NS2)=NN1	REAL250005014752	0	25	0.0	-17.61	247.54	-0.21	-17.82
CC1=NC(S(=O)(=O)CC2=NN3CCCC3=C2)=NN1	REAL250005014753	0	31	0.0	-21.78	276.22	1.09	-20.69
CC1=NOC(CCCS(=O)(=O)C2=NNC(C)=N2)=N1	REAL250005014754	0	31	0.0	-21.57	284.26	-0.23	-21.80
CC1=NC(S(=O)(=O)CC2=NN3CCCCC3=C2)=NN1	REAL250005014755	0	34	0.0	-20.23	294.29	1.90	-18.33
CC1=NC(S(=O)(=O)CC2=CC=C(C)N=C2Cl)=NN1	REAL250005014756	0	29	0.0	-18.66	279.80	1.82	-16.84
CC1=NC(S(=O)(=O)C(C)C2=CC=C(Cl)C=C2)=NN1	REAL250005014757	0	30	0.0	-14.84	279.69	3.55	-11.29
CC1=NC(S(=O)(=O)C(C)C2=CC=C(Cl)C=C2)=N[N-]1	REAL250005014757	1	29	-1.0	-43.42	276.27	3.41	-40.01
CC1=NC(S(=O)(=O)CC2=CN(C(C)(C)C)N=C2)=NN1	REAL250005014758	0	36	0.0	-19.35	312.46	2.40	-16.95
CC1=NC(S(=O)(=O)CC2=NC(C)=NC(C)=C2)=NN1	REAL250005014759	0	31	0.0	-18.95	283.02	1.13	-17.82
CCC1=NN=C(C(C)S(=O)(=O)C2=NNC(C)=N2)N1	REAL250005014760	0	32	0.0	-24.69	284.48	0.94	-23.75
CC1=NC(S(=O)(=O)CC2=CC(Cl)=NC(C)=C2)=NN1	REAL250005014761	0	29	0.0	-18.10	283.05	1.87	-16.23
CC1=NC(S(=O)(=O)CCC2=CN(C)N=N2)=NN1	REAL250005014762	0	29	0.0	-22.00	267.97	-0.13	-22.13
CC1=NC(S(=O)(=O)CC2=NN(C)C(Cl)=C2)=NN1	REAL250005014763	0	27	0.0	-18.01	268.71	0.63	-17.38
CC1=NC(S(=O)(=O)CC2=CC=C(F)C(Cl)=C2)=NN1	REAL250005014764	0	27	0.0	-17.25	272.28	3.16	-14.09
CC1=NC(S(=O)(=O)CC2=C([N+](=O)[O-])C(C)=NO2)=NN1	REAL250005014765	0	28	0.0	-16.69	277.45	1.52	-15.17
COC1=CC=CC=C1OCCS(=O)(=O)C1=NNC(C)=N1	REAL250005014766	0	35	0.0	-17.86	308.90	2.09	-15.77
COC1=CC(CS(=O)(=O)C2=NNC(C)=N2)=NC=C1C	REAL250005014767	0	33	0.0	-18.45	294.71	0.79	-17.66
CC1=NC(S(=O)(=O)CC2=NC=CC=C2Cl)=NN1	REAL250005014768	0	26	0.0	-17.72	258.18	1.20	-16.52
CC1=NC(S(=O)(=O)CC2=CC=CC(C(C)C)=C2)=NN1	REAL250005014769	0	36	0.0	-15.92	309.91	4.53	-11.39
CC1=NC(S(=O)(=O)C(C(N)=O)C2=CC=CC=C2)=NN1	REAL250005014770	0	31	0.0	-21.66	278.88	-0.47	-22.13
CC1=NC(S(=O)(=O)C(C(N)=O)C2=CC=CC=C2)=N[N-]1	REAL250005014770	1	30	-1.0	-50.59	275.46	-0.60	-51.19
CC1=NC(S(=O)(=O)CC2=CSC(Cl)=N2)=NN1	REAL250005014771	0	23	0.0	-18.16	251.41	0.10	-18.06
COC1=NC=CC=C1CS(=O)(=O)C1=NNC(C)=N1	REAL250005014772	0	30	0.0	-19.00	275.42	-0.61	-19.61
CCN1C=C(CCS(=O)(=O)C2=NNC(C)=N2)C=N1	REAL250005014773	0	33	0.0	-18.98	295.53	2.05	-16.93
CC1=NC(S(=O)(=O)CC2=COC(C3CC3)=N2)=NN1	REAL250005014774	0	30	0.0	-19.81	278.59	-0.52	-20.33
CC1=NC(S(=O)(=O)CC(=O)NCC(C)(C)C)=NN1	REAL250005014775	0	36	0.0	-22.08	306.59	0.20	-21.88
CC1=NC(S(=O)(=O)CC2=NOC(C3CCC3)=N2)=NN1	REAL250005014776	0	32	0.0	-17.97	289.39	0.10	-17.87
CC1=NC(S(=O)(=O)CC2=NOC(C3CCC3)=N2)=N[N-]1	REAL250005014776	1	31	-1.0	-46.68	285.97	-0.03	-46.71
COC1=NOC(CS(=O)(=O)C2=NNC(C)=N2)=C1	REAL250005014777	0	27	0.0	-18.76	257.61	-1.82	-20.58
COC1=NOC(CS(=O)(=O)C2=N[N-]C(C)=N2)=C1	REAL250005014777	1	26	-1.0	-43.88	254.20	-1.95	-45.83
CC1=NC(S(=O)(=O)CC2=CC=NC(F)=C2)=NN1	REAL250005014778	0	26	0.0	-18.98	250.99	0.78	-18.20
CC1=NC(S(=O)(=O)CC2=CC=C(C)C(Cl)=N2)=NN1	REAL250005014779	0	29	0.0	-19.62	280.34	1.78	-17.84
CC1=NC(S(=O)(=O)CC2=C(C)C=C(C)N=C2C)=NN1	REAL250005014780	0	35	0.0	-17.30	296.88	2.63	-14.67
CC1=NC(S(=O)(=O)CC2=NC(CC3CC3)=NO2)=NN1	REAL250005014781	0	32	0.0	-17.83	294.35	0.35	-17.48
CC1=NC(S(=O)(=O)CC2=NC(CC3CC3)=NO2)=N[N-]1	REAL250005014781	1	31	-1.0	-42.98	290.93	0.22	-42.76
CC1=NC(S(=O)(=O)CC2=NC=CN=C2C)=NN1	REAL250005014782	0	28	0.0	-18.79	255.47	-0.56	-19.35
CC1=NC(S(=O)(=O)CC2=CC=C(C)C(F)=C2)=NN1	REAL250005014783	0	30	0.0	-17.06	276.41	3.32	-13.74
CC1=NC(S(=O)(=O)CC2=CC=C(C)C(C#N)=C2)=NN1	REAL250005014784	0	31	0.0	-19.39	289.69	3.50	-15.89
CC1=NC(S(=O)(=O)CC2=NC(C3CCC3)=NO2)=NN1	REAL250005014785	0	32	0.0	-18.03	289.26	0.11	-17.92
CC1=NC(S(=O)(=O)CC2=NC(C3CCC3)=NO2)=N[N-]1	REAL250005014785	1	31	-1.0	-43.37	285.84	-0.02	-43.39
CC1=NC(S(=O)(=O)CC2=CC=CC3=C2CCOC3)=NN1	REAL250005014786	0	35	0.0	-17.85	296.23	2.63	-15.22
CC1=NC(S(=O)(=O)CC2CC3(CCC3)C2)=NN1	REAL250005014787	0	34	0.0	-14.92	286.88	3.53	-11.39
CCC1=CC=C(CS(=O)(=O)C2=NNC(C)=N2)C=C1	REAL250005014788	0	33	0.0	-15.99	292.57	4.05	-11.94
CC1=CC(CS(=O)(=O)C2=NNC(C)=N2)=CS1	REAL250005014789	0	27	0.0	-15.83	261.55	2.34	-13.49
CC1=NC(S(=O)(=O)CC2=NN=C3C(=O)NC=CN23)=NN1	REAL250005014790	0	29	0.0	-31.73	276.54	-0.14	-31.87
CC1=NC(S(=O)(=O)CC2=NN=C3C(=O)NC=CN23)=N[N-]1	REAL250005014790	1	28	-1.0	-56.23	273.12	-0.27	-56.50
CC1=NC(S(=O)(=O)CCC2CCCC2(F)F)=NN1	REAL250005014791	0	33	0.0	-16.35	283.84	3.04	-13.31
CC1=NC(S(=O)(=O)CC2=NC=CN2CC(F)F)=NN1	REAL250005014792	0	30	0.0	-20.71	279.05	1.95	-18.76
CC1=NC(S(=O)(=O)CCCC(C)(F)F)=NN1	REAL250005014793	0	29	0.0	-18.78	265.39	2.06	-16.72
CC1=NC(S(=O)(=O)CC2=C(C)C=C(C#N)C=C2C)=NN1	REAL250005014794	0	34	0.0	-17.01	300.45	4.21	-12.80
CC1=NC(S(=O)(=O)CCOC2CCCCC2)=NN1	REAL250005014795	0	37	0.0	-14.08	307.21	2.29	-11.79
CC1=NC(S(=O)(=O)CC2=CN=C(C)S2)=NN1	REAL250005014796	0	26	0.0	-17.24	256.39	0.54	-16.70
CC1=NC(S(=O)(=O)CC2=CC=CC=C2CC(C)C)=NN1	REAL250005014797	0	39	0.0	-15.15	320.34	5.01	-10.14
CC1=NC(S(=O)(=O)CC2=C(F)C=CC(C)=C2F)=NN1	REAL250005014798	0	30	0.0	-17.58	280.61	3.32	-14.26
CC(=O)NCCCCCS(=O)(=O)C1=NNC(C)=N1	REAL250005014799	0	36	0.0	-22.15	315.08	0.27	-21.88
CC1=NC(S(=O)(=O)CC=C(Cl)Cl)=NN1	REAL250005014800	0	21	0.0	-14.21	233.12	1.24	-12.97
CC1=NC(S(=O)(=O)CC(=O)NC2=NOC=C2)=NN1	REAL250005014801	0	27	0.0	-23.31	257.42	-0.78	-24.09
CC1=NC(S(=O)(=O)C(C(N)=O)C2=CC=C(F)C=C2)=NN1	REAL250005014802	0	31	0.0	-21.73	285.58	-0.15	-21.88
CC1=NC(S(=O)(=O)C(C(N)=O)C2=CC=C(F)C=C2)=N[N-]1	REAL250005014802	1	30	-1.0	-49.06	282.16	-0.28	-49.34
CC1=NC(S(=O)(=O)CCC2=CC=NN2C)=NN1	REAL250005014803	0	30	0.0	-18.31	271.44	0.94	-17.37
CCOCCOCCS(=O)(=O)C1=NNC(C)=N1	REAL250005014804	0	34	0.0	-16.28	300.78	-0.15	-16.43
CC1=NC(S(=O)(=O)CCCCC2(C#N)CCC2)=NN1	REAL250005014805	0	37	0.0	-20.17	320.04	3.98	-16.19
CCC1=C(CS(=O)(=O)C2=NNC(C)=N2)C(C)=NO1	REAL250005014806	0	32	0.0	-17.13	288.54	2.23	-14.90
CC1=NC(S(=O)(=O)CC2=NOC3=C2COCC3)=NN1	REAL250005014807	0	31	0.0	-19.76	278.99	0.24	-19.52
CC1=NC(S(=O)(=O)CCN2CCOC2=O)=NN1	REAL250005014808	0	29	0.0	-24.09	266.05	-0.25	-24.34
CC1=NC(S(=O)(=O)CC2=C(C(F)F)N(C)N=N2)=NN1	REAL250005014809	0	29	0.0	-19.27	272.78	-0.38	-19.65
CC1=NC(S(=O)(=O)CC2=CC=NN2C2CCCC2)=NN1	REAL250005014810	0	37	0.0	-17.55	315.64	3.08	-14.47
CC1=NC(S(=O)(=O)CC2=CC=NN2CC(F)F)=NN1	REAL250005014811	0	30	0.0	-19.90	285.26	1.30	-18.60
CC1=NC(S(=O)(=O)CC2=CC=C(Cl)C(C)=C2)=NN1	REAL250005014812	0	30	0.0	-16.07	285.14	3.71	-12.36
CC1=NC(S(=O)(=O)CCC2=CC=C3OCCC3=C2)=NN1	REAL250005014813	0	35	0.0	-17.65	307.08	3.24	-14.41
CC1=NC(S(=O)(=O)C(C)C(=O)N2CCC2)=NN1	REAL250005014814	0	31	0.0	-23.78	275.63	0.22	-23.56
CC1=NC(S(=O)(=O)C(C)C(=O)N2CCC2)=N[N-]1	REAL250005014814	1	30	-1.0	-51.97	272.21	0.09	-51.88
CC1=CN(C)N=C1CS(=O)(=O)C1=NNC(C)=N1	REAL250005014815	0	30	0.0	-20.22	272.42	0.89	-19.33
CC1=NC(S(=O)(=O)CC2=CN(CCF)N=C2)=NN1	REAL250005014816	0	30	0.0	-19.69	280.63	1.38	-18.31
CC1=NC(S(=O)(=O)CC2=CON=C2C2CC2)=NN1	REAL250005014817	0	30	0.0	-18.70	277.52	2.16	-16.54
CC1=NC(S(=O)(=O)CC2=C3COCCC3=NN2)=NN1	REAL250005014818	0	32	0.0	-19.64	282.75	-1.02	-20.66
COC1=CC(C)=NC(CS(=O)(=O)C2=NNC(C)=N2)=N1	REAL250005014819	0	32	0.0	-18.61	293.67	-1.14	-19.75
COC1=CC(C)=NC(CS(=O)(=O)C2=N[N-]C(C)=N2)=N1	REAL250005014819	1	31	-1.0	-48.50	290.24	-1.28	-49.78
CCN1N=CC=C1CS(=O)(=O)C1=NNC(C)=N1	REAL250005014820	0	30	0.0	-18.10	272.22	1.03	-17.07
CC1=NC(S(=O)(=O)CCNC(=O)C2CC2)=NN1	REAL250005014821	0	31	0.0	-21.64	281.40	-0.48	-22.12
CC1=NC(S(=O)(=O)CC2=CON=C2C(C)C)=NN1	REAL250005014822	0	32	0.0	-18.20	287.31	1.86	-16.34
CCOC1=CC(CS(=O)(=O)C2=NNC(C)=N2)=CC=N1	REAL250005014823	0	33	0.0	-18.35	298.63	0.25	-18.10
CC1=NC(S(=O)(=O)C(C)C2=CC=C(C)C(C)=C2)=NN1	REAL250005014824	0	36	0.0	-15.57	302.08	4.27	-11.30
CC1=NC(S(=O)(=O)C(C)C2=CC=C(C)C(C)=C2)=N[N-]1	REAL250005014824	1	35	-1.0	-46.38	298.67	4.13	-42.25
CC1=NC(S(=O)(=O)CC2=CC=C3COCCC3=C2)=NN1	REAL250005014825	0	35	0.0	-17.34	303.42	2.70	-14.64
CC1=NC(S(=O)(=O)CCOCC(F)F)=NN1	REAL250005014826	0	27	0.0	-18.21	258.31	-0.06	-18.27
CC1=NC(S(=O)(=O)CCCC2=C(C)N=CS2)=NN1	REAL250005014827	0	32	0.0	-19.16	296.20	1.90	-17.26
CC1=NC(S(=O)(=O)CC2=CC([N+](=O)[O-])=CC=C2C)=NN1	REAL250005014828	0	32	0.0	-20.00	293.72	3.86	-16.14
CC1=NC(S(=O)(=O)CC2=CC(=O)NC(C)=N2)=NN1	REAL250005014829	0	29	0.0	-22.64	270.92	-0.79	-23.43
CC1=NC(S(=O)(=O)CC2=CC=C(C#N)C=N2)=NN1	REAL250005014830	0	27	0.0	-19.84	265.57	1.17	-18.67
CC1=NC(S(=O)(=O)C(C)C2=NC=CS2)=NN1	REAL250005014831	0	26	0.0	-17.82	252.10	0.28	-17.54
CC1=NC(S(=O)(=O)C(C)C2=NC=CS2)=N[N-]1	REAL250005014831	1	25	-1.0	-47.72	249.42	0.14	-47.58
CC1=NC(S(=O)(=O)CC2=CC=CC(F)=N2)=NN1	REAL250005014832	0	26	0.0	-20.56	251.10	0.71	-19.85
CC1=NC(S(=O)(=O)CC2=CC(C)=CC(Cl)=N2)=NN1	REAL250005014833	0	29	0.0	-18.89	283.06	1.85	-17.04
CC1=NC(S(=O)(=O)CCC(C)(C)C(F)(F)F)=NN1	REAL250005014834	0	32	0.0	-16.80	281.45	2.33	-14.47
CC1=NC(S(=O)(=O)CC2=CC=CC(C)=C2[N+](=O)[O-])=NN1	REAL250005014835	0	32	0.0	-21.47	294.39	4.72	-16.75
CC1=NC(S(=O)(=O)CCC2=CC=CC=C2C)=NN1	REAL250005014836	0	33	0.0	-15.22	286.56	3.88	-11.34
CC1=NC(S(=O)(=O)CC2=CC3=NC=CC=C3C=C2)=NN1	REAL250005014837	0	32	0.0	-20.79	290.80	2.97	-17.82
CC1=NC(S(=O)(=O)CC2CCS(=O)(=O)C2)=NN1	REAL250005014838	0	30	0.0	-26.85	272.02	-1.63	-28.48
CC1=NC(S(=O)(=O)CC2=CC(C(C)(C)C)=NO2)=NN1	REAL250005014839	0	35	0.0	-18.48	307.26	2.63	-15.85
CC1=NC(S(=O)(=O)CC2=CC(C(C)(C)C)=NO2)=N[N-]1	REAL250005014839	1	34	-1.0	-44.60	303.84	2.50	-42.10
CC1=NC(S(=O)(=O)CC2=NN=C3CCCN23)=NN1	REAL250005014840	0	30	0.0	-24.81	270.28	2.04	-22.77
CC1=NC(S(=O)(=O)CC2=NN=C3CCCN23)=N[N-]1	REAL250005014840	1	29	-1.0	-52.91	266.86	1.91	-51.00
CC1=NC(S(=O)(=O)CC2=CN3C=CC=C(F)C3=N2)=NN1	REAL250005014841	0	30	0.0	-26.80	283.09	3.14	-23.66
CC1=NC(S(=O)(=O)CC2=CN=CC(C(C)(C)C)=C2)=NN1	REAL250005014842	0	38	0.0	-17.06	321.09	3.11	-13.95
CC1=NC(S(=O)(=O)CC2=NN(CCF)C=C2)=NN1	REAL250005014843	0	30	0.0	-20.05	280.68	1.28	-18.77
CCC1=NC(CS(=O)(=O)C2=NNC(C)=N2)=CC(=O)N1	REAL250005014844	0	32	0.0	-22.21	290.87	0.22	-21.99
CCC1=NOC(CS(=O)(=O)C2=NNC(C)=N2)=C1	REAL250005014845	0	29	0.0	-18.73	268.08	1.50	-17.23
CCC1=NOC(CS(=O)(=O)C2=N[N-]C(C)=N2)=C1	REAL250005014845	1	28	-1.0	-44.67	264.66	1.37	-43.30
COC1=CC(C)=C(CS(=O)(=O)C2=NNC(C)=N2)C=N1	REAL250005014846	0	33	0.0	-17.66	293.27	-0.13	-17.79
CC1=NC(S(=O)(=O)CC2=CC=C(C)C=C2F)=NN1	REAL250005014847	0	30	0.0	-17.29	276.41	3.31	-13.98
CC1=NC(S(=O)(=O)CC2=NC3=C(CCCC3)S2)=NN1	REAL250005014848	0	33	0.0	-17.63	298.21	2.32	-15.31
CC1=NC(S(=O)(=O)CC2=NC3=C(CCCC3)S2)=N[N-]1	REAL250005014848	1	32	-1.0	-47.72	294.79	2.19	-45.53
CC1=NC(S(=O)(=O)CCC2=CC=C(Cl)N=C2)=NN1	REAL250005014849	0	29	0.0	-18.38	282.90	2.03	-16.35
CC1=NC(S(=O)(=O)CC2=CC=C3CCOCC3=C2)=NN1	REAL250005014850	0	35	0.0	-17.87	303.40	2.70	-15.17
CC1=NC(S(=O)(=O)CC2=NC=CC=C2F)=NN1	REAL250005014851	0	26	0.0	-18.88	250.01	0.79	-18.09
CCCN1C=CC(CS(=O)(=O)C2=NNC(C)=N2)=N1	REAL250005014852	0	33	0.0	-20.40	295.59	1.91	-18.49
CC1=NC(S(=O)(=O)CC2=CC=CC(C3CC3)=C2)=NN1	REAL250005014853	0	34	0.0	-16.18	298.90	4.71	-11.47
COCC1=NOC=C1CS(=O)(=O)C1=NNC(C)=N1	REAL250005014854	0	30	0.0	-20.63	278.68	-0.35	-20.98
CC1=NC(S(=O)(=O)CCC2=CC=CC(Cl)=C2)=NN1	REAL250005014855	0	30	0.0	-15.96	287.92	3.90	-12.06
COC1=CC=C(F)C(CS(=O)(=O)C2=NNC(C)=N2)=C1	REAL250005014856	0	31	0.0	-17.82	284.49	1.93	-15.89
CC1=C(CS(=O)(=O)C2=NNC(C)=N2)N(C)N=C1	REAL250005014857	0	30	0.0	-17.85	269.23	0.82	-17.03
CCN1C=NN=C1CS(=O)(=O)C1=NNC(C)=N1	REAL250005014858	0	29	0.0	-23.02	266.59	2.53	-20.49
CCN1C=NN=C1CS(=O)(=O)C1=N[N-]C(C)=N1	REAL250005014858	1	28	-1.0	-50.09	263.17	2.39	-47.70
CC1=NC(S(=O)(=O)CC2=CN(C3CC3)N=N2)=NN1	REAL250005014859	0	30	0.0	-22.95	276.19	0.60	-22.35
CC1=NC(S(=O)(=O)CC(=O)N2CCCC2(C)C)=NN1	REAL250005014860	0	37	0.0	-23.15	307.86	1.70	-21.45
CC1=NC(S(=O)(=O)CC(=O)N(C)C2CCCC2)=NN1	REAL250005014861	0	37	0.0	-23.23	306.11	1.83	-21.40
CC1=NN(C)C(CS(=O)(=O)C2=NNC(C)=N2)=C1	REAL250005014862	0	30	0.0	-18.61	271.52	0.81	-17.80
CC1=NC(S(=O)(=O)CC2=C3SC=CC3=CC=C2)=NN1	REAL250005014863	0	30	0.0	-17.58	285.53	3.96	-13.62
CC1=NC(S(=O)(=O)CC2=CON=C2C2CCC2)=NN1	REAL250005014864	0	33	0.0	-18.28	293.40	2.63	-15.65
CC1=NC(S(=O)(=O)CC2=CC=CC(Cl)=C2C)=NN1	REAL250005014865	0	30	0.0	-15.93	278.07	3.69	-12.24
CC1=NC(S(=O)(=O)CCCC2=NN=CO2)=NN1	REAL250005014866	0	28	0.0	-23.61	262.80	-3.65	-27.26
CC1=NC(S(=O)(=O)CC2=NC(C(C)(F)F)=NO2)=NN1	REAL250005014867	0	28	0.0	-19.01	274.69	-0.96	-19.97
CC1=NC(S(=O)(=O)CC2=NC(C(C)(F)F)=NO2)=N[N-]1	REAL250005014867	1	27	-1.0	-43.32	271.27	-1.10	-44.42
CC1=NC(S(=O)(=O)CC2=CC=C(Cl)N=C2C)=NN1	REAL250005014868	0	29	0.0	-17.84	277.32	1.79	-16.05
CC1=NC(S(=O)(=O)CC2=CSC(Cl)=C2)=NN1	REAL250005014869	0	24	0.0	-15.79	256.71	2.15	-13.64
COC1=CC=C(C)N=C1CS(=O)(=O)C1=NNC(C)=N1	REAL250005014870	0	33	0.0	-19.81	294.66	0.75	-19.06
CC1=NC(S(=O)(=O)CC2=CN=C(Cl)C(C)=C2)=NN1	REAL250005014871	0	29	0.0	-18.34	280.19	1.84	-16.50
CC(=O)NC1=CC=CC=C1CS(=O)(=O)C1=NNC(C)=N1	REAL250005014872	0	34	0.0	-19.43	300.35	1.84	-17.59
CCC1=CSC(CS(=O)(=O)C2=NNC(C)=N2)=N1	REAL250005014873	0	29	0.0	-17.38	277.42	1.10	-16.28
CCC1=CSC(CS(=O)(=O)C2=N[N-]C(C)=N2)=N1	REAL250005014873	1	28	-1.0	-47.21	274.00	0.95	-46.26
COC1=NC=C(CS(=O)(=O)C2=NNC(C)=N2)C=C1C	REAL250005014874	0	33	0.0	-18.34	296.87	0.03	-18.31
CC1=NC(S(=O)(=O)CC2=CN=C(C(C)C)S2)=NN1	REAL250005014875	0	32	0.0	-16.67	298.66	1.89	-14.78
COCC1=CC(CS(=O)(=O)C2=NNC(C)=N2)=NO1	REAL250005014876	0	30	0.0	-20.30	280.27	-0.23	-20.53
CC1=NC(S(=O)(=O)CC2=CON=C2C(C)(C)C)=NN1	REAL250005014877	0	35	0.0	-17.66	292.87	2.25	-15.41
CC1=NC(S(=O)(=O)CC2=NOC3=C2CCCCC3)=NN1	REAL250005014878	0	36	0.0	-18.10	301.44	3.06	-15.04
CCC1=CC(CS(=O)(=O)C2=NNC(C)=N2)=NO1	REAL250005014879	0	29	0.0	-18.58	268.10	1.50	-17.08
CC1=NC(S(=O)(=O)CC2=CC(C3CC3)=NO2)=NN1	REAL250005014880	0	30	0.0	-18.77	276.78	2.26	-16.51
CC1=NC(S(=O)(=O)CC2=CC(C3CC3)=NO2)=N[N-]1	REAL250005014880	1	29	-1.0	-44.63	273.34	2.12	-42.51
CC1=NC(S(=O)(=O)CC2=C(C3CCC3)OC=N2)=NN1	REAL250005014881	0	33	0.0	-18.90	292.92	0.03	-18.87
CCC(C1=NNC=N1)S(=O)(=O)C1=NNC(C)=N1	REAL250005014882	0	29	0.0	-20.76	262.75	0.43	-20.33
CC1=NC(S(=O)(=O)CC2=CC=C(F)N=C2)=NN1	REAL250005014883	0	26	0.0	-19.15	250.95	0.77	-18.38
COCC1=NC=CC(CS(=O)(=O)C2=NNC(C)=N2)=N1	REAL250005014884	0	32	0.0	-20.67	295.00	-0.51	-21.18
COC1=CC=C(CS(=O)(=O)C2=NNC(C)=N2)C(C)=N1	REAL250005014885	0	33	0.0	-17.87	292.60	-0.14	-18.01
CC1=NC(S(=O)(=O)CC(O)CNC(=O)N(C)C)=NN1	REAL250005014886	0	36	0.0	-22.74	313.59	-3.24	-25.98
CC1=NC(S(=O)(=O)CC2=CC(C(C)C)=NN2)=NN1	REAL250005014887	0	33	0.0	-18.04	291.66	0.80	-17.24
CC1=NC(S(=O)(=O)CC2=NNC(C(C)C)=C2)=NN1	REAL250005014887	1	33	0.0	-18.36	292.10	0.89	-17.47
CC1=NC(S(=O)(=O)[C@H]2C[C@@H](C(C)(C)C)NC2=O)=NN1	REAL250005014888	0	37	0.0	-19.16	300.25	0.07	-19.09
CC1=NC(S(=O)(=O)[C@H]2C[C@@H](C(C)(C)C)NC2=O)=N[N-]1	REAL250005014888	1	36	-1.0	-55.87	296.83	-0.05	-55.92
CC1=NC(S(=O)(=O)CC2=CC=CC(CC#N)=N2)=NN1	REAL250005014889	0	30	0.0	-28.28	286.55	1.88	-26.40
CC1=NC(S(=O)(=O)CC2=NOC(C3CCCC3)=C2)=NN1	REAL250005014890	0	36	0.0	-18.23	312.16	3.39	-14.84
CC1=NC(S(=O)(=O)CC(O)COC(C)C)=NN1	REAL250005014891	0	34	0.0	-19.37	296.45	-1.36	-20.73
COC1=CC=C(CS(=O)(=O)C2=NNC(C)=N2)C=N1	REAL250005014892	0	30	0.0	-18.41	276.73	-0.70	-19.11
COC1=CC=CN=C1CS(=O)(=O)C1=NNC(C)=N1	REAL250005014893	0	30	0.0	-19.73	273.04	0.16	-19.57
CC1=NC(S(=O)(=O)CC2=CC(C)=CN=C2F)=NN1	REAL250005014894	0	29	0.0	-19.65	271.32	1.39	-18.26
CC1=NC(S(=O)(=O)CC2=CN=C(F)C=C2C)=NN1	REAL250005014895	0	29	0.0	-18.04	267.52	1.33	-16.71
CC1=NC(S(=O)(=O)CC2=C(C)OC(C)=N2)=NN1	REAL250005014896	0	29	0.0	-19.55	267.19	-1.25	-20.80
COC1=CC=C(CS(=O)(=O)C2=NNC(C)=N2)C(F)=C1	REAL250005014897	0	31	0.0	-18.20	284.50	1.93	-16.27
CC1=NC(S(=O)(=O)CC2=NN(C)C=C2[N+](=O)[O-])=NN1	REAL250005014898	0	29	0.0	-23.04	278.26	0.92	-22.12
COC1=NC(C)=CC(CS(=O)(=O)C2=NNC(C)=N2)=N1	REAL250005014899	0	32	0.0	-21.36	293.36	-2.17	-23.53
O=S(=O)(CC1=CC=C(F)C=C1Cl)C1=NNC=N1	REAL250005014900	0	24	0.0	-16.46	247.57	3.27	-13.19
O=S(=O)(CC1=CC=C(F)C=C1Cl)C1=NN=C[N-]1	REAL250005014900	1	23	-1.0	-41.05	243.61	3.18	-37.87
O=S(=O)(CC1=CC=C(F)C=C1Cl)C1=N[N-]C=N1	REAL250005014900	1	23	-1.0	-41.52	244.15	3.10	-38.42
CC(C)C(C)NC(=O)CS(=O)(=O)C1=NNC=N1	REAL250005014901	0	33	0.0	-23.48	280.23	0.12	-23.36
CC(C)C(C)NC(=O)CS(=O)(=O)C1=NN=C[N-]1	REAL250005014901	1	32	-1.0	-47.27	281.07	0.32	-46.95
CC(C)C(C)NC(=O)CS(=O)(=O)C1=N[N-]C=N1	REAL250005014901	1	32	-1.0	-47.75	281.62	0.25	-47.50
O=S(=O)(CC1=CC=CC=C1Cl)C1=NNC=N1	REAL250005014902	0	24	0.0	-16.96	241.18	3.21	-13.75
O=S(=O)(CC1=CC=CC=C1Cl)C1=NN=C[N-]1	REAL250005014902	1	23	-1.0	-44.51	237.20	3.12	-41.39
O=S(=O)(CC1=CC=CC=C1Cl)C1=N[N-]C=N1	REAL250005014902	1	23	-1.0	-45.11	237.74	3.03	-42.08
COC1=CC=CC(CS(=O)(=O)C2=NNC=N2)=C1	REAL250005014903	0	28	0.0	-18.74	257.20	2.05	-16.69
COC1=CC=CC(CS(=O)(=O)C2=NN=C[N-]2)=C1	REAL250005014903	1	27	-1.0	-45.17	253.23	1.97	-43.20
COC1=CC=CC(CS(=O)(=O)C2=N[N-]C=N2)=C1	REAL250005014903	1	27	-1.0	-45.59	253.78	1.88	-43.71
CC1CCC(NC(=O)CS(=O)(=O)C2=NNC=N2)CC1	REAL250005014904	0	37	0.0	-23.18	305.87	1.83	-21.35
CC1CCC(NC(=O)CS(=O)(=O)C2=NN=C[N-]2)CC1	REAL250005014904	1	36	-1.0	-46.88	301.90	1.74	-45.14
CC1CCC(NC(=O)CS(=O)(=O)C2=N[N-]C=N2)CC1	REAL250005014904	1	36	-1.0	-47.28	302.45	1.65	-45.63
O=S(=O)(CC1=CC=CC(Cl)=C1)C1=NNC=N1	REAL250005014905	0	24	0.0	-17.37	244.43	3.27	-14.10
O=S(=O)(CC1=CC=CC(Cl)=C1)C1=NN=C[N-]1	REAL250005014905	1	23	-1.0	-42.43	240.46	3.18	-39.25
O=S(=O)(CC1=CC=CC(Cl)=C1)C1=N[N-]C=N1	REAL250005014905	1	23	-1.0	-42.86	241.00	3.09	-39.77
O=S(=O)(CC1=C(F)C=CC=C1Cl)C1=NNC=N1	REAL250005014906	0	24	0.0	-17.48	246.43	3.23	-14.25
O=S(=O)(CC1=C(F)C=CC=C1Cl)C1=NN=C[N-]1	REAL250005014906	1	23	-1.0	-46.34	242.51	3.13	-43.21
O=S(=O)(CC1=C(F)C=CC=C1Cl)C1=N[N-]C=N1	REAL250005014906	1	23	-1.0	-46.76	243.06	3.05	-43.71
O=C(CS(=O)(=O)C1=NNC=N1)N1CCOCC1	REAL250005014907	0	29	0.0	-24.66	256.09	-1.09	-25.75
O=C(CS(=O)(=O)C1=NN=C[N-]1)N1CCOCC1	REAL250005014907	1	28	-1.0	-46.91	252.13	-1.19	-48.10
O=C(CS(=O)(=O)C1=N[N-]C=N1)N1CCOCC1	REAL250005014907	1	28	-1.0	-47.33	252.68	-1.27	-48.60
CC(C)CNC(=O)C(C)S(=O)(=O)C1=NNC=N1	REAL250005014908	0	33	0.0	-22.51	286.24	0.26	-22.25
CC(C)CNC(=O)C(C)S(=O)(=O)C1=NN=C[N-]1	REAL250005014908	1	32	-1.0	-45.96	281.71	0.46	-45.50
CC(C)CNC(=O)C(C)S(=O)(=O)C1=NC=N[N-]1	REAL250005014908	1	32	-1.0	-46.33	282.24	0.42	-45.91
CC(C)CNC(=O)C(C)S(=O)(=O)C1=N[N-]C=N1	REAL250005014908	1	32	-1.0	-46.32	282.20	0.40	-45.92
CC(C(=O)NC(C)(C)C)S(=O)(=O)C1=NNC=N1	REAL250005014909	0	33	0.0	-22.18	279.08	0.29	-21.89
CC(C(=O)NC(C)(C)C)S(=O)(=O)C1=NN=C[N-]1	REAL250005014909	1	32	-1.0	-47.18	275.79	-0.06	-47.24
CC(C(=O)NC(C)(C)C)S(=O)(=O)C1=NC=N[N-]1	REAL250005014909	1	32	-1.0	-47.58	276.38	-0.13	-47.71
CC(C(=O)NC(C)(C)C)S(=O)(=O)C1=N[N-]C=N1	REAL250005014909	1	32	-1.0	-47.61	276.30	-0.13	-47.74
CCC1=CC=C(NC(=O)CS(=O)(=O)C2=NNC=N2)C=C1	REAL250005014910	0	34	0.0	-25.06	304.20	2.45	-22.61
CCC1=CC=C(NC(=O)CS(=O)(=O)C2=NN=C[N-]2)C=C1	REAL250005014910	1	33	-1.0	-48.32	300.23	2.36	-45.96
CCC1=CC=C(NC(=O)CS(=O)(=O)C2=NC=N[N-]2)C=C1	REAL250005014910	1	33	-1.0	-48.72	300.81	2.29	-46.43
CCC1=CC=C(NC(=O)CS(=O)(=O)C2=N[N-]C=N2)C=C1	REAL250005014910	1	33	-1.0	-48.83	300.77	2.28	-46.55
O=S(=O)(CC1=CSC(C2=CC=CO2)=N1)C1=NNC=N1	REAL250005014911	0	27	0.0	-22.90	275.09	1.55	-21.35
O=S(=O)(CC1=CSC(C2=CC=CO2)=N1)C1=NN=C[N-]1	REAL250005014911	1	26	-1.0	-49.75	271.12	1.47	-48.28
O=S(=O)(CC1=CSC(C2=CC=CO2)=N1)C1=N[N-]C=N1	REAL250005014911	1	26	-1.0	-50.01	271.66	1.38	-48.63
CC1=CC=C(NC(=O)CS(=O)(=O)C2=NNC=N2)C(C)=C1	REAL250005014912	0	34	0.0	-25.14	300.26	2.53	-22.61
CC1=CC=C(NC(=O)CS(=O)(=O)C2=NN=C[N-]2)C(C)=C1	REAL250005014912	1	33	-1.0	-48.51	297.26	2.47	-46.04
CC1=CC=C(NC(=O)CS(=O)(=O)C2=NC=N[N-]2)C(C)=C1	REAL250005014912	1	33	-1.0	-48.92	297.84	2.41	-46.51
CC1=CC=C(NC(=O)CS(=O)(=O)C2=N[N-]C=N2)C(C)=C1	REAL250005014912	1	33	-1.0	-48.92	297.81	2.40	-46.52
O=S(=O)(CC1=CC(C2=CC=CC=C2)=NO1)C1=NNC=N1	REAL250005014913	0	30	0.0	-21.44	282.66	3.90	-17.54
O=S(=O)(CC1=CC(C2=CC=CC=C2)=NO1)C1=NN=C[N-]1	REAL250005014913	1	29	-1.0	-43.96	278.69	3.81	-40.15
O=S(=O)(CC1=CC(C2=CC=CC=C2)=NO1)C1=NC=N[N-]1	REAL250005014913	1	29	-1.0	-44.65	279.27	3.74	-40.91
O=S(=O)(CC1=CC(C2=CC=CC=C2)=NO1)C1=N[N-]C=N1	REAL250005014913	1	29	-1.0	-44.65	279.24	3.72	-40.93
O=S(=O)(CC1=CC=C(Cl)C=C1Cl)C1=NNC=N1	REAL250005014914	0	24	0.0	-16.07	257.91	3.72	-12.35
O=S(=O)(CC1=CC=C(Cl)C=C1Cl)C1=NN=C[N-]1	REAL250005014914	1	23	-1.0	-40.98	253.94	3.62	-37.36
O=S(=O)(CC1=CC=C(Cl)C=C1Cl)C1=N[N-]C=N1	REAL250005014914	1	23	-1.0	-41.38	254.49	3.54	-37.84
O=S(=O)(CC1=CC=C(Cl)C(Cl)=C1)C1=NNC=N1	REAL250005014915	0	24	0.0	-17.54	259.62	3.72	-13.82
O=S(=O)(CC1=CC=C(Cl)C(Cl)=C1)C1=NN=C[N-]1	REAL250005014915	1	23	-1.0	-40.78	255.65	3.62	-37.16
O=S(=O)(CC1=CC=C(Cl)C(Cl)=C1)C1=N[N-]C=N1	REAL250005014915	1	23	-1.0	-41.38	256.19	3.54	-37.84
O=C(CCS(=O)(=O)C1=NNC=N1)NC1=CC=CC=C1	REAL250005014916	0	31	0.0	-20.72	282.71	1.81	-18.91
O=C(CCS(=O)(=O)C1=NN=C[N-]1)NC1=CC=CC=C1	REAL250005014916	1	30	-1.0	-48.10	279.01	1.71	-46.39
O=C(CCS(=O)(=O)C1=N[N-]C=N1)NC1=CC=CC=C1	REAL250005014916	1	30	-1.0	-48.66	279.56	1.63	-47.03
O=C(CCS(=O)(=O)C1=NNC=N1)NC1=CC=CC(F)=C1	REAL250005014917	0	31	0.0	-22.98	289.39	1.87	-21.11
O=C(CCS(=O)(=O)C1=NN=C[N-]1)NC1=CC=CC(F)=C1	REAL250005014917	1	30	-1.0	-50.70	285.42	1.78	-48.92
O=C(CCS(=O)(=O)C1=N[N-]C=N1)NC1=CC=CC(F)=C1	REAL250005014917	1	30	-1.0	-51.31	285.97	1.71	-49.60
O=C(CCS(=O)(=O)C1=NNC=N1)NC1=CC=CC=C1F	REAL250005014918	0	31	0.0	-19.59	287.81	1.93	-17.66
O=C(CCS(=O)(=O)C1=NN=C[N-]1)NC1=CC=CC=C1F	REAL250005014918	1	30	-1.0	-46.50	284.65	1.82	-44.68
O=C(CCS(=O)(=O)C1=N[N-]C=N1)NC1=CC=CC=C1F	REAL250005014918	1	30	-1.0	-47.00	285.20	1.75	-45.25
CC1=CC=CC=C1CNC(=O)CS(=O)(=O)C1=NNC=N1	REAL250005014919	0	34	0.0	-23.02	304.25	1.93	-21.09
CC1=CC=CC=C1CNC(=O)CS(=O)(=O)C1=NN=C[N-]1	REAL250005014919	1	33	-1.0	-46.39	300.28	1.84	-44.55
CC1=CC=CC=C1CNC(=O)CS(=O)(=O)C1=N[N-]C=N1	REAL250005014919	1	33	-1.0	-46.90	300.82	1.76	-45.14
CC(C)(C)C1=NC(CS(=O)(=O)C2=NNC=N2)=NO1	REAL250005014920	0	31	0.0	-19.14	281.13	0.06	-19.08
CC(C)(C)C1=NC(CS(=O)(=O)C2=NN=C[N-]2)=NO1	REAL250005014920	1	30	-1.0	-44.48	277.16	-0.04	-44.52
CC(C)(C)C1=NC(CS(=O)(=O)C2=NC=N[N-]2)=NO1	REAL250005014920	1	30	-1.0	-44.83	277.74	-0.10	-44.93
CC(C)(C)C1=NC(CS(=O)(=O)C2=N[N-]C=N2)=NO1	REAL250005014920	1	30	-1.0	-44.85	277.71	-0.12	-44.97
O=S(=O)(CC1=NOC(C2=CSC=C2)=N1)C1=NNC=N1	REAL250005014921	0	26	0.0	-19.63	269.22	0.15	-19.48
O=S(=O)(CC1=NOC(C2=CSC=C2)=N1)C1=NN=C[N-]1	REAL250005014921	1	25	-1.0	-44.89	265.25	0.06	-44.83
O=S(=O)(CC1=NOC(C2=CSC=C2)=N1)C1=NC=N[N-]1	REAL250005014921	1	25	-1.0	-45.25	265.83	-0.02	-45.27
O=S(=O)(CC1=NOC(C2=CSC=C2)=N1)C1=N[N-]C=N1	REAL250005014921	1	25	-1.0	-45.28	265.80	-0.03	-45.31
CN1C(=O)C=C(CS(=O)(=O)C2=NNC=N2)N(C)C1=O	REAL250005014922	0	30	0.0	-22.75	265.89	0.86	-21.89
CN1C(=O)C=C(CS(=O)(=O)C2=NN=C[N-]2)N(C)C1=O	REAL250005014922	1	29	-1.0	-40.84	261.70	0.78	-40.06
CN1C(=O)C=C(CS(=O)(=O)C2=N[N-]C=N2)N(C)C1=O	REAL250005014922	1	29	-1.0	-41.34	262.25	0.69	-40.65
O=S(=O)(CC1=NC(C2=CC=CO2)=NO1)C1=NNC=N1	REAL250005014923	0	26	0.0	-22.67	260.08	-0.60	-23.27
O=S(=O)(CC1=NC(C2=CC=CO2)=NO1)C1=NN=C[N-]1	REAL250005014923	1	25	-1.0	-44.25	256.11	-0.69	-44.94
O=S(=O)(CC1=NC(C2=CC=CO2)=NO1)C1=NC=N[N-]1	REAL250005014923	1	25	-1.0	-44.74	256.68	-0.76	-45.50
O=S(=O)(CC1=NC(C2=CC=CO2)=NO1)C1=N[N-]C=N1	REAL250005014923	1	25	-1.0	-44.73	256.65	-0.77	-45.50
O=S(=O)(CC1=CC=C(Cl)C=C1)C1=NNC=N1	REAL250005014924	0	24	0.0	-16.94	244.43	3.28	-13.66
O=S(=O)(CC1=CC=C(Cl)C=C1)C1=NN=C[N-]1	REAL250005014924	1	23	-1.0	-41.13	240.46	3.19	-37.94
O=S(=O)(CC1=CC=C(Cl)C=C1)C1=N[N-]C=N1	REAL250005014924	1	23	-1.0	-41.68	241.00	3.10	-38.58
CC1=CC=C(C)C(CS(=O)(=O)C2=NNC=N2)=C1	REAL250005014925	0	30	0.0	-16.63	263.44	4.07	-12.56
CC1=CC=C(C)C(CS(=O)(=O)C2=NN=C[N-]2)=C1	REAL250005014925	1	29	-1.0	-43.66	259.48	3.97	-39.69
CC1=CC=C(C)C(CS(=O)(=O)C2=N[N-]C=N2)=C1	REAL250005014925	1	29	-1.0	-44.10	260.02	3.90	-40.20
O=C(CS(=O)(=O)C1=NNC=N1)NCC1=CC=CO1	REAL250005014926	0	28	0.0	-23.85	267.87	-0.74	-24.59
O=C(CS(=O)(=O)C1=NN=C[N-]1)NCC1=CC=CO1	REAL250005014926	1	27	-1.0	-47.16	263.90	-0.84	-48.00
O=C(CS(=O)(=O)C1=N[N-]C=N1)NCC1=CC=CO1	REAL250005014926	1	27	-1.0	-47.57	264.45	-0.92	-48.49
CCOC1=CC=CC=C1CS(=O)(=O)C1=NNC=N1	REAL250005014927	0	31	0.0	-18.31	277.73	3.05	-15.26
CCOC1=CC=CC=C1CS(=O)(=O)C1=NN=C[N-]1	REAL250005014927	1	30	-1.0	-47.43	273.76	2.96	-44.47
CCOC1=CC=CC=C1CS(=O)(=O)C1=N[N-]C=N1	REAL250005014927	1	30	-1.0	-47.85	274.30	2.88	-44.97
O=S(=O)(CC1=CC=CC=C1C(F)(F)F)C1=NNC=N1	REAL250005014928	0	27	0.0	-17.68	252.33	3.85	-13.83
O=S(=O)(CC1=CC=CC=C1C(F)(F)F)C1=NN=C[N-]1	REAL250005014928	1	26	-1.0	-45.60	248.34	3.74	-41.86
O=S(=O)(CC1=CC=CC=C1C(F)(F)F)C1=N[N-]C=N1	REAL250005014928	1	26	-1.0	-45.90	248.89	3.68	-42.22
O=C(CS(=O)(=O)C1=NNC=N1)N1CCCCC1	REAL250005014929	0	31	0.0	-23.84	264.93	1.32	-22.52
O=C(CS(=O)(=O)C1=NN=C[N-]1)N1CCCCC1	REAL250005014929	1	30	-1.0	-47.23	260.96	1.24	-45.99
O=C(CS(=O)(=O)C1=N[N-]C=N1)N1CCCCC1	REAL250005014929	1	30	-1.0	-47.72	261.51	1.17	-46.55
O=S(=O)(CC1=CC=CC(C(F)(F)F)=C1)C1=NNC=N1	REAL250005014930	0	27	0.0	-18.23	266.41	3.75	-14.48
O=S(=O)(CC1=CC=CC(C(F)(F)F)=C1)C1=NN=C[N-]1	REAL250005014930	1	26	-1.0	-42.94	262.45	3.66	-39.28
O=S(=O)(CC1=CC=CC(C(F)(F)F)=C1)C1=N[N-]C=N1	REAL250005014930	1	26	-1.0	-43.36	262.99	3.58	-39.78
CC(C)N(C(=O)CS(=O)(=O)C1=NNC=N1)C(C)C	REAL250005014931	0	36	0.0	-22.70	297.20	2.29	-20.41
CC(C)N(C(=O)CS(=O)(=O)C1=NN=C[N-]1)C(C)C	REAL250005014931	1	35	-1.0	-47.00	293.23	2.19	-44.81
CC(C)N(C(=O)CS(=O)(=O)C1=N[N-]C=N1)C(C)C	REAL250005014931	1	35	-1.0	-47.39	293.78	2.11	-45.28
O=C(CS(=O)(=O)C1=NNC=N1)NCC1CCCCC1	REAL250005014932	0	37	0.0	-23.32	309.22	1.54	-21.78
O=C(CS(=O)(=O)C1=NN=C[N-]1)NCC1CCCCC1	REAL250005014932	1	36	-1.0	-46.37	305.25	1.44	-44.93
O=C(CS(=O)(=O)C1=N[N-]C=N1)NCC1CCCCC1	REAL250005014932	1	36	-1.0	-46.74	305.80	1.36	-45.38
COC1=CC=C(Cl)C=C1CS(=O)(=O)C1=NNC=N1	REAL250005014933	0	28	0.0	-17.83	272.60	2.63	-15.20
COC1=CC=C(Cl)C=C1CS(=O)(=O)C1=NN=C[N-]1	REAL250005014933	1	27	-1.0	-45.33	268.63	2.55	-42.78
COC1=CC=C(Cl)C=C1CS(=O)(=O)C1=N[N-]C=N1	REAL250005014933	1	27	-1.0	-45.80	269.17	2.46	-43.34
CC1=CC(NC(=O)C(C)S(=O)(=O)C2=NNC=N2)=NO1	REAL250005014934	0	30	0.0	-22.22	275.39	1.08	-21.14
CC1=CC(NC(=O)C(C)S(=O)(=O)C2=NN=C[N-]2)=NO1	REAL250005014934	1	29	-1.0	-44.79	271.49	0.98	-43.81
CC1=CC(NC(=O)C(C)S(=O)(=O)C2=N[N-]C=N2)=NO1	REAL250005014934	1	29	-1.0	-45.20	271.98	0.93	-44.27
O=S(=O)(CC1=CC=C(C(F)(F)F)C=C1)C1=NNC=N1	REAL250005014935	0	27	0.0	-17.59	266.43	3.76	-13.83
O=S(=O)(CC1=CC=C(C(F)(F)F)C=C1)C1=NN=C[N-]1	REAL250005014935	1	26	-1.0	-40.96	262.47	3.67	-37.29
O=S(=O)(CC1=CC=C(C(F)(F)F)C=C1)C1=N[N-]C=N1	REAL250005014935	1	26	-1.0	-41.47	263.02	3.59	-37.88
CC1=CC(NC(=O)CS(=O)(=O)C2=NNC=N2)=NO1	REAL250005014936	0	27	0.0	-24.07	257.37	0.20	-23.87
CC1=CC(NC(=O)CS(=O)(=O)C2=NN=C[N-]2)=NO1	REAL250005014936	1	26	-1.0	-46.05	253.40	0.10	-45.95
CC1=CC(NC(=O)CS(=O)(=O)C2=N[N-]C=N2)=NO1	REAL250005014936	1	26	-1.0	-46.55	253.95	0.02	-46.53
COC1=CC=CC=C1CS(=O)(=O)C1=NNC=N1	REAL250005014937	0	28	0.0	-18.43	255.87	2.13	-16.30
COC1=CC=CC=C1CS(=O)(=O)C1=NN=C[N-]1	REAL250005014937	1	27	-1.0	-47.21	251.90	2.03	-45.18
COC1=CC=CC=C1CS(=O)(=O)C1=N[N-]C=N1	REAL250005014937	1	27	-1.0	-47.64	252.44	1.95	-45.69
CCC(C)(C)NC(=O)C(C)S(=O)(=O)C1=NNC=N1	REAL250005014938	0	36	0.0	-22.27	293.92	0.55	-21.72
CCC(C)(C)NC(=O)C(C)S(=O)(=O)C1=NN=C[N-]1	REAL250005014938	1	35	-1.0	-46.94	290.02	0.44	-46.50
CCC(C)(C)NC(=O)C(C)S(=O)(=O)C1=NC=N[N-]1	REAL250005014938	1	35	-1.0	-47.27	290.61	0.38	-46.89
CCC(C)(C)NC(=O)C(C)S(=O)(=O)C1=N[N-]C=N1	REAL250005014938	1	35	-1.0	-47.32	290.52	0.37	-46.95
CCN(CC)C(=O)C(C)S(=O)(=O)C1=NNC=N1	REAL250005014939	0	33	0.0	-22.67	280.21	1.99	-20.68
CCN(CC)C(=O)C(C)S(=O)(=O)C1=NN=C[N-]1	REAL250005014939	1	32	-1.0	-47.36	274.19	1.51	-45.85
CCN(CC)C(=O)C(C)S(=O)(=O)C1=NC=N[N-]1	REAL250005014939	1	32	-1.0	-47.66	274.77	1.45	-46.21
CCN(CC)C(=O)C(C)S(=O)(=O)C1=N[N-]C=N1	REAL250005014939	1	32	-1.0	-47.76	274.70	1.44	-46.32
CC(C(=O)NCC(F)(F)F)S(=O)(=O)C1=NNC=N1	REAL250005014940	0	27	0.0	-21.13	265.19	-0.80	-21.93
CC(C(=O)NCC(F)(F)F)S(=O)(=O)C1=NN=C[N-]1	REAL250005014940	1	26	-1.0	-43.88	260.65	-0.59	-44.47
CC(C(=O)NCC(F)(F)F)S(=O)(=O)C1=NC=N[N-]1	REAL250005014940	1	26	-1.0	-44.35	261.18	-0.64	-44.99
CC(C(=O)NCC(F)(F)F)S(=O)(=O)C1=N[N-]C=N1	REAL250005014940	1	26	-1.0	-44.33	261.15	-0.65	-44.98
O=S(=O)(CCCOC1=CC=C(F)C=C1)C1=NNC=N1	REAL250005014941	0	31	0.0	-19.28	285.58	3.19	-16.09
O=S(=O)(CCCOC1=CC=C(F)C=C1)C1=NN=C[N-]1	REAL250005014941	1	30	-1.0	-42.65	281.61	3.10	-39.55
O=S(=O)(CCCOC1=CC=C(F)C=C1)C1=N[N-]C=N1	REAL250005014941	1	30	-1.0	-43.20	282.15	3.02	-40.18
O=C(CS(=O)(=O)C1=NNC=N1)NC1CCCCCC1	REAL250005014942	0	37	0.0	-24.12	301.37	1.26	-22.86
O=C(CS(=O)(=O)C1=NN=C[N-]1)NC1CCCCCC1	REAL250005014942	1	36	-1.0	-47.86	297.40	1.16	-46.70
O=C(CS(=O)(=O)C1=N[N-]C=N1)NC1CCCCCC1	REAL250005014942	1	36	-1.0	-48.24	297.94	1.08	-47.16
CCCC(C)NC(=O)C(C)S(=O)(=O)C1=NNC=N1	REAL250005014943	0	36	0.0	-22.80	308.62	1.30	-21.50
CCCC(C)NC(=O)C(C)S(=O)(=O)C1=NN=C[N-]1	REAL250005014943	1	35	-1.0	-47.19	304.72	1.19	-46.00
CCCC(C)NC(=O)C(C)S(=O)(=O)C1=NC=N[N-]1	REAL250005014943	1	35	-1.0	-47.57	305.31	1.12	-46.45
CCCC(C)NC(=O)C(C)S(=O)(=O)C1=N[N-]C=N1	REAL250005014943	1	35	-1.0	-47.63	305.22	1.12	-46.51
O=C(CS(=O)(=O)C1=NNC=N1)NCC1=CC=CC=C1F	REAL250005014944	0	31	0.0	-24.27	292.81	1.15	-23.12
O=C(CS(=O)(=O)C1=NN=C[N-]1)NCC1=CC=CC=C1F	REAL250005014944	1	30	-1.0	-48.34	288.82	1.06	-47.28
O=C(CS(=O)(=O)C1=N[N-]C=N1)NCC1=CC=CC=C1F	REAL250005014944	1	30	-1.0	-48.74	289.37	0.98	-47.76
CC(C)C1=NC(CS(=O)(=O)C2=NNC=N2)=CS1	REAL250005014945	0	29	0.0	-18.73	275.49	1.76	-16.97
CC(C)C1=NC(CS(=O)(=O)C2=NN=C[N-]2)=CS1	REAL250005014945	1	28	-1.0	-45.30	271.52	1.66	-43.64
CC(C)C1=NC(CS(=O)(=O)C2=N[N-]C=N2)=CS1	REAL250005014945	1	28	-1.0	-45.64	272.06	1.59	-44.05
O=C(CCS(=O)(=O)C1=NNC=N1)NC1=CC=C(F)C=C1	REAL250005014946	0	31	0.0	-21.28	289.13	1.88	-19.40
O=C(CCS(=O)(=O)C1=NN=C[N-]1)NC1=CC=C(F)C=C1	REAL250005014946	1	30	-1.0	-47.67	285.16	1.78	-45.89
O=C(CCS(=O)(=O)C1=N[N-]C=N1)NC1=CC=C(F)C=C1	REAL250005014946	1	30	-1.0	-48.23	285.71	1.71	-46.52
NC(=O)C1=CC=CC(CS(=O)(=O)C2=NNC=N2)=C1	REAL250005014947	0	28	0.0	-24.87	262.25	-0.48	-25.35
NC(=O)C1=CC=CC(CS(=O)(=O)C2=NN=C[N-]2)=C1	REAL250005014947	1	27	-1.0	-52.34	258.28	-0.58	-52.92
NC(=O)C1=CC=CC(CS(=O)(=O)C2=N[N-]C=N2)=C1	REAL250005014947	1	27	-1.0	-52.66	258.82	-0.65	-53.31
O=S(=O)(CC1=CC=CC=C1OC(F)F)C1=NNC=N1	REAL250005014948	0	28	0.0	-19.64	265.62	2.40	-17.24
O=S(=O)(CC1=CC=CC=C1OC(F)F)C1=NN=C[N-]1	REAL250005014948	1	27	-1.0	-45.87	261.65	2.30	-43.57
O=S(=O)(CC1=CC=CC=C1OC(F)F)C1=N[N-]C=N1	REAL250005014948	1	27	-1.0	-46.34	262.20	2.22	-44.12
O=S(=O)(CC1=NOC(C2=CC=CS2)=C1)C1=NNC=N1	REAL250005014949	0	27	0.0	-19.30	274.66	2.94	-16.36
O=S(=O)(CC1=NOC(C2=CC=CS2)=C1)C1=NN=C[N-]1	REAL250005014949	1	26	-1.0	-44.26	270.69	2.84	-41.42
O=S(=O)(CC1=NOC(C2=CC=CS2)=C1)C1=N[N-]C=N1	REAL250005014949	1	26	-1.0	-44.66	271.24	2.76	-41.90
O=S(=O)(CC1=NOC(C2=CC=CS2)=N1)C1=NNC=N1	REAL250005014950	0	26	0.0	-19.92	269.16	0.25	-19.67
O=S(=O)(CC1=NOC(C2=CC=CS2)=N1)C1=NN=C[N-]1	REAL250005014950	1	25	-1.0	-45.20	265.19	0.15	-45.05
O=S(=O)(CC1=NOC(C2=CC=CS2)=N1)C1=NC=N[N-]1	REAL250005014950	1	25	-1.0	-45.63	265.77	0.09	-45.54
O=S(=O)(CC1=NOC(C2=CC=CS2)=N1)C1=N[N-]C=N1	REAL250005014950	1	25	-1.0	-45.67	265.74	0.08	-45.59
CC1CCCN(C(=O)CS(=O)(=O)C2=NNC=N2)C1	REAL250005014951	0	34	0.0	-23.88	285.75	1.91	-21.97
CC1CCCN(C(=O)CS(=O)(=O)C2=NN=C[N-]2)C1	REAL250005014951	1	33	-1.0	-47.25	281.77	1.82	-45.43
CC1CCCN(C(=O)CS(=O)(=O)C2=N[N-]C=N2)C1	REAL250005014951	1	33	-1.0	-47.67	282.31	1.74	-45.93
CC1CCN(C(=O)CS(=O)(=O)C2=NNC=N2)CC1	REAL250005014952	0	34	0.0	-23.82	285.73	1.93	-21.89
CC1CCN(C(=O)CS(=O)(=O)C2=NN=C[N-]2)CC1	REAL250005014952	1	33	-1.0	-47.13	281.76	1.84	-45.29
CC1CCN(C(=O)CS(=O)(=O)C2=N[N-]C=N2)CC1	REAL250005014952	1	33	-1.0	-47.50	282.30	1.75	-45.75
O=S(=O)(CCOC1=CC=CC=C1)C1=NNC=N1	REAL250005014953	0	28	0.0	-16.59	257.67	2.34	-14.25
O=S(=O)(CCOC1=CC=CC=C1)C1=NN=C[N-]1	REAL250005014953	1	27	-1.0	-41.49	253.70	2.24	-39.25
O=S(=O)(CCOC1=CC=CC=C1)C1=N[N-]C=N1	REAL250005014953	1	27	-1.0	-42.04	254.24	2.16	-39.88
O=S(=O)(CC1=NC(C2CC2)=NO1)C1=NNC=N1	REAL250005014954	0	26	0.0	-19.68	250.66	-0.15	-19.83
O=S(=O)(CC1=NC(C2CC2)=NO1)C1=NN=C[N-]1	REAL250005014954	1	25	-1.0	-41.36	246.69	-0.24	-41.60
O=S(=O)(CC1=NC(C2CC2)=NO1)C1=NC=N[N-]1	REAL250005014954	1	25	-1.0	-41.85	247.27	-0.31	-42.16
O=S(=O)(CC1=NC(C2CC2)=NO1)C1=N[N-]C=N1	REAL250005014954	1	25	-1.0	-41.80	247.24	-0.32	-42.12
CC(C)(C)C1=CC=C(CS(=O)(=O)C2=NNC=N2)C=C1	REAL250005014955	0	36	0.0	-16.70	303.90	5.08	-11.62
CC(C)(C)C1=CC=C(CS(=O)(=O)C2=NN=C[N-]2)C=C1	REAL250005014955	1	35	-1.0	-43.08	299.93	4.99	-38.09
CC(C)(C)C1=CC=C(CS(=O)(=O)C2=N[N-]C=N2)C=C1	REAL250005014955	1	35	-1.0	-43.56	300.48	4.91	-38.65
CCCN(CCC)C(=O)CS(=O)(=O)C1=NNC=N1	REAL250005014956	0	36	0.0	-23.32	308.28	2.71	-20.61
CCCN(CCC)C(=O)CS(=O)(=O)C1=NN=C[N-]1	REAL250005014956	1	35	-1.0	-47.34	304.29	2.61	-44.73
CCCN(CCC)C(=O)CS(=O)(=O)C1=N[N-]C=N1	REAL250005014956	1	35	-1.0	-47.77	304.84	2.53	-45.24
O=C(CS(=O)(=O)C1=NNC=N1)N1CCCCCC1	REAL250005014957	0	34	0.0	-23.69	278.55	2.27	-21.42
O=C(CS(=O)(=O)C1=NN=C[N-]1)N1CCCCCC1	REAL250005014957	1	33	-1.0	-47.52	274.62	2.18	-45.34
O=C(CS(=O)(=O)C1=N[N-]C=N1)N1CCCCCC1	REAL250005014957	1	33	-1.0	-47.92	275.17	2.09	-45.83
CN(CC1=CC=CC=C1)C(=O)CS(=O)(=O)C1=NNC=N1	REAL250005014958	0	34	0.0	-25.82	304.32	3.27	-22.55
CN(CC1=CC=CC=C1)C(=O)CS(=O)(=O)C1=NN=C[N-]1	REAL250005014958	1	33	-1.0	-50.11	300.02	3.17	-46.94
CN(CC1=CC=CC=C1)C(=O)CS(=O)(=O)C1=N[N-]C=N1	REAL250005014958	1	33	-1.0	-50.51	300.57	3.09	-47.42
O=C(CS(=O)(=O)C1=NNC=N1)N1CCNC(=O)C1	REAL250005014959	0	29	0.0	-26.41	262.29	-2.60	-29.01
O=C(CS(=O)(=O)C1=N[N-]C=N1)N1CCNC(=O)C1	REAL250005014959	1	28	-1.0	-50.39	258.86	-2.79	-53.18
CCCCCNC(=O)CS(=O)(=O)C1=NNC=N1	REAL250005014960	0	33	0.0	-23.70	291.71	0.44	-23.26
CCCCCNC(=O)CS(=O)(=O)C1=NN=C[N-]1	REAL250005014960	1	32	-1.0	-46.75	287.74	0.34	-46.41
CCCCCNC(=O)CS(=O)(=O)C1=N[N-]C=N1	REAL250005014960	1	32	-1.0	-47.26	288.28	0.26	-47.00
O=C(CS(=O)(=O)C1=NNC=N1)NCC1CCCO1	REAL250005014961	0	32	0.0	-23.68	284.27	-1.59	-25.27
O=C(CS(=O)(=O)C1=NN=C[N-]1)NCC1CCCO1	REAL250005014961	1	31	-1.0	-47.78	280.30	-1.68	-49.46
O=C(CS(=O)(=O)C1=N[N-]C=N1)NCC1CCCO1	REAL250005014961	1	31	-1.0	-48.21	280.85	-1.76	-49.97
CCN(C(=O)CS(=O)(=O)C1=NNC=N1)C1=CC=CC=C1	REAL250005014962	0	34	0.0	-25.07	302.66	3.61	-21.46
CCN(C(=O)CS(=O)(=O)C1=NN=C[N-]1)C1=CC=CC=C1	REAL250005014962	1	33	-1.0	-48.49	298.69	3.51	-44.98
CCN(C(=O)CS(=O)(=O)C1=N[N-]C=N1)C1=CC=CC=C1	REAL250005014962	1	33	-1.0	-48.85	299.23	3.43	-45.42
CCCCCCNC(=O)CS(=O)(=O)C1=NNC=N1	REAL250005014963	0	36	0.0	-23.71	313.20	1.22	-22.49
CCCCCCNC(=O)CS(=O)(=O)C1=NN=C[N-]1	REAL250005014963	1	35	-1.0	-46.76	309.23	1.12	-45.64
CCCCCCNC(=O)CS(=O)(=O)C1=N[N-]C=N1	REAL250005014963	1	35	-1.0	-47.25	309.78	1.04	-46.21
CCCCCC(C)NC(=O)CS(=O)(=O)C1=NNC=N1	REAL250005014964	0	39	0.0	-23.62	332.96	2.22	-21.40
CCCCCC(C)NC(=O)CS(=O)(=O)C1=NN=C[N-]1	REAL250005014964	1	38	-1.0	-47.31	328.99	2.13	-45.18
CCCCCC(C)NC(=O)CS(=O)(=O)C1=N[N-]C=N1	REAL250005014964	1	38	-1.0	-47.78	329.54	2.05	-45.73
CC1CN(C(=O)CS(=O)(=O)C2=NNC=N2)CC(C)O1	REAL250005014965	0	35	0.0	-24.07	298.46	0.38	-23.69
CC1CN(C(=O)CS(=O)(=O)C2=NN=C[N-]2)CC(C)O1	REAL250005014965	1	34	-1.0	-46.11	294.49	0.28	-45.83
CC1CN(C(=O)CS(=O)(=O)C2=N[N-]C=N2)CC(C)O1	REAL250005014965	1	34	-1.0	-46.47	295.04	0.21	-46.26
CCCCC1=NOC(CS(=O)(=O)C2=NNC=N2)=N1	REAL250005014966	0	31	0.0	-19.09	283.75	0.50	-18.59
CCCCC1=NOC(CS(=O)(=O)C2=NN=C[N-]2)=N1	REAL250005014966	1	30	-1.0	-40.66	279.78	0.41	-40.25
CCCCC1=NOC(CS(=O)(=O)C2=NC=N[N-]2)=N1	REAL250005014966	1	30	-1.0	-41.18	280.36	0.34	-40.84
CCCCC1=NOC(CS(=O)(=O)C2=N[N-]C=N2)=N1	REAL250005014966	1	30	-1.0	-41.16	280.33	0.32	-40.84
CC(C)C1=NOC(CS(=O)(=O)C2=NNC=N2)=N1	REAL250005014967	0	28	0.0	-19.18	261.57	-0.59	-19.77
CC(C)C1=NOC(CS(=O)(=O)C2=NN=C[N-]2)=N1	REAL250005014967	1	27	-1.0	-40.82	257.60	-0.68	-41.50
CC(C)C1=NOC(CS(=O)(=O)C2=NC=N[N-]2)=N1	REAL250005014967	1	27	-1.0	-41.31	258.18	-0.75	-42.06
CC(C)C1=NOC(CS(=O)(=O)C2=N[N-]C=N2)=N1	REAL250005014967	1	27	-1.0	-41.33	258.15	-0.77	-42.10
COCCCNC(=O)CS(=O)(=O)C1=NNC=N1	REAL250005014968	0	31	0.0	-24.31	282.38	-2.05	-26.36
COCCCNC(=O)CS(=O)(=O)C1=NN=C[N-]1	REAL250005014968	1	30	-1.0	-47.33	278.41	-2.15	-49.48
COCCCNC(=O)CS(=O)(=O)C1=N[N-]C=N1	REAL250005014968	1	30	-1.0	-47.89	278.96	-2.23	-50.12
CC(C(=O)NCC1=CC=CC=C1)S(=O)(=O)C1=NNC=N1	REAL250005014969	0	34	0.0	-21.88	305.14	2.06	-19.82
CC(C(=O)NCC1=CC=CC=C1)S(=O)(=O)C1=NN=C[N-]1	REAL250005014969	1	33	-1.0	-45.89	301.24	1.96	-43.93
CC(C(=O)NCC1=CC=CC=C1)S(=O)(=O)C1=NC=N[N-]1	REAL250005014969	1	33	-1.0	-46.25	301.76	1.92	-44.33
CC(C(=O)NCC1=CC=CC=C1)S(=O)(=O)C1=N[N-]C=N1	REAL250005014969	1	33	-1.0	-46.27	301.73	1.90	-44.37
CC1CCCC(C)N1C(=O)CS(=O)(=O)C1=NNC=N1	REAL250005014970	0	37	0.0	-22.55	295.36	2.53	-20.02
CC1CCCC(C)N1C(=O)CS(=O)(=O)C1=N[N-]C=N1	REAL250005014970	1	36	-1.0	-47.27	291.95	2.35	-44.92
CC1CCCCN1C(=O)CS(=O)(=O)C1=NNC=N1	REAL250005014971	0	34	0.0	-22.99	279.42	1.93	-21.06
CC1CCCCN1C(=O)CS(=O)(=O)C1=NN=C[N-]1	REAL250005014971	1	33	-1.0	-46.96	275.46	1.84	-45.12
CC1CCCCN1C(=O)CS(=O)(=O)C1=N[N-]C=N1	REAL250005014971	1	33	-1.0	-47.41	276.00	1.75	-45.66
CCCC1=NOC(CS(=O)(=O)C2=NNC=N2)=N1	REAL250005014972	0	28	0.0	-19.13	262.25	-0.28	-19.41
CCCC1=NOC(CS(=O)(=O)C2=NN=C[N-]2)=N1	REAL250005014972	1	27	-1.0	-40.34	258.28	-0.37	-40.71
CCCC1=NOC(CS(=O)(=O)C2=NC=N[N-]2)=N1	REAL250005014972	1	27	-1.0	-40.84	258.86	-0.44	-41.28
CCCC1=NOC(CS(=O)(=O)C2=N[N-]C=N2)=N1	REAL250005014972	1	27	-1.0	-40.85	258.83	-0.46	-41.31
CC(C(=O)NCC1CCCO1)S(=O)(=O)C1=NNC=N1	REAL250005014973	0	35	0.0	-22.72	302.29	-0.66	-23.38
CC(C(=O)NCC1CCCO1)S(=O)(=O)C1=NN=C[N-]1	REAL250005014973	1	34	-1.0	-47.44	298.39	-0.76	-48.20
CC(C(=O)NCC1CCCO1)S(=O)(=O)C1=NC=N[N-]1	REAL250005014973	1	34	-1.0	-47.80	298.92	-0.80	-48.60
CC(C(=O)NCC1CCCO1)S(=O)(=O)C1=N[N-]C=N1	REAL250005014973	1	34	-1.0	-47.80	298.88	-0.82	-48.62
CC(C(=O)NC1CCCCC1)S(=O)(=O)C1=NNC=N1	REAL250005014974	0	37	0.0	-22.76	307.51	1.76	-21.00
CC(C(=O)NC1CCCCC1)S(=O)(=O)C1=NN=C[N-]1	REAL250005014974	1	36	-1.0	-47.17	304.22	1.35	-45.82
CC(C(=O)NC1CCCCC1)S(=O)(=O)C1=NC=N[N-]1	REAL250005014974	1	36	-1.0	-47.58	304.81	1.28	-46.30
CC(C(=O)NC1CCCCC1)S(=O)(=O)C1=N[N-]C=N1	REAL250005014974	1	36	-1.0	-47.61	304.73	1.27	-46.34
CC1=CC=CC=C1NC(=O)C(C)S(=O)(=O)C1=NNC=N1	REAL250005014975	0	34	0.0	-23.67	297.53	2.50	-21.17
CC1=CC=CC=C1NC(=O)C(C)S(=O)(=O)C1=NN=C[N-]1	REAL250005014975	1	33	-1.0	-47.79	292.96	2.64	-45.15
CC1=CC=CC=C1NC(=O)C(C)S(=O)(=O)C1=NC=N[N-]1	REAL250005014975	1	33	-1.0	-48.09	293.49	2.59	-45.50
CC1=CC=CC=C1NC(=O)C(C)S(=O)(=O)C1=N[N-]C=N1	REAL250005014975	1	33	-1.0	-48.16	293.45	2.59	-45.57
CC(C(=O)NC1CCCC1)S(=O)(=O)C1=NNC=N1	REAL250005014976	0	34	0.0	-22.40	289.24	1.21	-21.19
CC(C(=O)NC1CCCC1)S(=O)(=O)C1=NN=C[N-]1	REAL250005014976	1	33	-1.0	-47.06	285.98	0.82	-46.24
CC(C(=O)NC1CCCC1)S(=O)(=O)C1=NC=N[N-]1	REAL250005014976	1	33	-1.0	-47.39	286.57	0.74	-46.65
CC(C(=O)NC1CCCC1)S(=O)(=O)C1=N[N-]C=N1	REAL250005014976	1	33	-1.0	-47.46	286.48	0.74	-46.72
CC(C(=O)N1CCCCC1)S(=O)(=O)C1=NNC=N1	REAL250005014977	0	34	0.0	-22.69	281.08	2.15	-20.54
CC(C(=O)N1CCCCC1)S(=O)(=O)C1=NN=C[N-]1	REAL250005014977	1	33	-1.0	-46.93	277.18	2.04	-44.89
CC(C(=O)N1CCCCC1)S(=O)(=O)C1=NC=N[N-]1	REAL250005014977	1	33	-1.0	-47.23	277.71	2.00	-45.23
CC(C(=O)N1CCCCC1)S(=O)(=O)C1=N[N-]C=N1	REAL250005014977	1	33	-1.0	-47.31	277.67	1.98	-45.33
CC(C(=O)N1CCC(C)CC1)S(=O)(=O)C1=NNC=N1	REAL250005014978	0	37	0.0	-22.58	301.34	2.38	-20.20
CC(C(=O)N1CCC(C)CC1)S(=O)(=O)C1=NN=C[N-]1	REAL250005014978	1	36	-1.0	-47.16	297.60	2.27	-44.89
CC(C(=O)N1CCC(C)CC1)S(=O)(=O)C1=NC=N[N-]1	REAL250005014978	1	36	-1.0	-47.45	298.19	2.20	-45.25
CC(C(=O)N1CCC(C)CC1)S(=O)(=O)C1=N[N-]C=N1	REAL250005014978	1	36	-1.0	-47.52	298.11	2.20	-45.32
CC(C(=O)N(C)C1=CC=CC=C1)S(=O)(=O)C1=NNC=N1	REAL250005014979	0	34	0.0	-24.24	297.71	3.54	-20.70
CC(C(=O)N(C)C1=CC=CC=C1)S(=O)(=O)C1=NN=C[N-]1	REAL250005014979	1	33	-1.0	-47.87	293.81	3.44	-44.43
CC(C(=O)N(C)C1=CC=CC=C1)S(=O)(=O)C1=NC=N[N-]1	REAL250005014979	1	33	-1.0	-48.19	294.34	3.39	-44.80
CC(C(=O)N(C)C1=CC=CC=C1)S(=O)(=O)C1=N[N-]C=N1	REAL250005014979	1	33	-1.0	-48.21	294.31	3.38	-44.83
CCC1CCCCN1C(=O)CS(=O)(=O)C1=NNC=N1	REAL250005014980	0	37	0.0	-22.94	297.83	2.55	-20.39
CCC1CCCCN1C(=O)CS(=O)(=O)C1=NN=C[N-]1	REAL250005014980	1	36	-1.0	-47.22	294.09	2.46	-44.76
CCC1CCCCN1C(=O)CS(=O)(=O)C1=N[N-]C=N1	REAL250005014980	1	36	-1.0	-47.61	294.63	2.39	-45.22
CC1CC(C)CN(C(=O)CS(=O)(=O)C2=NNC=N2)C1	REAL250005014981	0	37	0.0	-23.30	306.55	2.48	-20.82
CC1CC(C)CN(C(=O)CS(=O)(=O)C2=NN=C[N-]2)C1	REAL250005014981	1	36	-1.0	-46.80	302.61	2.40	-44.40
CC1CC(C)CN(C(=O)CS(=O)(=O)C2=N[N-]C=N2)C1	REAL250005014981	1	36	-1.0	-47.20	303.16	2.32	-44.88
O=S(=O)(CC1=COC(C2=CC=CC=C2)=N1)C1=NNC=N1	REAL250005014982	0	30	0.0	-21.78	284.36	1.14	-20.64
O=S(=O)(CC1=COC(C2=CC=CC=C2)=N1)C1=NN=C[N-]1	REAL250005014982	1	29	-1.0	-47.61	280.39	1.05	-46.56
O=S(=O)(CC1=COC(C2=CC=CC=C2)=N1)C1=N[N-]C=N1	REAL250005014982	1	29	-1.0	-47.93	280.94	0.97	-46.96
CCC(CC)NC(=O)C(C)S(=O)(=O)C1=NNC=N1	REAL250005014983	0	36	0.0	-22.51	300.97	1.13	-21.38
CCC(CC)NC(=O)C(C)S(=O)(=O)C1=NN=C[N-]1	REAL250005014983	1	35	-1.0	-47.38	297.07	1.02	-46.36
CCC(CC)NC(=O)C(C)S(=O)(=O)C1=NC=N[N-]1	REAL250005014983	1	35	-1.0	-47.76	297.66	0.96	-46.80
CCC(CC)NC(=O)C(C)S(=O)(=O)C1=N[N-]C=N1	REAL250005014983	1	35	-1.0	-47.82	297.57	0.96	-46.86
COCCCNC(=O)C(C)S(=O)(=O)C1=NNC=N1	REAL250005014984	0	34	0.0	-23.23	301.04	-1.43	-24.66
COCCCNC(=O)C(C)S(=O)(=O)C1=NN=C[N-]1	REAL250005014984	1	33	-1.0	-46.94	297.13	-1.54	-48.48
COCCCNC(=O)C(C)S(=O)(=O)C1=NC=N[N-]1	REAL250005014984	1	33	-1.0	-47.41	297.73	-1.60	-49.01
COCCCNC(=O)C(C)S(=O)(=O)C1=N[N-]C=N1	REAL250005014984	1	33	-1.0	-47.44	297.64	-1.60	-49.04
CC(C)CCNC(=O)C(C)S(=O)(=O)C1=NNC=N1	REAL250005014985	0	36	0.0	-22.61	306.43	0.79	-21.82
CC(C)CCNC(=O)C(C)S(=O)(=O)C1=NN=C[N-]1	REAL250005014985	1	35	-1.0	-46.45	302.53	0.69	-45.76
CC(C)CCNC(=O)C(C)S(=O)(=O)C1=NC=N[N-]1	REAL250005014985	1	35	-1.0	-46.81	303.12	0.62	-46.19
CC(C)CCNC(=O)C(C)S(=O)(=O)C1=N[N-]C=N1	REAL250005014985	1	35	-1.0	-46.84	303.03	0.62	-46.22
CCOCCCNC(=O)C(C)S(=O)(=O)C1=NNC=N1	REAL250005014986	0	37	0.0	-23.02	322.89	-0.46	-23.48
CCOCCCNC(=O)C(C)S(=O)(=O)C1=NN=C[N-]1	REAL250005014986	1	36	-1.0	-46.91	318.99	-0.57	-47.48
CCOCCCNC(=O)C(C)S(=O)(=O)C1=NC=N[N-]1	REAL250005014986	1	36	-1.0	-47.33	319.58	-0.63	-47.96
CCOCCCNC(=O)C(C)S(=O)(=O)C1=N[N-]C=N1	REAL250005014986	1	36	-1.0	-47.35	319.49	-0.64	-47.99
COC1=CC=C(C)C=C1CS(=O)(=O)C1=NNC=N1	REAL250005014987	0	31	0.0	-18.32	277.28	2.79	-15.53
COC1=CC=C(C)C=C1CS(=O)(=O)C1=NN=C[N-]1	REAL250005014987	1	30	-1.0	-47.06	273.31	2.70	-44.36
COC1=CC=C(C)C=C1CS(=O)(=O)C1=N[N-]C=N1	REAL250005014987	1	30	-1.0	-47.52	273.85	2.62	-44.90
O=S(=O)(CC1=NOC(C2=CC=CO2)=C1)C1=NNC=N1	REAL250005014988	0	27	0.0	-20.34	265.43	1.94	-18.40
O=S(=O)(CC1=NOC(C2=CC=CO2)=C1)C1=NN=C[N-]1	REAL250005014988	1	26	-1.0	-45.10	261.46	1.84	-43.26
O=S(=O)(CC1=NOC(C2=CC=CO2)=C1)C1=N[N-]C=N1	REAL250005014988	1	26	-1.0	-45.50	262.01	1.77	-43.73
CC(C(=O)NC1=CC=CC=C1)S(=O)(=O)C1=NNC=N1	REAL250005014989	0	31	0.0	-24.08	279.74	1.65	-22.43
CC(C(=O)NC1=CC=CC=C1)S(=O)(=O)C1=NN=C[N-]1	REAL250005014989	1	30	-1.0	-47.40	275.42	1.79	-45.61
CC(C(=O)NC1=CC=CC=C1)S(=O)(=O)C1=NC=N[N-]1	REAL250005014989	1	30	-1.0	-47.69	275.95	1.75	-45.94
CC(C(=O)NC1=CC=CC=C1)S(=O)(=O)C1=N[N-]C=N1	REAL250005014989	1	30	-1.0	-47.75	275.92	1.73	-46.02
O=S(=O)(CC1=CC=C(Cl)S1)C1=NNC=N1	REAL250005014990	0	21	0.0	-16.50	234.97	2.45	-14.05
O=S(=O)(CC1=CC=C(Cl)S1)C1=NN=C[N-]1	REAL250005014990	1	20	-1.0	-40.56	231.00	2.36	-38.20
O=S(=O)(CC1=CC=C(Cl)S1)C1=N[N-]C=N1	REAL250005014990	1	20	-1.0	-41.16	231.54	2.28	-38.88
O=S(=O)(CC1=COC(C2=CC=CS2)=N1)C1=NNC=N1	REAL250005014991	0	27	0.0	-22.10	275.37	0.08	-22.02
O=S(=O)(CC1=COC(C2=CC=CS2)=N1)C1=NN=C[N-]1	REAL250005014991	1	26	-1.0	-47.94	271.41	-0.01	-47.95
O=S(=O)(CC1=COC(C2=CC=CS2)=N1)C1=N[N-]C=N1	REAL250005014991	1	26	-1.0	-48.25	271.95	-0.10	-48.35
O=S(=O)(CC1=NOC(C2=CC=CC=C2)=C1)C1=NNC=N1	REAL250005014992	0	30	0.0	-20.05	282.66	3.81	-16.24
O=S(=O)(CC1=NOC(C2=CC=CC=C2)=C1)C1=NN=C[N-]1	REAL250005014992	1	29	-1.0	-44.69	278.69	3.71	-40.98
O=S(=O)(CC1=NOC(C2=CC=CC=C2)=C1)C1=N[N-]C=N1	REAL250005014992	1	29	-1.0	-45.05	279.24	3.63	-41.42
CC(C(=O)N1CCCCCC1)S(=O)(=O)C1=NNC=N1	REAL250005014993	0	37	0.0	-23.01	293.56	2.73	-20.28
CC(C(=O)N1CCCCCC1)S(=O)(=O)C1=NN=C[N-]1	REAL250005014993	1	36	-1.0	-47.86	289.64	2.63	-45.23
CC(C(=O)N1CCCCCC1)S(=O)(=O)C1=NC=N[N-]1	REAL250005014993	1	36	-1.0	-48.12	290.23	2.57	-45.55
CC(C(=O)N1CCCCCC1)S(=O)(=O)C1=N[N-]C=N1	REAL250005014993	1	36	-1.0	-48.17	290.15	2.57	-45.60
CC1=CC=C(NC(=O)CS(=O)(=O)C2=NNC=N2)C=C1F	REAL250005014994	0	31	0.0	-28.51	287.75	1.72	-26.79
CC1=CC=C(NC(=O)CS(=O)(=O)C2=NN=C[N-]2)C=C1F	REAL250005014994	1	30	-1.0	-51.31	283.78	1.62	-49.69
CC1=CC=C(NC(=O)CS(=O)(=O)C2=NC=N[N-]2)C=C1F	REAL250005014994	1	30	-1.0	-51.69	284.35	1.56	-50.13
CC1=CC=C(NC(=O)CS(=O)(=O)C2=N[N-]C=N2)C=C1F	REAL250005014994	1	30	-1.0	-51.71	284.32	1.56	-50.15
O=C(CS(=O)(=O)C1=NNC=N1)NC1CCCC1	REAL250005014995	0	31	0.0	-23.69	271.23	0.29	-23.40
O=C(CS(=O)(=O)C1=NN=C[N-]1)NC1CCCC1	REAL250005014995	1	30	-1.0	-47.20	267.26	0.19	-47.01
O=C(CS(=O)(=O)C1=N[N-]C=N1)NC1CCCC1	REAL250005014995	1	30	-1.0	-47.64	267.80	0.12	-47.52
CC1=CC=C(NC(=O)CS(=O)(=O)C2=NNC=N2)C=C1C	REAL250005014996	0	34	0.0	-25.30	299.72	2.22	-23.08
CC1=CC=C(NC(=O)CS(=O)(=O)C2=NN=C[N-]2)C=C1C	REAL250005014996	1	33	-1.0	-48.74	295.75	2.12	-46.62
CC1=CC=C(NC(=O)CS(=O)(=O)C2=NC=N[N-]2)C=C1C	REAL250005014996	1	33	-1.0	-49.15	296.33	2.06	-47.09
CC1=CC=C(NC(=O)CS(=O)(=O)C2=N[N-]C=N2)C=C1C	REAL250005014996	1	33	-1.0	-49.16	296.30	2.05	-47.11
NC(=O)C1=CC=C(CS(=O)(=O)C2=NNC=N2)C=C1	REAL250005014997	0	28	0.0	-23.23	262.24	-0.47	-23.70
NC(=O)C1=CC=C(CS(=O)(=O)C2=NN=C[N-]2)C=C1	REAL250005014997	1	27	-1.0	-47.10	258.27	-0.56	-47.66
NC(=O)C1=CC=C(CS(=O)(=O)C2=N[N-]C=N2)C=C1	REAL250005014997	1	27	-1.0	-47.72	258.82	-0.64	-48.36
CN(C(=O)CS(=O)(=O)C1=NNC=N1)C1=CC=CC=C1	REAL250005014998	0	31	0.0	-25.79	283.21	2.77	-23.02
CN(C(=O)CS(=O)(=O)C1=NN=C[N-]1)C1=CC=CC=C1	REAL250005014998	1	30	-1.0	-48.86	279.17	2.67	-46.19
CN(C(=O)CS(=O)(=O)C1=N[N-]C=N1)C1=CC=CC=C1	REAL250005014998	1	30	-1.0	-49.29	279.71	2.61	-46.68
CC1=CC=CC(NC(=O)CS(=O)(=O)C2=NNC=N2)=C1C	REAL250005014999	0	34	0.0	-25.35	296.83	2.45	-22.90
CC1=CC=CC(NC(=O)CS(=O)(=O)C2=NN=C[N-]2)=C1C	REAL250005014999	1	33	-1.0	-48.53	292.86	2.35	-46.18
CC1=CC=CC(NC(=O)CS(=O)(=O)C2=NC=N[N-]2)=C1C	REAL250005014999	1	33	-1.0	-48.95	293.44	2.29	-46.66
CC1=CC=CC(NC(=O)CS(=O)(=O)C2=N[N-]C=N2)=C1C	REAL250005014999	1	33	-1.0	-48.97	293.41	2.27	-46.70
CCC(C)NC(=O)C(C)S(=O)(=O)C1=NNC=N1	REAL250005015000	0	33	0.0	-22.85	287.12	0.52	-22.33
CCC(C)NC(=O)C(C)S(=O)(=O)C1=NN=C[N-]1	REAL250005015000	1	32	-1.0	-47.14	283.22	0.41	-46.73
CCC(C)NC(=O)C(C)S(=O)(=O)C1=NC=N[N-]1	REAL250005015000	1	32	-1.0	-47.58	283.81	0.35	-47.23
CCC(C)NC(=O)C(C)S(=O)(=O)C1=N[N-]C=N1	REAL250005015000	1	32	-1.0	-47.61	283.72	0.35	-47.26
CCCCCNC(=O)C(C)S(=O)(=O)C1=NNC=N1	REAL250005015001	0	36	0.0	-22.63	310.36	1.06	-21.57
CCCCCNC(=O)C(C)S(=O)(=O)C1=NN=C[N-]1	REAL250005015001	1	35	-1.0	-46.38	306.46	0.96	-45.42
CCCCCNC(=O)C(C)S(=O)(=O)C1=NC=N[N-]1	REAL250005015001	1	35	-1.0	-46.80	307.05	0.89	-45.91
CCCCCNC(=O)C(C)S(=O)(=O)C1=N[N-]C=N1	REAL250005015001	1	35	-1.0	-46.87	306.96	0.89	-45.98
CCCCNC(=O)C(C)S(=O)(=O)C1=NNC=N1	REAL250005015002	0	33	0.0	-22.65	288.86	0.28	-22.37
CCCCNC(=O)C(C)S(=O)(=O)C1=NN=C[N-]1	REAL250005015002	1	32	-1.0	-46.44	284.96	0.17	-46.27
CCCCNC(=O)C(C)S(=O)(=O)C1=NC=N[N-]1	REAL250005015002	1	32	-1.0	-46.80	285.55	0.11	-46.69
CCCCNC(=O)C(C)S(=O)(=O)C1=N[N-]C=N1	REAL250005015002	1	32	-1.0	-46.82	285.46	0.11	-46.71
O=S(=O)(CCCC1=CC=CC=C1)C1=NNC=N1	REAL250005015003	0	30	0.0	-17.78	270.69	4.32	-13.46
O=S(=O)(CCCC1=CC=CC=C1)C1=NN=C[N-]1	REAL250005015003	1	29	-1.0	-42.84	266.72	4.22	-38.62
O=S(=O)(CCCC1=CC=CC=C1)C1=N[N-]C=N1	REAL250005015003	1	29	-1.0	-43.35	267.27	4.15	-39.20
O=C(CCS(=O)(=O)C1=NNC=N1)NC1=CC=CC=C1F	REAL250005015004	0	31	0.0	-19.59	287.81	1.93	-17.66
O=C(CCS(=O)(=O)C1=NN=C[N-]1)NC1=CC=CC=C1F	REAL250005015004	1	30	-1.0	-46.50	284.65	1.82	-44.68
O=C(CCS(=O)(=O)C1=N[N-]C=N1)NC1=CC=CC=C1F	REAL250005015004	1	30	-1.0	-47.00	285.20	1.75	-45.25
COC1=CC=CC(NC(=O)CS(=O)(=O)C2=NNC=N2)=C1	REAL250005015005	0	32	0.0	-28.91	290.53	0.31	-28.60
COC1=CC=CC(NC(=O)CS(=O)(=O)C2=NN=C[N-]2)=C1	REAL250005015005	1	31	-1.0	-52.56	286.85	0.21	-52.35
COC1=CC=CC(NC(=O)CS(=O)(=O)C2=NC=N[N-]2)=C1	REAL250005015005	1	31	-1.0	-52.92	287.42	0.14	-52.78
COC1=CC=CC(NC(=O)CS(=O)(=O)C2=N[N-]C=N2)=C1	REAL250005015005	1	31	-1.0	-52.90	287.39	0.13	-52.77
CC1=CC=CC(NC(=O)CS(=O)(=O)C2=NNC=N2)=C1	REAL250005015006	0	31	0.0	-25.07	282.45	1.69	-23.38
CC1=CC=CC(NC(=O)CS(=O)(=O)C2=NN=C[N-]2)=C1	REAL250005015006	1	30	-1.0	-48.86	278.75	1.59	-47.27
CC1=CC=CC(NC(=O)CS(=O)(=O)C2=NC=N[N-]2)=C1	REAL250005015006	1	30	-1.0	-49.24	279.32	1.53	-47.71
CC1=CC=CC(NC(=O)CS(=O)(=O)C2=N[N-]C=N2)=C1	REAL250005015006	1	30	-1.0	-49.28	279.29	1.51	-47.77
CCC1=CC=CC=C1NC(=O)CS(=O)(=O)C1=NNC=N1	REAL250005015007	0	34	0.0	-24.42	299.07	2.63	-21.79
CCC1=CC=CC=C1NC(=O)CS(=O)(=O)C1=NN=C[N-]1	REAL250005015007	1	33	-1.0	-47.78	295.78	2.59	-45.19
CCC1=CC=CC=C1NC(=O)CS(=O)(=O)C1=NC=N[N-]1	REAL250005015007	1	33	-1.0	-48.18	296.36	2.52	-45.66
CCC1=CC=CC=C1NC(=O)CS(=O)(=O)C1=N[N-]C=N1	REAL250005015007	1	33	-1.0	-48.18	296.33	2.52	-45.66
CC1=CC=C(NC(=O)CS(=O)(=O)C2=NNC=N2)C(F)=C1	REAL250005015008	0	31	0.0	-22.62	287.55	1.81	-20.81
CC1=CC=C(NC(=O)CS(=O)(=O)C2=NN=C[N-]2)C(F)=C1	REAL250005015008	1	30	-1.0	-46.18	283.58	1.72	-44.46
CC1=CC=C(NC(=O)CS(=O)(=O)C2=NC=N[N-]2)C(F)=C1	REAL250005015008	1	30	-1.0	-46.62	284.16	1.65	-44.97
CC1=CC=C(NC(=O)CS(=O)(=O)C2=N[N-]C=N2)C(F)=C1	REAL250005015008	1	30	-1.0	-46.65	284.13	1.63	-45.02
CC1=CC=CC(C)=C1NC(=O)CS(=O)(=O)C1=NNC=N1	REAL250005015009	0	34	0.0	-24.87	301.20	2.75	-22.12
CC1=CC=CC(C)=C1NC(=O)CS(=O)(=O)C1=NN=C[N-]1	REAL250005015009	1	33	-1.0	-48.18	297.23	2.65	-45.53
CC1=CC=CC(C)=C1NC(=O)CS(=O)(=O)C1=NC=N[N-]1	REAL250005015009	1	33	-1.0	-48.61	297.80	2.59	-46.02
CC1=CC=CC(C)=C1NC(=O)CS(=O)(=O)C1=N[N-]C=N1	REAL250005015009	1	33	-1.0	-48.61	297.77	2.57	-46.04
O=S(=O)(CC1=CC=CC2=CC=CC=C21)C1=NNC=N1	REAL250005015010	0	30	0.0	-18.59	270.18	4.89	-13.70
O=S(=O)(CC1=CC=CC2=CC=CC=C21)C1=NN=C[N-]1	REAL250005015010	1	29	-1.0	-46.57	266.22	4.80	-41.77
O=S(=O)(CC1=CC=CC2=CC=CC=C21)C1=N[N-]C=N1	REAL250005015010	1	29	-1.0	-47.14	266.76	4.71	-42.43
O=S(=O)(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=NNC=N1	REAL250005015011	0	34	0.0	-18.48	301.91	6.17	-12.31
O=S(=O)(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=NN=C[N-]1	REAL250005015011	1	33	-1.0	-44.38	297.94	6.08	-38.30
O=S(=O)(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=N[N-]C=N1	REAL250005015011	1	33	-1.0	-44.87	298.49	5.99	-38.88
CC1=CC=CC=C1NC(=O)CS(=O)(=O)C1=NNC=N1	REAL250005015012	0	31	0.0	-25.04	278.83	1.86	-23.18
CC1=CC=CC=C1NC(=O)CS(=O)(=O)C1=NN=C[N-]1	REAL250005015012	1	30	-1.0	-48.39	275.86	1.81	-46.58
CC1=CC=CC=C1NC(=O)CS(=O)(=O)C1=NC=N[N-]1	REAL250005015012	1	30	-1.0	-48.80	276.44	1.75	-47.05
CC1=CC=CC=C1NC(=O)CS(=O)(=O)C1=N[N-]C=N1	REAL250005015012	1	30	-1.0	-48.76	276.40	1.74	-47.02
CC1=CC=C(NC(=O)CS(=O)(=O)C2=NNC=N2)C=C1	REAL250005015013	0	31	0.0	-25.28	282.44	1.69	-23.59
CC1=CC=C(NC(=O)CS(=O)(=O)C2=NN=C[N-]2)C=C1	REAL250005015013	1	30	-1.0	-48.62	278.74	1.59	-47.03
CC1=CC=C(NC(=O)CS(=O)(=O)C2=NC=N[N-]2)C=C1	REAL250005015013	1	30	-1.0	-48.97	279.32	1.53	-47.44
CC1=CC=C(NC(=O)CS(=O)(=O)C2=N[N-]C=N2)C=C1	REAL250005015013	1	30	-1.0	-49.04	279.29	1.51	-47.53
N#CC1=CC=CC(NC(=O)CS(=O)(=O)C2=NNC=N2)=C1	REAL250005015014	0	29	0.0	-31.02	281.90	1.41	-29.61
N#CC1=CC=CC(NC(=O)CS(=O)(=O)C2=NN=C[N-]2)=C1	REAL250005015014	1	28	-1.0	-53.67	278.21	1.31	-52.36
N#CC1=CC=CC(NC(=O)CS(=O)(=O)C2=NC=N[N-]2)=C1	REAL250005015014	1	28	-1.0	-54.08	278.79	1.24	-52.84
N#CC1=CC=CC(NC(=O)CS(=O)(=O)C2=N[N-]C=N2)=C1	REAL250005015014	1	28	-1.0	-54.08	278.76	1.22	-52.86
CC1=CC=C(CNC(=O)CS(=O)(=O)C2=NNC=N2)C=C1	REAL250005015015	0	34	0.0	-23.12	308.53	1.81	-21.31
CC1=CC=C(CNC(=O)CS(=O)(=O)C2=NN=C[N-]2)C=C1	REAL250005015015	1	33	-1.0	-46.54	304.56	1.71	-44.83
CC1=CC=C(CNC(=O)CS(=O)(=O)C2=N[N-]C=N2)C=C1	REAL250005015015	1	33	-1.0	-46.97	305.11	1.63	-45.34
O=C(CS(=O)(=O)C1=NNC=N1)NCC1=CC=CS1	REAL250005015016	0	28	0.0	-22.84	277.35	0.23	-22.61
O=C(CS(=O)(=O)C1=NN=C[N-]1)NCC1=CC=CS1	REAL250005015016	1	27	-1.0	-46.21	273.38	0.14	-46.07
O=C(CS(=O)(=O)C1=N[N-]C=N1)NCC1=CC=CS1	REAL250005015016	1	27	-1.0	-46.65	273.93	0.05	-46.60
O=S(=O)(CC1=C(Cl)C=CC=C1Cl)C1=NNC=N1	REAL250005015017	0	24	0.0	-16.34	254.74	3.65	-12.69
O=S(=O)(CC1=C(Cl)C=CC=C1Cl)C1=NN=C[N-]1	REAL250005015017	1	23	-1.0	-44.83	250.77	3.56	-41.27
O=S(=O)(CC1=C(Cl)C=CC=C1Cl)C1=N[N-]C=N1	REAL250005015017	1	23	-1.0	-45.33	251.32	3.47	-41.86
CC1CCCCC1NC(=O)CS(=O)(=O)C1=NNC=N1	REAL250005015018	0	37	0.0	-23.16	304.39	2.06	-21.10
CC1CCCCC1NC(=O)CS(=O)(=O)C1=NN=C[N-]1	REAL250005015018	1	36	-1.0	-47.45	304.84	1.57	-45.88
CC1CCCCC1NC(=O)CS(=O)(=O)C1=N[N-]C=N1	REAL250005015018	1	36	-1.0	-47.86	305.39	1.49	-46.37
C=C(C)CN(CC)C(=O)CS(=O)(=O)C1=NNC=N1	REAL250005015019	0	34	0.0	-23.34	297.21	2.40	-20.94
C=C(C)CN(CC)C(=O)CS(=O)(=O)C1=NN=C[N-]1	REAL250005015019	1	33	-1.0	-47.53	293.24	2.30	-45.23
C=C(C)CN(CC)C(=O)CS(=O)(=O)C1=N[N-]C=N1	REAL250005015019	1	33	-1.0	-47.95	293.79	2.23	-45.72
O=C(CS(=O)(=O)C1=NNC=N1)N1CCC2=CC=CC=C21	REAL250005015020	0	32	0.0	-22.60	281.57	3.02	-19.58
O=C(CS(=O)(=O)C1=NN=C[N-]1)N1CCC2=CC=CC=C21	REAL250005015020	1	31	-1.0	-47.42	277.60	2.93	-44.49
O=C(CS(=O)(=O)C1=N[N-]C=N1)N1CCC2=CC=CC=C21	REAL250005015020	1	31	-1.0	-47.83	278.14	2.85	-44.98
O=C(CS(=O)(=O)C1=NNC=N1)NC1=CC=CC=C1	REAL250005015021	0	28	0.0	-25.27	261.04	1.01	-24.26
O=C(CS(=O)(=O)C1=NN=C[N-]1)NC1=CC=CC=C1	REAL250005015021	1	27	-1.0	-48.40	257.07	0.92	-47.48
O=C(CS(=O)(=O)C1=NC=N[N-]1)NC1=CC=CC=C1	REAL250005015021	1	27	-1.0	-48.86	257.65	0.85	-48.01
O=C(CS(=O)(=O)C1=N[N-]C=N1)NC1=CC=CC=C1	REAL250005015021	1	27	-1.0	-48.88	257.61	0.84	-48.04
O=C(CS(=O)(=O)C1=NNC=N1)NCC1=CC=CC=C1	REAL250005015022	0	31	0.0	-23.16	287.12	1.13	-22.03
O=C(CS(=O)(=O)C1=NN=C[N-]1)NCC1=CC=CC=C1	REAL250005015022	1	30	-1.0	-46.67	283.15	1.04	-45.63
O=C(CS(=O)(=O)C1=N[N-]C=N1)NCC1=CC=CC=C1	REAL250005015022	1	30	-1.0	-47.06	283.69	0.96	-46.10
CC1=CC=C(C)C(NC(=O)CS(=O)(=O)C2=NNC=N2)=C1	REAL250005015023	0	34	0.0	-25.34	301.25	2.59	-22.75
CC1=CC=C(C)C(NC(=O)CS(=O)(=O)C2=NN=C[N-]2)=C1	REAL250005015023	1	33	-1.0	-48.63	296.29	2.43	-46.20
CC1=CC=C(C)C(NC(=O)CS(=O)(=O)C2=NC=N[N-]2)=C1	REAL250005015023	1	33	-1.0	-49.07	296.87	2.37	-46.70
CC1=CC=C(C)C(NC(=O)CS(=O)(=O)C2=N[N-]C=N2)=C1	REAL250005015023	1	33	-1.0	-49.08	296.84	2.36	-46.72
O=C(CS(=O)(=O)C1=NNC=N1)NCCC1=CC=CC=C1	REAL250005015024	0	34	0.0	-25.72	308.62	1.90	-23.82
O=C(CS(=O)(=O)C1=NN=C[N-]1)NCCC1=CC=CC=C1	REAL250005015024	1	33	-1.0	-48.52	304.65	1.80	-46.72
O=C(CS(=O)(=O)C1=N[N-]C=N1)NCCC1=CC=CC=C1	REAL250005015024	1	33	-1.0	-48.98	305.20	1.73	-47.25
N#CC1=CC=C(NC(=O)CS(=O)(=O)C2=NNC=N2)C=C1	REAL250005015025	0	29	0.0	-28.07	281.83	1.42	-26.65
N#CC1=CC=C(NC(=O)CS(=O)(=O)C2=NN=C[N-]2)C=C1	REAL250005015025	1	28	-1.0	-49.33	277.90	1.32	-48.01
N#CC1=CC=C(NC(=O)CS(=O)(=O)C2=NC=N[N-]2)C=C1	REAL250005015025	1	28	-1.0	-49.79	278.48	1.26	-48.53
N#CC1=CC=C(NC(=O)CS(=O)(=O)C2=N[N-]C=N2)C=C1	REAL250005015025	1	28	-1.0	-49.79	278.45	1.24	-48.55
CN(C(=O)CS(=O)(=O)C1=NNC=N1)C1CCCCC1	REAL250005015026	0	37	0.0	-24.37	303.12	2.65	-21.72
CN(C(=O)CS(=O)(=O)C1=NN=C[N-]1)C1CCCCC1	REAL250005015026	1	36	-1.0	-48.01	299.16	2.55	-45.46
CN(C(=O)CS(=O)(=O)C1=N[N-]C=N1)C1CCCCC1	REAL250005015026	1	36	-1.0	-48.38	299.70	2.47	-45.91
O=C(CS(=O)(=O)C1=NNC=N1)NCC(F)(F)F	REAL250005015027	0	24	0.0	-22.60	246.53	-1.42	-24.02
O=C(CS(=O)(=O)C1=NN=C[N-]1)NCC(F)(F)F	REAL250005015027	1	23	-1.0	-44.83	242.56	-1.52	-46.35
O=C(CS(=O)(=O)C1=N[N-]C=N1)NCC(F)(F)F	REAL250005015027	1	23	-1.0	-45.31	243.11	-1.60	-46.91
CC1=CC(C([O-])=CS(=O)(=O)C2=NNC=N2)=C(C)N1C	REAL250005015028	0	32	-1.0	-62.36	284.32	3.41	-58.95
COC1=CC=C(CS(=O)(=O)C2=NNC=N2)C=C1F	REAL250005015029	0	28	0.0	-20.32	263.43	2.13	-18.19
COC1=CC=C(CS(=O)(=O)C2=NN=C[N-]2)C=C1F	REAL250005015029	1	27	-1.0	-44.47	259.46	2.03	-42.44
COC1=CC=C(CS(=O)(=O)C2=N[N-]C=N2)C=C1F	REAL250005015029	1	27	-1.0	-45.11	260.01	1.95	-43.16
CC1=CC=CC(NC(=O)C(C)S(=O)(=O)C2=NNC=N2)=C1	REAL250005015030	0	34	0.0	-23.78	300.73	2.57	-21.21
CC1=CC=CC(NC(=O)C(C)S(=O)(=O)C2=NN=C[N-]2)=C1	REAL250005015030	1	33	-1.0	-47.47	297.49	2.20	-45.27
CC1=CC=CC(NC(=O)C(C)S(=O)(=O)C2=NC=N[N-]2)=C1	REAL250005015030	1	33	-1.0	-47.86	298.08	2.14	-45.72
CC1=CC=CC(NC(=O)C(C)S(=O)(=O)C2=N[N-]C=N2)=C1	REAL250005015030	1	33	-1.0	-47.86	297.99	2.13	-45.73
O=S(=O)(CC1=NC2=CC=CC=C2S1)C1=NNC=N1	REAL250005015031	0	26	0.0	-20.35	259.36	2.18	-18.17
O=S(=O)(CC1=NC2=CC=CC=C2S1)C1=NN=C[N-]1	REAL250005015031	1	25	-1.0	-46.47	255.39	2.08	-44.39
O=S(=O)(CC1=NC2=CC=CC=C2S1)C1=NC=N[N-]1	REAL250005015031	1	25	-1.0	-46.81	255.97	2.02	-44.79
O=S(=O)(CC1=NC2=CC=CC=C2S1)C1=N[N-]C=N1	REAL250005015031	1	25	-1.0	-46.84	255.94	2.00	-44.84
CN(C)C1=NC(N)=NC(CS(=O)(=O)C2=NNC=N2)=N1	REAL250005015032	0	31	0.0	-21.27	284.38	3.21	-18.06
CN(C)C1=NC(N)=NC(CS(=O)(=O)C2=NC=N[N-]2)=N1	REAL250005015032	1	30	-1.0	-46.41	280.53	3.09	-43.32
CN(C)C1=NC(N)=NC(CS(=O)(=O)C2=NN=C[N-]2)=N1	REAL250005015032	1	30	-1.0	-45.98	279.95	3.16	-42.82
CN(C)C1=NC(N)=NC(CS(=O)(=O)C2=N[N-]C=N2)=N1	REAL250005015032	1	30	-1.0	-46.43	280.50	3.07	-43.36
O=S(=O)(CC1=NC(C2=CC=CC=C2)=NO1)C1=NNC=N1	REAL250005015033	0	29	0.0	-20.91	278.59	1.39	-19.52
O=S(=O)(CC1=NC(C2=CC=CC=C2)=NO1)C1=NN=C[N-]1	REAL250005015033	1	28	-1.0	-42.82	274.63	1.29	-41.53
O=S(=O)(CC1=NC(C2=CC=CC=C2)=NO1)C1=NC=N[N-]1	REAL250005015033	1	28	-1.0	-43.27	275.20	1.23	-42.04
O=S(=O)(CC1=NC(C2=CC=CC=C2)=NO1)C1=N[N-]C=N1	REAL250005015033	1	28	-1.0	-43.34	275.17	1.21	-42.13
O=S(=O)(CC1=NN=NN1C1=CC=CC=C1)C1=NNC=N1	REAL250005015034	0	29	0.0	-22.49	273.84	1.93	-20.56
O=S(=O)(CC1=NN=NN1C1=CC=CC=C1)C1=NN=C[N-]1	REAL250005015034	1	28	-1.0	-42.53	269.77	1.83	-40.70
O=S(=O)(CC1=NN=NN1C1=CC=CC=C1)C1=NC=N[N-]1	REAL250005015034	1	28	-1.0	-43.10	270.34	1.77	-41.33
O=S(=O)(CC1=NN=NN1C1=CC=CC=C1)C1=N[N-]C=N1	REAL250005015034	1	28	-1.0	-43.15	270.31	1.76	-41.39
CCC1=CC=CC(NC(=O)CS(=O)(=O)C2=NNC=N2)=C1	REAL250005015035	0	34	0.0	-24.75	304.22	2.45	-22.30
CCC1=CC=CC(NC(=O)CS(=O)(=O)C2=NN=C[N-]2)=C1	REAL250005015035	1	33	-1.0	-47.99	300.25	2.35	-45.64
CCC1=CC=CC(NC(=O)CS(=O)(=O)C2=NC=N[N-]2)=C1	REAL250005015035	1	33	-1.0	-48.39	300.82	2.28	-46.11
CCC1=CC=CC(NC(=O)CS(=O)(=O)C2=N[N-]C=N2)=C1	REAL250005015035	1	33	-1.0	-48.42	300.79	2.27	-46.15
O=C(CS(=O)(=O)C1=NNC=N1)NCC1=CC=C(F)C=C1	REAL250005015036	0	31	0.0	-24.00	293.53	1.20	-22.80
O=C(CS(=O)(=O)C1=NN=C[N-]1)NCC1=CC=C(F)C=C1	REAL250005015036	1	30	-1.0	-46.66	289.56	1.10	-45.56
O=C(CS(=O)(=O)C1=N[N-]C=N1)NCC1=CC=C(F)C=C1	REAL250005015036	1	30	-1.0	-47.13	290.11	1.02	-46.11
O=C(CS(=O)(=O)C1=NNC=N1)NC1=CC=CC(F)=C1	REAL250005015037	0	28	0.0	-28.37	267.45	1.08	-27.29
O=C(CS(=O)(=O)C1=NN=C[N-]1)NC1=CC=CC(F)=C1	REAL250005015037	1	27	-1.0	-51.11	263.77	0.98	-50.13
O=C(CS(=O)(=O)C1=NC=N[N-]1)NC1=CC=CC(F)=C1	REAL250005015037	1	27	-1.0	-51.51	264.35	0.92	-50.59
O=C(CS(=O)(=O)C1=N[N-]C=N1)NC1=CC=CC(F)=C1	REAL250005015037	1	27	-1.0	-51.53	264.32	0.90	-50.63
O=C1C=C(CS(=O)(=O)C2=NNC=N2)N=C2C=CC=CN12	REAL250005015038	0	29	0.0	-26.39	272.67	2.53	-23.86
O=C1C=C(CS(=O)(=O)C2=NN=C[N-]2)N=C2C=CC=CN12	REAL250005015038	1	28	-1.0	-52.96	268.70	2.43	-50.53
O=C1C=C(CS(=O)(=O)C2=N[N-]C=N2)N=C2C=CC=CN12	REAL250005015038	1	28	-1.0	-53.31	269.25	2.36	-50.95
CC(C1=CC=C(F)C=C1)S(=O)(=O)C1=NNC=N1	REAL250005015039	0	27	0.0	-16.40	248.09	3.28	-13.12
CC(C1=CC=C(F)C=C1)S(=O)(=O)C1=NN=C[N-]1	REAL250005015039	1	26	-1.0	-40.99	243.47	3.13	-37.86
CC(C1=CC=C(F)C=C1)S(=O)(=O)C1=NC=N[N-]1	REAL250005015039	1	26	-1.0	-41.48	244.00	3.09	-38.39
CC(C1=CC=C(F)C=C1)S(=O)(=O)C1=N[N-]C=N1	REAL250005015039	1	26	-1.0	-41.50	243.97	3.08	-38.42
COC1=CC=C(F)C=C1CS(=O)(=O)C1=NNC=N1	REAL250005015040	0	28	0.0	-18.25	262.28	2.19	-16.06
COC1=CC=C(F)C=C1CS(=O)(=O)C1=NN=C[N-]1	REAL250005015040	1	27	-1.0	-45.59	258.30	2.10	-43.49
COC1=CC=C(F)C=C1CS(=O)(=O)C1=N[N-]C=N1	REAL250005015040	1	27	-1.0	-46.10	258.85	2.01	-44.09
CCCCN1N=NN=C1CS(=O)(=O)C1=NNC=N1	REAL250005015041	0	31	0.0	-21.54	281.46	1.17	-20.37
CCCCN1N=NN=C1CS(=O)(=O)C1=NN=C[N-]1	REAL250005015041	1	30	-1.0	-41.69	278.08	1.03	-40.66
CCCCN1N=NN=C1CS(=O)(=O)C1=NC=N[N-]1	REAL250005015041	1	30	-1.0	-42.43	278.66	0.96	-41.47
CCCCN1N=NN=C1CS(=O)(=O)C1=N[N-]C=N1	REAL250005015041	1	30	-1.0	-42.37	278.63	0.94	-41.43
CCCN1N=NN=C1CS(=O)(=O)C1=NNC=N1	REAL250005015042	0	28	0.0	-21.62	259.98	0.39	-21.23
CCCN1N=NN=C1CS(=O)(=O)C1=NN=C[N-]1	REAL250005015042	1	27	-1.0	-41.82	256.58	0.25	-41.57
CCCN1N=NN=C1CS(=O)(=O)C1=NC=N[N-]1	REAL250005015042	1	27	-1.0	-42.59	257.16	0.18	-42.41
CCCN1N=NN=C1CS(=O)(=O)C1=N[N-]C=N1	REAL250005015042	1	27	-1.0	-42.54	257.13	0.16	-42.38
CCC1=NC(CS(=O)(=O)C2=NNC=N2)=CS1	REAL250005015043	0	26	0.0	-18.73	255.77	1.21	-17.52
CCC1=NC(CS(=O)(=O)C2=NN=C[N-]2)=CS1	REAL250005015043	1	25	-1.0	-45.17	251.80	1.10	-44.07
CCC1=NC(CS(=O)(=O)C2=N[N-]C=N2)=CS1	REAL250005015043	1	25	-1.0	-45.55	252.34	1.02	-44.53
CCCC1=NC(CS(=O)(=O)C2=NNC=N2)=CS1	REAL250005015044	0	29	0.0	-18.54	277.27	1.97	-16.57
CCCC1=NC(CS(=O)(=O)C2=NN=C[N-]2)=CS1	REAL250005015044	1	28	-1.0	-44.96	273.30	1.89	-43.07
CCCC1=NC(CS(=O)(=O)C2=N[N-]C=N2)=CS1	REAL250005015044	1	28	-1.0	-45.30	273.84	1.80	-43.50
CC(C)(C)C1=NOC(CS(=O)(=O)C2=NNC=N2)=N1	REAL250005015045	0	31	0.0	-19.22	280.99	-0.05	-19.27
CC(C)(C)C1=NOC(CS(=O)(=O)C2=NN=C[N-]2)=N1	REAL250005015045	1	30	-1.0	-41.10	277.02	-0.14	-41.24
CC(C)(C)C1=NOC(CS(=O)(=O)C2=NC=N[N-]2)=N1	REAL250005015045	1	30	-1.0	-41.57	277.60	-0.21	-41.78
CC(C)(C)C1=NOC(CS(=O)(=O)C2=N[N-]C=N2)=N1	REAL250005015045	1	30	-1.0	-41.60	277.57	-0.22	-41.82
CC(C)C1=NOC(C(C)S(=O)(=O)C2=NNC=N2)=N1	REAL250005015046	0	31	0.0	-17.46	280.32	-0.12	-17.58
CC(C)C1=NOC(C(C)S(=O)(=O)C2=NN=C[N-]2)=N1	REAL250005015046	1	30	-1.0	-39.30	275.88	-0.29	-39.59
CC(C)C1=NOC(C(C)S(=O)(=O)C2=NC=N[N-]2)=N1	REAL250005015046	1	30	-1.0	-39.72	276.41	-0.33	-40.05
CC(C)C1=NOC(C(C)S(=O)(=O)C2=N[N-]C=N2)=N1	REAL250005015046	1	30	-1.0	-39.78	276.38	-0.35	-40.13
O=S(=O)(CC1=NN=NN1C1CC1)C1=NNC=N1	REAL250005015047	0	26	0.0	-23.16	248.73	0.35	-22.81
O=S(=O)(CC1=NN=NN1C1CC1)C1=NN=C[N-]1	REAL250005015047	1	25	-1.0	-42.58	245.33	0.29	-42.29
O=S(=O)(CC1=NN=NN1C1CC1)C1=NC=N[N-]1	REAL250005015047	1	25	-1.0	-43.26	245.90	0.22	-43.04
O=S(=O)(CC1=NN=NN1C1CC1)C1=N[N-]C=N1	REAL250005015047	1	25	-1.0	-43.25	245.87	0.20	-43.05
CC1=CC=CN2C=C(CS(=O)(=O)C3=NNC=N3)N=C12	REAL250005015048	0	30	0.0	-24.47	276.12	3.82	-20.65
CC1=CC=CN2C=C(CS(=O)(=O)C3=N[N-]C=N3)N=C12	REAL250005015048	1	29	-1.0	-52.85	272.69	3.64	-49.21
CCCCC1=NC(CS(=O)(=O)C2=NNC=N2)=CS1	REAL250005015049	0	32	0.0	-18.45	298.76	2.76	-15.69
CCCCC1=NC(CS(=O)(=O)C2=NN=C[N-]2)=CS1	REAL250005015049	1	31	-1.0	-44.90	294.79	2.66	-42.24
CCCCC1=NC(CS(=O)(=O)C2=N[N-]C=N2)=CS1	REAL250005015049	1	31	-1.0	-45.31	295.34	2.59	-42.72
CC(C1=CC=CC=C1F)S(=O)(=O)C1=NNC=N1	REAL250005015050	0	27	0.0	-15.72	247.01	3.33	-12.39
CC(C1=CC=CC=C1F)S(=O)(=O)C1=NN=C[N-]1	REAL250005015050	1	26	-1.0	-43.67	243.15	3.23	-40.44
CC(C1=CC=CC=C1F)S(=O)(=O)C1=NC=N[N-]1	REAL250005015050	1	26	-1.0	-44.02	243.76	3.16	-40.86
CC(C1=CC=CC=C1F)S(=O)(=O)C1=N[N-]C=N1	REAL250005015050	1	26	-1.0	-44.06	243.62	3.16	-40.90
CCCCOCCNC(=O)CS(=O)(=O)C1=NNC=N1	REAL250005015051	0	37	0.0	-23.75	325.66	-0.25	-24.00
CCCCOCCNC(=O)CS(=O)(=O)C1=NN=C[N-]1	REAL250005015051	1	36	-1.0	-47.58	321.69	-0.34	-47.92
CCCCOCCNC(=O)CS(=O)(=O)C1=N[N-]C=N1	REAL250005015051	1	36	-1.0	-48.02	322.24	-0.42	-48.44
O=S(=O)(CC1=NC=C(C2=CC=CC=C2)O1)C1=NNC=N1	REAL250005015052	0	30	0.0	-20.86	282.89	1.23	-19.63
O=S(=O)(CC1=NC=C(C2=CC=CC=C2)O1)C1=NN=C[N-]1	REAL250005015052	1	29	-1.0	-45.96	278.92	1.14	-44.82
O=S(=O)(CC1=NC=C(C2=CC=CC=C2)O1)C1=NC=N[N-]1	REAL250005015052	1	29	-1.0	-46.42	279.50	1.06	-45.36
O=S(=O)(CC1=NC=C(C2=CC=CC=C2)O1)C1=N[N-]C=N1	REAL250005015052	1	29	-1.0	-46.42	279.47	1.05	-45.37
CC(=O)NC1=NC(CS(=O)(=O)C2=NNC=N2)=CS1	REAL250005015053	0	27	0.0	-22.45	268.66	-0.29	-22.74
O=S(=O)(CC1=NC(C2=CSC=C2)=NO1)C1=NNC=N1	REAL250005015054	0	26	0.0	-20.47	268.80	0.28	-20.19
O=S(=O)(CC1=NC(C2=CSC=C2)=NO1)C1=NN=C[N-]1	REAL250005015054	1	25	-1.0	-42.21	264.83	0.19	-42.02
O=S(=O)(CC1=NC(C2=CSC=C2)=NO1)C1=NC=N[N-]1	REAL250005015054	1	25	-1.0	-42.74	265.41	0.12	-42.62
O=S(=O)(CC1=NC(C2=CSC=C2)=NO1)C1=N[N-]C=N1	REAL250005015054	1	25	-1.0	-42.70	265.38	0.10	-42.60
CC(C(=O)NC1=CC=CC(F)=C1)S(=O)(=O)C1=NNC=N1	REAL250005015055	0	31	0.0	-22.39	285.47	1.97	-20.42
CC(C(=O)NC1=CC=CC(F)=C1)S(=O)(=O)C1=NN=C[N-]1	REAL250005015055	1	30	-1.0	-50.97	282.21	1.60	-49.37
CC(C(=O)NC1=CC=CC(F)=C1)S(=O)(=O)C1=NC=N[N-]1	REAL250005015055	1	30	-1.0	-51.38	282.80	1.54	-49.84
CC(C(=O)NC1=CC=CC(F)=C1)S(=O)(=O)C1=N[N-]C=N1	REAL250005015055	1	30	-1.0	-51.39	282.71	1.54	-49.85
CC(C)N(C(=O)C(C)S(=O)(=O)C1=NNC=N1)C(C)C	REAL250005015056	0	39	0.0	-21.72	312.57	2.75	-18.97
CC(C)N(C(=O)C(C)S(=O)(=O)C1=NN=C[N-]1)C(C)C	REAL250005015056	1	38	-1.0	-46.68	309.43	2.68	-44.00
CC(C)N(C(=O)C(C)S(=O)(=O)C1=NC=N[N-]1)C(C)C	REAL250005015056	1	38	-1.0	-46.97	310.01	2.61	-44.36
CC(C)N(C(=O)C(C)S(=O)(=O)C1=N[N-]C=N1)C(C)C	REAL250005015056	1	38	-1.0	-47.09	309.97	2.61	-44.48
CCOC1=CC=C(OCCS(=O)(=O)C2=NNC=N2)C=C1	REAL250005015057	0	35	0.0	-17.34	309.02	2.55	-14.79
CCOC1=CC=C(OCCS(=O)(=O)C2=NN=C[N-]2)C=C1	REAL250005015057	1	34	-1.0	-41.60	305.05	2.45	-39.15
CCOC1=CC=C(OCCS(=O)(=O)C2=N[N-]C=N2)C=C1	REAL250005015057	1	34	-1.0	-42.17	305.60	2.38	-39.79
O=C(CCS(=O)(=O)C1=NNC=N1)NC1CCCC1	REAL250005015058	0	34	0.0	-19.27	292.91	1.09	-18.18
O=C(CCS(=O)(=O)C1=NN=C[N-]1)NC1CCCC1	REAL250005015058	1	33	-1.0	-46.84	289.56	0.92	-45.92
O=C(CCS(=O)(=O)C1=N[N-]C=N1)NC1CCCC1	REAL250005015058	1	33	-1.0	-47.38	290.11	0.84	-46.54
O=S(=O)(CC1=CC=C(OC(F)F)C=C1)C1=NNC=N1	REAL250005015059	0	28	0.0	-20.07	266.95	2.33	-17.74
O=S(=O)(CC1=CC=C(OC(F)F)C=C1)C1=NN=C[N-]1	REAL250005015059	1	27	-1.0	-45.32	262.98	2.24	-43.08
O=S(=O)(CC1=CC=C(OC(F)F)C=C1)C1=N[N-]C=N1	REAL250005015059	1	27	-1.0	-45.77	263.53	2.16	-43.61
CN(C)C(=O)C1=CC=CC(CS(=O)(=O)C2=NNC=N2)=C1	REAL250005015060	0	34	0.0	-26.59	297.01	2.44	-24.15
CN(C)C(=O)C1=CC=CC(CS(=O)(=O)C2=NN=C[N-]2)=C1	REAL250005015060	1	33	-1.0	-52.97	295.56	2.50	-50.47
CN(C)C(=O)C1=CC=CC(CS(=O)(=O)C2=N[N-]C=N2)=C1	REAL250005015060	1	33	-1.0	-53.28	296.10	2.42	-50.86
O=C1CCCN1CCCS(=O)(=O)C1=NNC=N1	REAL250005015061	0	31	0.0	-23.89	275.34	1.60	-22.29
O=C1CCCN1CCCS(=O)(=O)C1=NN=C[N-]1	REAL250005015061	1	30	-1.0	-49.56	271.37	1.50	-48.06
O=C1CCCN1CCCS(=O)(=O)C1=N[N-]C=N1	REAL250005015061	1	30	-1.0	-49.88	271.92	1.43	-48.45
O=C1CNC(=O)N1CCCS(=O)(=O)C1=NNC=N1	REAL250005015062	0	29	0.0	-24.60	270.69	-1.54	-26.14
O=C1CNC(=O)N1CCCS(=O)(=O)C1=NN=C[N-]1	REAL250005015062	1	28	-1.0	-50.81	266.72	-1.63	-52.44
O=C1CNC(=O)N1CCCS(=O)(=O)C1=N[N-]C=N1	REAL250005015062	1	28	-1.0	-51.28	267.27	-1.71	-52.99
O=S(=O)(CC1=NOC(C2CC2)=N1)C1=NNC=N1	REAL250005015063	0	26	0.0	-19.69	250.88	-0.25	-19.94
O=S(=O)(CC1=NOC(C2CC2)=N1)C1=NN=C[N-]1	REAL250005015063	1	25	-1.0	-44.87	246.92	-0.35	-45.22
O=S(=O)(CC1=NOC(C2CC2)=N1)C1=NC=N[N-]1	REAL250005015063	1	25	-1.0	-45.30	247.50	-0.41	-45.71
O=S(=O)(CC1=NOC(C2CC2)=N1)C1=N[N-]C=N1	REAL250005015063	1	25	-1.0	-45.31	247.47	-0.43	-45.74
CCCC1=NC(CS(=O)(=O)C2=NNC=N2)=NO1	REAL250005015064	0	28	0.0	-19.49	262.25	-0.27	-19.76
CCCC1=NC(CS(=O)(=O)C2=NN=C[N-]2)=NO1	REAL250005015064	1	27	-1.0	-44.22	258.28	-0.37	-44.59
CCCC1=NC(CS(=O)(=O)C2=NC=N[N-]2)=NO1	REAL250005015064	1	27	-1.0	-44.64	258.86	-0.43	-45.07
CCCC1=NC(CS(=O)(=O)C2=N[N-]C=N2)=NO1	REAL250005015064	1	27	-1.0	-44.68	258.83	-0.45	-45.13
O=S(=O)(CCCOCC(F)(F)F)C1=NNC=N1	REAL250005015065	0	27	0.0	-20.38	264.38	1.02	-19.36
O=S(=O)(CCCOCC(F)(F)F)C1=NN=C[N-]1	REAL250005015065	1	26	-1.0	-44.02	260.41	0.92	-43.10
O=S(=O)(CCCOCC(F)(F)F)C1=N[N-]C=N1	REAL250005015065	1	26	-1.0	-44.56	260.96	0.84	-43.72
CC(C)C1=NC(CS(=O)(=O)C2=NNC=N2)=NO1	REAL250005015066	0	28	0.0	-19.29	261.58	-0.44	-19.73
CC(C)C1=NC(CS(=O)(=O)C2=NN=C[N-]2)=NO1	REAL250005015066	1	27	-1.0	-44.27	257.61	-0.54	-44.81
CC(C)C1=NC(CS(=O)(=O)C2=NC=N[N-]2)=NO1	REAL250005015066	1	27	-1.0	-44.74	258.18	-0.61	-45.35
CC(C)C1=NC(CS(=O)(=O)C2=N[N-]C=N2)=NO1	REAL250005015066	1	27	-1.0	-44.72	258.15	-0.62	-45.34
CCCCC1=NC(CS(=O)(=O)C2=NNC=N2)=NO1	REAL250005015067	0	31	0.0	-19.63	283.75	0.51	-19.12
CCCCC1=NC(CS(=O)(=O)C2=NN=C[N-]2)=NO1	REAL250005015067	1	30	-1.0	-44.22	279.78	0.42	-43.80
CCCCC1=NC(CS(=O)(=O)C2=NC=N[N-]2)=NO1	REAL250005015067	1	30	-1.0	-44.67	280.36	0.35	-44.32
CCCCC1=NC(CS(=O)(=O)C2=N[N-]C=N2)=NO1	REAL250005015067	1	30	-1.0	-44.74	280.33	0.33	-44.41
CCCC1=CC=C(CS(=O)(=O)C2=NNC=N2)C=C1	REAL250005015068	0	33	0.0	-16.72	292.08	4.98	-11.74
CCCC1=CC=C(CS(=O)(=O)C2=NN=C[N-]2)C=C1	REAL250005015068	1	32	-1.0	-43.07	288.11	4.88	-38.19
CCCC1=CC=C(CS(=O)(=O)C2=N[N-]C=N2)C=C1	REAL250005015068	1	32	-1.0	-43.52	288.66	4.80	-38.72
CC(C)CCC1=NOC(CS(=O)(=O)C2=NNC=N2)=N1	REAL250005015069	0	34	0.0	-18.98	301.32	1.02	-17.96
CC(C)CCC1=NOC(CS(=O)(=O)C2=NN=C[N-]2)=N1	REAL250005015069	1	33	-1.0	-40.57	297.35	0.92	-39.65
CC(C)CCC1=NOC(CS(=O)(=O)C2=NC=N[N-]2)=N1	REAL250005015069	1	33	-1.0	-41.05	297.93	0.85	-40.20
CC(C)CCC1=NOC(CS(=O)(=O)C2=N[N-]C=N2)=N1	REAL250005015069	1	33	-1.0	-41.05	297.89	0.85	-40.20
O=S(=O)(CC1=NN(C2=CC=CC=C2)C=C1)C1=NNC=N1	REAL250005015070	0	31	0.0	-22.76	286.59	3.84	-18.92
O=S(=O)(CC1=NN(C2=CC=CC=C2)C=C1)C1=NN=C[N-]1	REAL250005015070	1	30	-1.0	-50.07	282.62	3.74	-46.33
O=S(=O)(CC1=NN(C2=CC=CC=C2)C=C1)C1=N[N-]C=N1	REAL250005015070	1	30	-1.0	-50.61	283.17	3.66	-46.95
O=S(=O)(CC1=CSC(C2CCCC2)=N1)C1=NNC=N1	REAL250005015071	0	33	0.0	-18.45	298.15	3.01	-15.44
O=S(=O)(CC1=CSC(C2CCCC2)=N1)C1=NN=C[N-]1	REAL250005015071	1	32	-1.0	-45.02	294.18	2.91	-42.11
O=S(=O)(CC1=CSC(C2CCCC2)=N1)C1=N[N-]C=N1	REAL250005015071	1	32	-1.0	-45.38	294.73	2.83	-42.55
O=S(=O)(CCC1=C(F)C=CC=C1Cl)C1=NNC=N1	REAL250005015072	0	27	0.0	-16.66	268.58	3.99	-12.67
O=S(=O)(CCC1=C(F)C=CC=C1Cl)C1=NN=C[N-]1	REAL250005015072	1	26	-1.0	-43.99	264.60	3.89	-40.10
O=S(=O)(CCC1=C(F)C=CC=C1Cl)C1=N[N-]C=N1	REAL250005015072	1	26	-1.0	-44.43	265.15	3.81	-40.62
O=S(=O)(CCC1=CC=CC=C1Cl)C1=NNC=N1	REAL250005015073	0	27	0.0	-16.46	261.86	3.91	-12.55
O=S(=O)(CCC1=CC=CC=C1Cl)C1=NN=C[N-]1	REAL250005015073	1	26	-1.0	-43.28	257.91	3.82	-39.46
O=S(=O)(CCC1=CC=CC=C1Cl)C1=N[N-]C=N1	REAL250005015073	1	26	-1.0	-43.62	258.44	3.74	-39.88
O=S(=O)(CC1=CC=CC(OC(F)F)=C1)C1=NNC=N1	REAL250005015074	0	28	0.0	-19.97	266.96	2.33	-17.64
O=S(=O)(CC1=CC=CC(OC(F)F)=C1)C1=NN=C[N-]1	REAL250005015074	1	27	-1.0	-44.95	262.99	2.23	-42.72
O=S(=O)(CC1=CC=CC(OC(F)F)=C1)C1=N[N-]C=N1	REAL250005015074	1	27	-1.0	-45.47	263.53	2.15	-43.32
O=S(=O)(CC1=CC=C(Cl)N=C1)C1=NNC=N1	REAL250005015075	0	23	0.0	-19.32	239.41	1.40	-17.92
O=S(=O)(CC1=CC=C(Cl)N=C1)C1=NN=C[N-]1	REAL250005015075	1	22	-1.0	-41.92	235.44	1.31	-40.61
O=S(=O)(CC1=CC=C(Cl)N=C1)C1=N[N-]C=N1	REAL250005015075	1	22	-1.0	-42.56	235.99	1.22	-41.34
CC(=O)NC1=CC=CC(CS(=O)(=O)C2=NNC=N2)=C1	REAL250005015076	0	31	0.0	-22.34	283.81	1.65	-20.69
CC(=O)NC1=CC=CC(CS(=O)(=O)C2=NN=C[N-]2)=C1	REAL250005015076	1	30	-1.0	-46.48	279.55	1.56	-44.92
CC(=O)NC1=CC=CC(CS(=O)(=O)C2=N[N-]C=N2)=C1	REAL250005015076	1	30	-1.0	-46.94	280.09	1.48	-45.46
CC(C)CC1=CC=C(CS(=O)(=O)C2=NNC=N2)C=C1	REAL250005015077	0	36	0.0	-16.58	308.84	5.43	-11.15
CC(C)CC1=CC=C(CS(=O)(=O)C2=NN=C[N-]2)C=C1	REAL250005015077	1	35	-1.0	-42.99	304.88	5.35	-37.64
CC(C)CC1=CC=C(CS(=O)(=O)C2=N[N-]C=N2)C=C1	REAL250005015077	1	35	-1.0	-43.51	305.42	5.27	-38.24
O=C(CCS(=O)(=O)C1=NNC=N1)NC1=CC=CC=C1	REAL250005015078	0	31	0.0	-20.72	282.71	1.81	-18.91
O=C(CCS(=O)(=O)C1=NN=C[N-]1)NC1=CC=CC=C1	REAL250005015078	1	30	-1.0	-48.10	279.01	1.71	-46.39
O=C(CCS(=O)(=O)C1=N[N-]C=N1)NC1=CC=CC=C1	REAL250005015078	1	30	-1.0	-48.66	279.56	1.63	-47.03
O=S(=O)(CC1=CC=CC2=C1OCCO2)C1=NNC=N1	REAL250005015079	0	30	0.0	-19.77	270.78	1.96	-17.81
O=S(=O)(CC1=CC=CC2=C1OCCO2)C1=NN=C[N-]1	REAL250005015079	1	29	-1.0	-47.25	266.81	1.87	-45.38
O=S(=O)(CC1=CC=CC2=C1OCCO2)C1=N[N-]C=N1	REAL250005015079	1	29	-1.0	-47.79	267.36	1.79	-46.00
O=S(=O)(CC1=CC=C(N2C=CC=N2)C=C1)C1=NNC=N1	REAL250005015080	0	31	0.0	-21.94	286.05	3.96	-17.98
O=S(=O)(CC1=CC=C(N2C=CC=N2)C=C1)C1=NN=C[N-]1	REAL250005015080	1	30	-1.0	-46.56	282.08	3.87	-42.69
O=S(=O)(CC1=CC=C(N2C=CC=N2)C=C1)C1=N[N-]C=N1	REAL250005015080	1	30	-1.0	-46.99	282.63	3.78	-43.21
O=C(CS(=O)(=O)C1=NNC=N1)NC1CCOCC1	REAL250005015081	0	32	0.0	-24.30	280.41	-1.58	-25.88
O=C(CS(=O)(=O)C1=NN=C[N-]1)NC1CCOCC1	REAL250005015081	1	31	-1.0	-47.35	276.45	-1.68	-49.03
O=C(CS(=O)(=O)C1=N[N-]C=N1)NC1CCOCC1	REAL250005015081	1	31	-1.0	-47.83	276.99	-1.76	-49.59
CN(CC1=CN(C)N=C1)C(=O)CS(=O)(=O)C1=NNC=N1	REAL250005015082	0	34	0.0	-26.46	308.03	1.09	-25.37
CN(CC1=CN(C)N=C1)C(=O)CS(=O)(=O)C1=NN=C[N-]1	REAL250005015082	1	33	-1.0	-50.01	304.06	1.00	-49.01
CN(CC1=CN(C)N=C1)C(=O)CS(=O)(=O)C1=N[N-]C=N1	REAL250005015082	1	33	-1.0	-50.43	304.61	0.91	-49.52
CC1=CC(C)=C(CS(=O)(=O)C2=NNC=N2)C(C)=C1	REAL250005015083	0	33	0.0	-16.23	280.45	4.59	-11.64
CC1=CC(C)=C(CS(=O)(=O)C2=NN=C[N-]2)C(C)=C1	REAL250005015083	1	32	-1.0	-43.46	275.22	4.54	-38.92
CC1=CC(C)=C(CS(=O)(=O)C2=N[N-]C=N2)C(C)=C1	REAL250005015083	1	32	-1.0	-43.97	275.77	4.46	-39.51
O=C(CCS(=O)(=O)C1=NNC=N1)NC1=CC=CC(F)=C1	REAL250005015084	0	31	0.0	-22.98	289.39	1.87	-21.11
O=C(CCS(=O)(=O)C1=NN=C[N-]1)NC1=CC=CC(F)=C1	REAL250005015084	1	30	-1.0	-50.70	285.42	1.78	-48.92
O=C(CCS(=O)(=O)C1=N[N-]C=N1)NC1=CC=CC(F)=C1	REAL250005015084	1	30	-1.0	-51.31	285.97	1.71	-49.60
NS(=O)(=O)CCCS(=O)(=O)C1=NNC=N1	REAL250005015085	0	25	0.0	-28.44	246.16	-4.49	-32.93
NS(=O)(=O)CCCS(=O)(=O)C1=NN=C[N-]1	REAL250005015085	1	24	-1.0	-51.56	242.19	-4.59	-56.15
NS(=O)(=O)CCCS(=O)(=O)C1=N[N-]C=N1	REAL250005015085	1	24	-1.0	-52.13	242.73	-4.66	-56.79
CN(C)S(=O)(=O)CCCS(=O)(=O)C1=NNC=N1	REAL250005015086	0	31	0.0	-26.03	287.22	-1.41	-27.44
CN(C)S(=O)(=O)CCCS(=O)(=O)C1=NN=C[N-]1	REAL250005015086	1	30	-1.0	-49.18	283.25	-1.50	-50.68
CN(C)S(=O)(=O)CCCS(=O)(=O)C1=N[N-]C=N1	REAL250005015086	1	30	-1.0	-49.73	283.79	-1.58	-51.31
O=S(=O)(CC1=NC=CN1CC(F)(F)F)C1=NNC=N1	REAL250005015087	0	27	0.0	-20.79	265.07	2.28	-18.51
O=S(=O)(CC1=NC=CN1CC(F)(F)F)C1=NN=C[N-]1	REAL250005015087	1	26	-1.0	-46.40	261.34	2.10	-44.30
O=S(=O)(CC1=NC=CN1CC(F)(F)F)C1=N[N-]C=N1	REAL250005015087	1	26	-1.0	-46.76	261.89	2.02	-44.74
CC1=NN(C)C(Cl)=C1CS(=O)(=O)C1=NNC=N1	REAL250005015088	0	27	0.0	-18.05	265.85	1.39	-16.66
CC1=NN(C)C(Cl)=C1CS(=O)(=O)C1=NN=C[N-]1	REAL250005015088	1	26	-1.0	-42.86	261.88	1.30	-41.56
CC1=NN(C)C(Cl)=C1CS(=O)(=O)C1=N[N-]C=N1	REAL250005015088	1	26	-1.0	-43.36	262.42	1.21	-42.15
CS(=O)(=O)CCCS(=O)(=O)C1=NNC=N1	REAL250005015089	0	26	0.0	-29.13	252.92	-1.94	-31.07
CS(=O)(=O)CCCS(=O)(=O)C1=NN=C[N-]1	REAL250005015089	1	25	-1.0	-53.24	248.95	-2.04	-55.28
CS(=O)(=O)CCCS(=O)(=O)C1=N[N-]C=N1	REAL250005015089	1	25	-1.0	-53.75	249.50	-2.12	-55.87
O=S(=O)(CC1=C(Cl)SN=N1)C1=NNC=N1	REAL250005015090	0	19	0.0	-17.23	222.58	-0.30	-17.53
O=S(=O)(CC1=C(Cl)SN=N1)C1=NN=C[N-]1	REAL250005015090	1	18	-1.0	-41.55	218.63	-0.40	-41.95
O=S(=O)(CC1=C(Cl)SN=N1)C1=N[N-]C=N1	REAL250005015090	1	18	-1.0	-42.15	219.17	-0.48	-42.63
CC1=CN(CCCCCS(=O)(=O)C2=NNC=N2)N=C1	REAL250005015091	0	36	0.0	-21.87	316.56	3.75	-18.12
CC1=CN(CCCCCS(=O)(=O)C2=NN=C[N-]2)N=C1	REAL250005015091	1	35	-1.0	-47.04	312.59	3.65	-43.39
CC1=CN(CCCCCS(=O)(=O)C2=N[N-]C=N2)N=C1	REAL250005015091	1	35	-1.0	-47.55	313.13	3.57	-43.98
O=S(=O)(CC1=CC(F)=CC2=C1OCOC2)C1=NNC=N1	REAL250005015092	0	30	0.0	-18.38	277.26	1.96	-16.42
O=S(=O)(CC1=CC(F)=CC2=C1OCOC2)C1=NN=C[N-]1	REAL250005015092	1	29	-1.0	-45.11	273.29	1.87	-43.24
O=S(=O)(CC1=CC(F)=CC2=C1OCOC2)C1=N[N-]C=N1	REAL250005015092	1	29	-1.0	-45.62	273.84	1.78	-43.84
CC1=CC(C)=CC(CS(=O)(=O)C2=NNC=N2)=C1	REAL250005015093	0	30	0.0	-17.06	270.51	4.08	-12.98
CC1=CC(C)=CC(CS(=O)(=O)C2=NN=C[N-]2)=C1	REAL250005015093	1	29	-1.0	-43.85	266.54	3.99	-39.86
CC1=CC(C)=CC(CS(=O)(=O)C2=N[N-]C=N2)=C1	REAL250005015093	1	29	-1.0	-44.26	267.09	3.91	-40.35
O=S(=O)(CC1=NC=C(C2=CC=CS2)O1)C1=NNC=N1	REAL250005015094	0	27	0.0	-21.04	274.51	0.34	-20.70
O=S(=O)(CC1=NC=C(C2=CC=CS2)O1)C1=NN=C[N-]1	REAL250005015094	1	26	-1.0	-46.28	270.54	0.25	-46.03
O=S(=O)(CC1=NC=C(C2=CC=CS2)O1)C1=NC=N[N-]1	REAL250005015094	1	26	-1.0	-46.73	271.12	0.18	-46.55
O=S(=O)(CC1=NC=C(C2=CC=CS2)O1)C1=N[N-]C=N1	REAL250005015094	1	26	-1.0	-46.72	271.09	0.16	-46.56
COC1=CC=C([N+](=O)[O-])C=C1CS(=O)(=O)C1=NNC=N1	REAL250005015095	0	30	0.0	-21.33	284.08	2.79	-18.54
COC1=CC=C([N+](=O)[O-])C=C1CS(=O)(=O)C1=NN=C[N-]1	REAL250005015095	1	29	-1.0	-47.45	280.10	2.70	-44.75
COC1=CC=C([N+](=O)[O-])C=C1CS(=O)(=O)C1=N[N-]C=N1	REAL250005015095	1	29	-1.0	-48.03	280.65	2.61	-45.42
CN(C)C(=O)CCCCS(=O)(=O)C1=NNC=N1	REAL250005015096	0	33	0.0	-21.87	288.17	1.59	-20.28
CN(C)C(=O)CCCCS(=O)(=O)C1=NN=C[N-]1	REAL250005015096	1	32	-1.0	-48.57	284.20	1.49	-47.08
CN(C)C(=O)CCCCS(=O)(=O)C1=N[N-]C=N1	REAL250005015096	1	32	-1.0	-49.13	284.74	1.41	-47.72
COCCC1=NOC(CS(=O)(=O)C2=NNC=N2)=N1	REAL250005015097	0	29	0.0	-19.34	274.43	-1.98	-21.32
COCCC1=NOC(CS(=O)(=O)C2=NN=C[N-]2)=N1	REAL250005015097	1	28	-1.0	-40.42	270.46	-2.07	-42.49
COCCC1=NOC(CS(=O)(=O)C2=NC=N[N-]2)=N1	REAL250005015097	1	28	-1.0	-40.92	271.04	-2.14	-43.06
COCCC1=NOC(CS(=O)(=O)C2=N[N-]C=N2)=N1	REAL250005015097	1	28	-1.0	-40.95	271.00	-2.16	-43.11
CN1C(Cl)=CN=C1CS(=O)(=O)C1=NNC=N1	REAL250005015098	0	24	0.0	-19.43	243.80	1.43	-18.00
CN1C(Cl)=CN=C1CS(=O)(=O)C1=NN=C[N-]1	REAL250005015098	1	23	-1.0	-42.52	239.29	1.39	-41.13
CN1C(Cl)=CN=C1CS(=O)(=O)C1=NC=N[N-]1	REAL250005015098	1	23	-1.0	-43.20	239.87	1.33	-41.87
CN1C(Cl)=CN=C1CS(=O)(=O)C1=N[N-]C=N1	REAL250005015098	1	23	-1.0	-43.15	239.84	1.31	-41.84
O=C(CS(=O)(=O)C1=NNC=N1)NCC1CCC1	REAL250005015100	0	31	0.0	-23.54	275.45	0.18	-23.36
O=C(CS(=O)(=O)C1=NN=C[N-]1)NCC1CCC1	REAL250005015100	1	30	-1.0	-46.72	271.48	0.08	-46.64
O=C(CS(=O)(=O)C1=N[N-]C=N1)NCC1CCC1	REAL250005015100	1	30	-1.0	-47.13	272.02	-0.00	-47.13
CNC(=O)C1=CC=C(CS(=O)(=O)C2=NNC=N2)C=C1	REAL250005015101	0	31	0.0	-23.41	284.17	1.03	-22.38
CNC(=O)C1=CC=C(CS(=O)(=O)C2=NN=C[N-]2)C=C1	REAL250005015101	1	30	-1.0	-47.24	280.20	0.94	-46.30
CNC(=O)C1=CC=C(CS(=O)(=O)C2=N[N-]C=N2)C=C1	REAL250005015101	1	30	-1.0	-47.88	280.75	0.86	-47.02
O=C1NC2=CC=CC=C2C=C1CS(=O)(=O)C1=NNC=N1	REAL250005015102	0	30	0.0	-25.76	275.41	2.63	-23.13
O=C1NC2=CC=CC=C2C=C1CS(=O)(=O)C1=NN=C[N-]1	REAL250005015102	1	29	-1.0	-55.52	271.45	2.53	-52.99
O=C1NC2=CC=CC=C2C=C1CS(=O)(=O)C1=N[N-]C=N1	REAL250005015102	1	29	-1.0	-56.19	271.99	2.46	-53.73
CCCCNC(=O)CCS(=O)(=O)C1=NNC=N1	REAL250005015103	0	33	0.0	-19.29	291.88	0.46	-18.83
CCCCNC(=O)CCS(=O)(=O)C1=NN=C[N-]1	REAL250005015103	1	32	-1.0	-46.47	287.91	0.37	-46.10
CCCCNC(=O)CCS(=O)(=O)C1=N[N-]C=N1	REAL250005015103	1	32	-1.0	-47.02	288.46	0.28	-46.74
CCC1=NN=C(C(C)S(=O)(=O)C2=NNC=N2)O1	REAL250005015104	0	28	0.0	-20.81	259.16	-3.04	-23.85
CCC1=NN=C(C(C)S(=O)(=O)C2=NN=C[N-]2)O1	REAL250005015104	1	27	-1.0	-43.92	255.98	-3.15	-47.07
CCC1=NN=C(C(C)S(=O)(=O)C2=NC=N[N-]2)O1	REAL250005015104	1	27	-1.0	-44.33	256.57	-3.22	-47.55
CCC1=NN=C(C(C)S(=O)(=O)C2=N[N-]C=N2)O1	REAL250005015104	1	27	-1.0	-44.33	256.49	-3.22	-47.55
O=S(=O)(CC1=NOC2=C1CCCC2)C1=NNC=N1	REAL250005015105	0	30	0.0	-19.44	266.08	2.76	-16.68
O=S(=O)(CC1=NOC2=C1CCCC2)C1=NN=C[N-]1	REAL250005015105	1	29	-1.0	-45.41	262.09	2.67	-42.74
O=S(=O)(CC1=NOC2=C1CCCC2)C1=N[N-]C=N1	REAL250005015105	1	29	-1.0	-45.73	262.64	2.58	-43.15
CCC(C1=CC=CC=C1)S(=O)(=O)C1=NNC=N1	REAL250005015106	0	30	0.0	-15.98	262.13	3.86	-12.12
CCC(C1=CC=CC=C1)S(=O)(=O)C1=NN=C[N-]1	REAL250005015106	1	29	-1.0	-43.61	257.87	3.76	-39.85
CCC(C1=CC=CC=C1)S(=O)(=O)C1=NC=N[N-]1	REAL250005015106	1	29	-1.0	-44.03	258.36	3.70	-40.33
CCC(C1=CC=CC=C1)S(=O)(=O)C1=N[N-]C=N1	REAL250005015106	1	29	-1.0	-44.05	258.36	3.69	-40.36
O=S(=O)(CC1=CC=C2CCCC2=C1)C1=NNC=N1	REAL250005015107	0	31	0.0	-17.42	273.24	4.67	-12.75
O=S(=O)(CC1=CC=C2CCCC2=C1)C1=NN=C[N-]1	REAL250005015107	1	30	-1.0	-44.21	269.27	4.58	-39.63
O=S(=O)(CC1=CC=C2CCCC2=C1)C1=N[N-]C=N1	REAL250005015107	1	30	-1.0	-44.67	269.82	4.49	-40.18
CC(C)N1C=CC(CS(=O)(=O)C2=NNC=N2)=N1	REAL250005015108	0	30	0.0	-20.80	270.77	1.81	-18.99
CC(C)N1C=CC(CS(=O)(=O)C2=NN=C[N-]2)=N1	REAL250005015108	1	29	-1.0	-48.01	266.80	1.71	-46.30
CC(C)N1C=CC(CS(=O)(=O)C2=N[N-]C=N2)=N1	REAL250005015108	1	29	-1.0	-48.36	267.34	1.63	-46.73
CC1=CC=CC(CNC(=O)CS(=O)(=O)C2=NNC=N2)=C1	REAL250005015109	0	34	0.0	-23.14	308.53	1.80	-21.34
CC1=CC=CC(CNC(=O)CS(=O)(=O)C2=NN=C[N-]2)=C1	REAL250005015109	1	33	-1.0	-46.56	304.56	1.71	-44.85
CC1=CC=CC(CNC(=O)CS(=O)(=O)C2=N[N-]C=N2)=C1	REAL250005015109	1	33	-1.0	-47.03	305.10	1.62	-45.41
CNC(=O)C1=CC=CC(CS(=O)(=O)C2=NNC=N2)=C1	REAL250005015110	0	31	0.0	-25.11	284.18	1.02	-24.09
CNC(=O)C1=CC=CC(CS(=O)(=O)C2=NN=C[N-]2)=C1	REAL250005015110	1	30	-1.0	-52.73	280.21	0.93	-51.80
CNC(=O)C1=CC=CC(CS(=O)(=O)C2=N[N-]C=N2)=C1	REAL250005015110	1	30	-1.0	-53.03	280.75	0.84	-52.19
CCOC(C)C1=NOC(CS(=O)(=O)C2=NNC=N2)=N1	REAL250005015111	0	32	0.0	-20.53	295.04	-1.17	-21.70
CCOC(C)C1=NOC(CS(=O)(=O)C2=NN=C[N-]2)=N1	REAL250005015111	1	31	-1.0	-41.63	291.07	-1.27	-42.90
CCOC(C)C1=NOC(CS(=O)(=O)C2=NC=N[N-]2)=N1	REAL250005015111	1	31	-1.0	-42.18	291.65	-1.33	-43.51
CCOC(C)C1=NOC(CS(=O)(=O)C2=N[N-]C=N2)=N1	REAL250005015111	1	31	-1.0	-42.19	291.62	-1.35	-43.54
CC1=CC=CC(C)=C1CS(=O)(=O)C1=NNC=N1	REAL250005015112	0	30	0.0	-16.22	257.83	3.97	-12.25
CC1=CC=CC(C)=C1CS(=O)(=O)C1=NN=C[N-]1	REAL250005015112	1	29	-1.0	-43.39	253.87	3.88	-39.51
CC1=CC=CC(C)=C1CS(=O)(=O)C1=N[N-]C=N1	REAL250005015112	1	29	-1.0	-43.83	254.42	3.80	-40.03
CC(C1=CC=C(F)C(F)=C1)S(=O)(=O)C1=NNC=N1	REAL250005015113	0	27	0.0	-18.73	254.40	3.34	-15.39
CC(C1=CC=C(F)C(F)=C1)S(=O)(=O)C1=NN=C[N-]1	REAL250005015113	1	26	-1.0	-42.35	249.75	3.19	-39.16
CC(C1=CC=C(F)C(F)=C1)S(=O)(=O)C1=NC=N[N-]1	REAL250005015113	1	26	-1.0	-42.79	250.28	3.15	-39.64
CC(C1=CC=C(F)C(F)=C1)S(=O)(=O)C1=N[N-]C=N1	REAL250005015113	1	26	-1.0	-42.83	250.25	3.13	-39.70
CC1=CC=C(CCS(=O)(=O)C2=NNC=N2)C=C1	REAL250005015114	0	30	0.0	-16.34	270.60	4.22	-12.12
CC1=CC=C(CCS(=O)(=O)C2=NN=C[N-]2)C=C1	REAL250005015114	1	29	-1.0	-42.21	266.64	4.12	-38.09
CC1=CC=C(CCS(=O)(=O)C2=N[N-]C=N2)C=C1	REAL250005015114	1	29	-1.0	-42.79	267.18	4.04	-38.75
O=S(=O)(CCCC1=CC=C(Cl)C=C1)C1=NNC=N1	REAL250005015115	0	30	0.0	-18.51	287.43	4.84	-13.67
O=S(=O)(CCCC1=CC=C(Cl)C=C1)C1=NN=C[N-]1	REAL250005015115	1	29	-1.0	-42.60	283.46	4.74	-37.86
O=S(=O)(CCCC1=CC=C(Cl)C=C1)C1=N[N-]C=N1	REAL250005015115	1	29	-1.0	-43.15	284.00	4.66	-38.49
CCC(C1=CC=C(F)C=C1)S(=O)(=O)C1=NNC=N1	REAL250005015116	0	30	0.0	-16.07	268.43	3.93	-12.14
CCC(C1=CC=C(F)C=C1)S(=O)(=O)C1=NN=C[N-]1	REAL250005015116	1	29	-1.0	-41.31	264.19	3.83	-37.48
CCC(C1=CC=C(F)C=C1)S(=O)(=O)C1=NC=N[N-]1	REAL250005015116	1	29	-1.0	-41.87	264.82	3.75	-38.12
CCC(C1=CC=C(F)C=C1)S(=O)(=O)C1=N[N-]C=N1	REAL250005015116	1	29	-1.0	-41.84	264.71	3.76	-38.08
CCC(C1=CC=C(F)C=C1F)S(=O)(=O)C1=NNC=N1	REAL250005015117	0	30	0.0	-19.09	268.54	4.54	-14.55
CCC(C1=CC=C(F)C=C1F)S(=O)(=O)C1=NN=C[N-]1	REAL250005015117	1	29	-1.0	-39.68	263.61	3.79	-35.89
CCC(C1=CC=C(F)C=C1F)S(=O)(=O)C1=NC=N[N-]1	REAL250005015117	1	29	-1.0	-40.13	264.21	3.72	-36.41
CCC(C1=CC=C(F)C=C1F)S(=O)(=O)C1=N[N-]C=N1	REAL250005015117	1	29	-1.0	-40.11	264.17	3.73	-36.38
CCC1=NOC(C(C)S(=O)(=O)C2=NNC=N2)=N1	REAL250005015118	0	28	0.0	-17.58	259.50	-0.58	-18.16
CCC1=NOC(C(C)S(=O)(=O)C2=NN=C[N-]2)=N1	REAL250005015118	1	27	-1.0	-39.15	255.06	-0.74	-39.89
CCC1=NOC(C(C)S(=O)(=O)C2=NC=N[N-]2)=N1	REAL250005015118	1	27	-1.0	-39.64	255.59	-0.79	-40.43
CCC1=NOC(C(C)S(=O)(=O)C2=N[N-]C=N2)=N1	REAL250005015118	1	27	-1.0	-39.64	255.56	-0.81	-40.45
O=S(=O)(CCCOCCC1=CC=CC=C1)C1=NNC=N1	REAL250005015119	0	37	0.0	-18.08	326.22	4.38	-13.70
O=S(=O)(CCCOCCC1=CC=CC=C1)C1=NN=C[N-]1	REAL250005015119	1	36	-1.0	-42.77	322.25	4.28	-38.49
O=S(=O)(CCCOCCC1=CC=CC=C1)C1=N[N-]C=N1	REAL250005015119	1	36	-1.0	-43.32	322.79	4.20	-39.12
O=S(=O)(CC1=CC=C(F)C(F)=C1)C1=NNC=N1	REAL250005015120	0	24	0.0	-18.97	240.41	2.87	-16.10
O=S(=O)(CC1=CC=C(F)C(F)=C1)C1=NN=C[N-]1	REAL250005015120	1	23	-1.0	-41.46	236.44	2.77	-38.69
O=S(=O)(CC1=CC=C(F)C(F)=C1)C1=N[N-]C=N1	REAL250005015120	1	23	-1.0	-42.15	236.98	2.69	-39.46
O=S(=O)(CC1=CC=CC(Cl)=N1)C1=NNC=N1	REAL250005015121	0	23	0.0	-20.61	239.56	1.34	-19.27
O=S(=O)(CC1=CC=CC(Cl)=N1)C1=NN=C[N-]1	REAL250005015121	1	22	-1.0	-46.19	235.59	1.25	-44.94
O=S(=O)(CC1=CC=CC(Cl)=N1)C1=N[N-]C=N1	REAL250005015121	1	22	-1.0	-46.52	236.14	1.16	-45.36
O=C(CS(=O)(=O)C1=NNC=N1)N(C1CC1)C1CCCC1	REAL250005015122	0	38	0.0	-23.00	309.26	3.48	-19.52
O=C(CS(=O)(=O)C1=N[N-]C=N1)N(C1CC1)C1CCCC1	REAL250005015122	1	37	-1.0	-48.98	294.06	3.18	-45.80
O=S(=O)(CC1=NN=C(C2CC2)O1)C1=NNC=N1	REAL250005015123	0	26	0.0	-21.36	251.20	-2.68	-24.04
O=S(=O)(CC1=NN=C(C2CC2)O1)C1=NN=C[N-]1	REAL250005015123	1	25	-1.0	-43.95	247.23	-2.78	-46.73
O=S(=O)(CC1=NN=C(C2CC2)O1)C1=NC=N[N-]1	REAL250005015123	1	25	-1.0	-44.33	247.81	-2.84	-47.17
O=S(=O)(CC1=NN=C(C2CC2)O1)C1=N[N-]C=N1	REAL250005015123	1	25	-1.0	-44.37	247.78	-2.86	-47.23
O=S(=O)(CCOC1CCCCCC1)C1=NNC=N1	REAL250005015124	0	37	0.0	-14.83	297.57	2.93	-11.90
O=S(=O)(CCOC1CCCCCC1)C1=NN=C[N-]1	REAL250005015124	1	36	-1.0	-40.29	293.60	2.83	-37.46
O=S(=O)(CCOC1CCCCCC1)C1=N[N-]C=N1	REAL250005015124	1	36	-1.0	-40.79	294.15	2.75	-38.04
O=S(=O)(CC1=NC(CC(F)(F)F)=NO1)C1=NNC=N1	REAL250005015125	0	25	0.0	-20.11	259.76	-0.76	-20.87
O=S(=O)(CC1=NC(CC(F)(F)F)=NO1)C1=NN=C[N-]1	REAL250005015125	1	24	-1.0	-40.82	255.79	-0.85	-41.67
O=S(=O)(CC1=NC(CC(F)(F)F)=NO1)C1=NC=N[N-]1	REAL250005015125	1	24	-1.0	-41.33	256.37	-0.92	-42.25
O=S(=O)(CC1=NC(CC(F)(F)F)=NO1)C1=N[N-]C=N1	REAL250005015125	1	24	-1.0	-41.32	256.33	-0.94	-42.26
CC1=NC(C)=C(CS(=O)(=O)C2=NNC=N2)S1	REAL250005015126	0	26	0.0	-17.97	253.17	1.19	-16.78
CC1=NC(C)=C(CS(=O)(=O)C2=NN=C[N-]2)S1	REAL250005015126	1	25	-1.0	-42.74	247.96	1.19	-41.55
CC1=NC(C)=C(CS(=O)(=O)C2=N[N-]C=N2)S1	REAL250005015126	1	25	-1.0	-43.23	248.51	1.10	-42.13
CC1=CC=CC(C(C)S(=O)(=O)C2=NNC=N2)=C1	REAL250005015127	0	30	0.0	-16.18	262.38	3.83	-12.35
CC1=CC=CC(C(C)S(=O)(=O)C2=NN=C[N-]2)=C1	REAL250005015127	1	29	-1.0	-43.38	259.19	3.77	-39.61
CC1=CC=CC(C(C)S(=O)(=O)C2=NC=N[N-]2)=C1	REAL250005015127	1	29	-1.0	-43.78	259.78	3.70	-40.08
CC1=CC=CC(C(C)S(=O)(=O)C2=N[N-]C=N2)=C1	REAL250005015127	1	29	-1.0	-43.78	259.69	3.69	-40.09
O=S(=O)(CC1=CC(Cl)=CC=C1Cl)C1=NNC=N1	REAL250005015128	0	24	0.0	-15.87	257.86	3.72	-12.15
O=S(=O)(CC1=CC(Cl)=CC=C1Cl)C1=NN=C[N-]1	REAL250005015128	1	23	-1.0	-41.82	253.90	3.62	-38.20
O=S(=O)(CC1=CC(Cl)=CC=C1Cl)C1=N[N-]C=N1	REAL250005015128	1	23	-1.0	-42.35	254.44	3.54	-38.81
COCC1=NC(CS(=O)(=O)C2=NNC=N2)=CS1	REAL250005015129	0	27	0.0	-19.96	267.94	-0.52	-20.48
COCC1=NC(CS(=O)(=O)C2=NN=C[N-]2)=CS1	REAL250005015129	1	26	-1.0	-46.15	263.97	-0.62	-46.77
COCC1=NC(CS(=O)(=O)C2=N[N-]C=N2)=CS1	REAL250005015129	1	26	-1.0	-46.50	264.52	-0.69	-47.19
CC(C)N(C)C(=O)C(C)S(=O)(=O)C1=NNC=N1	REAL250005015130	0	33	0.0	-23.06	276.52	1.57	-21.49
CC(C)N(C)C(=O)C(C)S(=O)(=O)C1=NN=C[N-]1	REAL250005015130	1	32	-1.0	-47.73	272.97	1.14	-46.59
CC(C)N(C)C(=O)C(C)S(=O)(=O)C1=NC=N[N-]1	REAL250005015130	1	32	-1.0	-48.11	273.56	1.07	-47.04
CC(C)N(C)C(=O)C(C)S(=O)(=O)C1=N[N-]C=N1	REAL250005015130	1	32	-1.0	-48.21	273.48	1.07	-47.14
COC(C)C1=NC(CS(=O)(=O)C2=NNC=N2)=CS1	REAL250005015131	0	30	0.0	-19.39	287.96	0.20	-19.19
COC(C)C1=NC(CS(=O)(=O)C2=NN=C[N-]2)=CS1	REAL250005015131	1	29	-1.0	-45.32	283.99	0.10	-45.22
COC(C)C1=NC(CS(=O)(=O)C2=N[N-]C=N2)=CS1	REAL250005015131	1	29	-1.0	-45.96	284.54	0.03	-45.93
COC(C)C1=NOC(CS(=O)(=O)C2=NNC=N2)=N1	REAL250005015132	0	29	0.0	-20.69	273.19	-2.14	-22.83
COC(C)C1=NOC(CS(=O)(=O)C2=NN=C[N-]2)=N1	REAL250005015132	1	28	-1.0	-41.73	269.22	-2.24	-43.97
COC(C)C1=NOC(CS(=O)(=O)C2=NC=N[N-]2)=N1	REAL250005015132	1	28	-1.0	-42.27	269.80	-2.30	-44.57
COC(C)C1=NOC(CS(=O)(=O)C2=N[N-]C=N2)=N1	REAL250005015132	1	28	-1.0	-42.24	269.76	-2.31	-44.55
CNC(=O)CC1=NOC(CS(=O)(=O)C2=NNC=N2)=N1	REAL250005015133	0	29	0.0	-29.35	278.97	-3.69	-33.04
CNC(=O)CC1=NOC(CS(=O)(=O)C2=NN=C[N-]2)=N1	REAL250005015133	1	28	-1.0	-48.71	275.00	-3.78	-52.49
CNC(=O)CC1=NOC(CS(=O)(=O)C2=NC=N[N-]2)=N1	REAL250005015133	1	28	-1.0	-49.21	275.58	-3.85	-53.06
CNC(=O)CC1=NOC(CS(=O)(=O)C2=N[N-]C=N2)=N1	REAL250005015133	1	28	-1.0	-49.24	275.55	-3.86	-53.10
O=S(=O)(CC1=CN2C=C(Cl)C=CC2=N1)C1=NNC=N1	REAL250005015134	0	27	0.0	-21.72	271.40	3.73	-17.99
O=S(=O)(CC1=CN2C=C(Cl)C=CC2=N1)C1=N[N-]C=N1	REAL250005015134	1	26	-1.0	-48.33	267.97	3.55	-44.78
CN(CC(F)(F)F)C(=O)CS(=O)(=O)C1=NNC=N1	REAL250005015135	0	27	0.0	-26.08	260.91	0.63	-25.45
CN(CC(F)(F)F)C(=O)CS(=O)(=O)C1=NN=C[N-]1	REAL250005015135	1	26	-1.0	-48.72	256.95	0.53	-48.19
CN(CC(F)(F)F)C(=O)CS(=O)(=O)C1=N[N-]C=N1	REAL250005015135	1	26	-1.0	-49.11	257.49	0.45	-48.66
CC(C)CN(C(=O)CS(=O)(=O)C1=NNC=N1)C1CC1	REAL250005015136	0	37	0.0	-23.65	306.70	2.91	-20.74
CC(C)CN(C(=O)CS(=O)(=O)C1=NN=C[N-]1)C1CC1	REAL250005015136	1	36	-1.0	-47.53	298.46	2.83	-44.70
CC(C)CN(C(=O)CS(=O)(=O)C1=N[N-]C=N1)C1CC1	REAL250005015136	1	36	-1.0	-48.00	299.00	2.75	-45.25
CC(C1CC1)N(C(=O)CS(=O)(=O)C1=NNC=N1)C1CC1	REAL250005015137	0	38	0.0	-22.37	313.43	3.59	-18.78
CC(C1CC1)N(C(=O)CS(=O)(=O)C1=N[N-]C=N1)C1CC1	REAL250005015137	1	37	-1.0	-46.94	310.01	3.42	-43.52
CC(C)CC(C)N(C)C(=O)CS(=O)(=O)C1=NNC=N1	REAL250005015138	0	39	0.0	-24.05	319.81	3.20	-20.85
CC(C)CC(C)N(C)C(=O)CS(=O)(=O)C1=NN=C[N-]1	REAL250005015138	1	38	-1.0	-48.32	315.86	3.10	-45.22
CC(C)CC(C)N(C)C(=O)CS(=O)(=O)C1=N[N-]C=N1	REAL250005015138	1	38	-1.0	-48.79	316.41	3.02	-45.77
CC(C1=NC=C(C(C)(C)C)O1)S(=O)(=O)C1=NNC=N1	REAL250005015139	0	35	0.0	-18.74	303.72	0.69	-18.05
CC(C1=NC=C(C(C)(C)C)O1)S(=O)(=O)C1=NN=C[N-]1	REAL250005015139	1	34	-1.0	-43.76	299.00	0.64	-43.12
CC(C1=NC=C(C(C)(C)C)O1)S(=O)(=O)C1=NC=N[N-]1	REAL250005015139	1	34	-1.0	-44.15	299.52	0.58	-43.57
CC(C1=NC=C(C(C)(C)C)O1)S(=O)(=O)C1=N[N-]C=N1	REAL250005015139	1	34	-1.0	-44.14	299.49	0.57	-43.57
CC1=C(CCS(=O)(=O)C2=NNC=N2)SC=N1	REAL250005015140	0	26	0.0	-17.45	253.17	1.28	-16.17
CC1=C(CCS(=O)(=O)C2=NN=C[N-]2)SC=N1	REAL250005015140	1	25	-1.0	-42.30	249.20	1.19	-41.11
CC1=C(CCS(=O)(=O)C2=N[N-]C=N2)SC=N1	REAL250005015140	1	25	-1.0	-42.85	249.74	1.10	-41.75
O=S(=O)(CC1=CC=C(F)C=C1F)C1=NNC=N1	REAL250005015141	0	24	0.0	-17.63	239.43	2.85	-14.78
O=S(=O)(CC1=CC=C(F)C=C1F)C1=NN=C[N-]1	REAL250005015141	1	23	-1.0	-42.46	235.45	2.75	-39.71
O=S(=O)(CC1=CC=C(F)C=C1F)C1=N[N-]C=N1	REAL250005015141	1	23	-1.0	-42.88	236.00	2.67	-40.21
O=S(=O)(CC1CC2=CC=CC=C2O1)C1=NNC=N1	REAL250005015142	0	29	0.0	-20.82	262.52	2.80	-18.02
O=S(=O)(CC1CC2=CC=CC=C2O1)C1=NN=C[N-]1	REAL250005015142	1	28	-1.0	-46.95	258.54	2.72	-44.23
O=S(=O)(CC1CC2=CC=CC=C2O1)C1=N[N-]C=N1	REAL250005015142	1	28	-1.0	-47.31	259.09	2.64	-44.67
CC1=C(CS(=O)(=O)C2=NNC=N2)C2=CC=CC=C2C=C1	REAL250005015143	0	33	0.0	-18.29	283.22	5.57	-12.72
CC1=C(CS(=O)(=O)C2=NN=C[N-]2)C2=CC=CC=C2C=C1	REAL250005015143	1	32	-1.0	-46.82	280.21	5.43	-41.39
CC1=C(CS(=O)(=O)C2=N[N-]C=N2)C2=CC=CC=C2C=C1	REAL250005015143	1	32	-1.0	-47.23	280.76	5.35	-41.88
O=S(=O)(CC1=NN(C2CCCC2)C=C1)C1=NNC=N1	REAL250005015144	0	34	0.0	-20.31	291.95	3.00	-17.31
O=S(=O)(CC1=NN(C2CCCC2)C=C1)C1=NN=C[N-]1	REAL250005015144	1	33	-1.0	-47.45	287.98	2.90	-44.55
O=S(=O)(CC1=NN(C2CCCC2)C=C1)C1=N[N-]C=N1	REAL250005015144	1	33	-1.0	-47.77	288.52	2.82	-44.95
CC1=C(C)SC(CS(=O)(=O)C2=NNC=N2)=N1	REAL250005015145	0	26	0.0	-18.75	253.18	1.17	-17.58
CC1=C(C)SC(CS(=O)(=O)C2=NN=C[N-]2)=N1	REAL250005015145	1	25	-1.0	-44.80	249.20	1.07	-43.73
CC1=C(C)SC(CS(=O)(=O)C2=NC=N[N-]2)=N1	REAL250005015145	1	25	-1.0	-45.14	249.77	1.00	-44.14
CC1=C(C)SC(CS(=O)(=O)C2=N[N-]C=N2)=N1	REAL250005015145	1	25	-1.0	-45.14	249.74	1.00	-44.14
O=[N+]([O-])C1=CC=CC(CS(=O)(=O)C2=NNC=N2)=C1	REAL250005015146	0	26	0.0	-22.15	255.91	3.43	-18.72
O=[N+]([O-])C1=CC=CC(CS(=O)(=O)C2=NN=C[N-]2)=C1	REAL250005015146	1	25	-1.0	-45.66	251.94	3.34	-42.32
O=[N+]([O-])C1=CC=CC(CS(=O)(=O)C2=N[N-]C=N2)=C1	REAL250005015146	1	25	-1.0	-46.01	252.49	3.25	-42.76
CS(=O)(=O)CCCCS(=O)(=O)C1=NNC=N1	REAL250005015147	0	29	0.0	-26.62	274.42	-1.15	-27.77
CS(=O)(=O)CCCCS(=O)(=O)C1=NN=C[N-]1	REAL250005015147	1	28	-1.0	-52.93	270.45	-1.25	-54.18
CS(=O)(=O)CCCCS(=O)(=O)C1=N[N-]C=N1	REAL250005015147	1	28	-1.0	-53.51	271.00	-1.33	-54.84
CC(CS(C)(=O)=O)CS(=O)(=O)C1=NNC=N1	REAL250005015148	0	29	0.0	-28.08	263.06	-1.07	-29.15
CC(CS(C)(=O)=O)CS(=O)(=O)C1=NN=C[N-]1	REAL250005015148	1	28	-1.0	-52.29	259.10	-1.16	-53.45
CC(CS(C)(=O)=O)CS(=O)(=O)C1=N[N-]C=N1	REAL250005015148	1	28	-1.0	-52.82	259.64	-1.25	-54.07
CC(C)C1=CN=C(CS(=O)(=O)C2=NNC=N2)O1	REAL250005015149	0	29	0.0	-19.84	267.39	-0.29	-20.13
CC(C)C1=CN=C(CS(=O)(=O)C2=NN=C[N-]2)O1	REAL250005015149	1	28	-1.0	-44.80	263.42	-0.38	-45.18
CC(C)C1=CN=C(CS(=O)(=O)C2=NC=N[N-]2)O1	REAL250005015149	1	28	-1.0	-45.15	263.99	-0.46	-45.61
CC(C)C1=CN=C(CS(=O)(=O)C2=N[N-]C=N2)O1	REAL250005015149	1	28	-1.0	-45.21	263.96	-0.47	-45.68
CCC1=NOC(C)=C1CS(=O)(=O)C1=NNC=N1	REAL250005015150	0	29	0.0	-18.17	259.09	2.44	-15.73
CCC1=NOC(C)=C1CS(=O)(=O)C1=NN=C[N-]1	REAL250005015150	1	28	-1.0	-41.14	262.08	2.18	-38.96
CCC1=NOC(C)=C1CS(=O)(=O)C1=N[N-]C=N1	REAL250005015150	1	28	-1.0	-41.55	262.62	2.09	-39.46
CC(C)(C)CCNC(=O)CS(=O)(=O)C1=NNC=N1	REAL250005015151	0	36	0.0	-23.63	303.95	0.54	-23.09
CC(C)(C)CCNC(=O)CS(=O)(=O)C1=NN=C[N-]1	REAL250005015151	1	35	-1.0	-46.79	299.98	0.44	-46.35
CC(C)(C)CCNC(=O)CS(=O)(=O)C1=N[N-]C=N1	REAL250005015151	1	35	-1.0	-47.23	300.52	0.36	-46.87
CC(NC(=O)CS(=O)(=O)C1=NNC=N1)C(=O)N(C)C	REAL250005015152	0	34	0.0	-23.98	300.41	-1.71	-25.69
CC(NC(=O)CS(=O)(=O)C1=NN=C[N-]1)C(=O)N(C)C	REAL250005015152	1	33	-1.0	-49.13	293.14	-1.85	-50.98
CC(NC(=O)CS(=O)(=O)C1=N[N-]C=N1)C(=O)N(C)C	REAL250005015152	1	33	-1.0	-49.67	293.69	-1.93	-51.60
O=S(=O)(CC1=CN(C2=CC=CC=C2)N=C1)C1=NNC=N1	REAL250005015153	0	31	0.0	-21.85	286.53	3.94	-17.91
O=S(=O)(CC1=CN(C2=CC=CC=C2)N=C1)C1=NN=C[N-]1	REAL250005015153	1	30	-1.0	-46.56	282.56	3.84	-42.72
O=S(=O)(CC1=CN(C2=CC=CC=C2)N=C1)C1=N[N-]C=N1	REAL250005015153	1	30	-1.0	-47.12	283.10	3.76	-43.36
O=S(=O)(CC1=CC2=CC=CC=C2O1)C1=NNC=N1	REAL250005015154	0	27	0.0	-20.48	255.58	3.25	-17.23
O=S(=O)(CC1=CC2=CC=CC=C2O1)C1=NN=C[N-]1	REAL250005015154	1	26	-1.0	-45.92	251.61	3.15	-42.77
O=S(=O)(CC1=CC2=CC=CC=C2O1)C1=NC=N[N-]1	REAL250005015154	1	26	-1.0	-46.54	252.19	3.09	-43.45
O=S(=O)(CC1=CC2=CC=CC=C2O1)C1=N[N-]C=N1	REAL250005015154	1	26	-1.0	-46.49	252.16	3.08	-43.41
CC(C1=NC(C2=NNC=N2)=NO1)S(=O)(=O)C1=NNC=N1	REAL250005015155	0	28	0.0	-25.27	272.75	-1.03	-26.30
CC(C1=NC(C2=NNC=N2)=NO1)S(=O)(=O)C1=N[N-]C=N1	REAL250005015155	1	27	-1.0	-47.36	269.33	-1.21	-48.57
O=C(NCCS(=O)(=O)C1=NNC=N1)C1CCCC1	REAL250005015156	0	34	0.0	-22.56	291.92	0.79	-21.77
O=C(NCCS(=O)(=O)C1=NN=C[N-]1)C1CCCC1	REAL250005015156	1	33	-1.0	-45.14	288.69	0.68	-44.46
O=C(NCCS(=O)(=O)C1=N[N-]C=N1)C1CCCC1	REAL250005015156	1	33	-1.0	-45.63	289.24	0.62	-45.01
O=S(=O)(CC1=NOC(C2=CC=CC=C2)=N1)C1=NNC=N1	REAL250005015157	0	29	0.0	-19.94	278.75	1.26	-18.68
O=S(=O)(CC1=NOC(C2=CC=CC=C2)=N1)C1=NN=C[N-]1	REAL250005015157	1	28	-1.0	-45.44	274.78	1.16	-44.28
O=S(=O)(CC1=NOC(C2=CC=CC=C2)=N1)C1=NC=N[N-]1	REAL250005015157	1	28	-1.0	-45.86	275.36	1.10	-44.76
O=S(=O)(CC1=NOC(C2=CC=CC=C2)=N1)C1=N[N-]C=N1	REAL250005015157	1	28	-1.0	-45.84	275.33	1.09	-44.75
O=S(=O)(CC1=CN=C(Cl)S1)C1=NNC=N1	REAL250005015158	0	20	0.0	-17.49	229.53	0.49	-17.00
O=S(=O)(CC1=CN=C(Cl)S1)C1=NN=C[N-]1	REAL250005015158	1	19	-1.0	-39.78	225.56	0.39	-39.39
O=S(=O)(CC1=CN=C(Cl)S1)C1=N[N-]C=N1	REAL250005015158	1	19	-1.0	-40.36	226.11	0.31	-40.05
CC1CC(C)CC(CCS(=O)(=O)C2=NNC=N2)C1	REAL250005015159	0	39	0.0	-15.47	311.65	4.93	-10.54
CC1CC(C)CC(CCS(=O)(=O)C2=NN=C[N-]2)C1	REAL250005015159	1	38	-1.0	-41.41	300.64	4.57	-36.84
CC1CC(C)CC(CCS(=O)(=O)C2=N[N-]C=N2)C1	REAL250005015159	1	38	-1.0	-41.92	301.18	4.50	-37.42
CC(C)S(=O)(=O)CCCS(=O)(=O)C1=NNC=N1	REAL250005015160	0	32	0.0	-28.06	291.62	-0.43	-28.49
CC(C)S(=O)(=O)CCCS(=O)(=O)C1=NN=C[N-]1	REAL250005015160	1	31	-1.0	-51.50	287.48	-0.54	-52.04
CC(C)S(=O)(=O)CCCS(=O)(=O)C1=N[N-]C=N1	REAL250005015160	1	31	-1.0	-51.99	288.02	-0.62	-52.61
CN1N=CC(CS(=O)(=O)C2=NNC=N2)=C1C(F)(F)F	REAL250005015161	0	27	0.0	-18.09	257.26	1.35	-16.74
CN1N=CC(CS(=O)(=O)C2=NN=C[N-]2)=C1C(F)(F)F	REAL250005015161	1	26	-1.0	-43.00	253.29	1.24	-41.76
CN1N=CC(CS(=O)(=O)C2=N[N-]C=N2)=C1C(F)(F)F	REAL250005015161	1	26	-1.0	-43.45	253.84	1.17	-42.28
CC(C1=CC=CC(Cl)=C1)S(=O)(=O)C1=NNC=N1	REAL250005015162	0	27	0.0	-15.45	257.68	3.67	-11.78
CC(C1=CC=CC(Cl)=C1)S(=O)(=O)C1=NN=C[N-]1	REAL250005015162	1	26	-1.0	-41.24	254.50	3.60	-37.64
CC(C1=CC=CC(Cl)=C1)S(=O)(=O)C1=NC=N[N-]1	REAL250005015162	1	26	-1.0	-41.64	255.09	3.54	-38.10
CC(C1=CC=CC(Cl)=C1)S(=O)(=O)C1=N[N-]C=N1	REAL250005015162	1	26	-1.0	-41.67	255.01	3.54	-38.13
COC1=CC=C(CS(=O)(=O)C2=NNC=N2)C=C1Cl	REAL250005015163	0	28	0.0	-19.31	273.23	2.60	-16.71
COC1=CC=C(CS(=O)(=O)C2=NN=C[N-]2)C=C1Cl	REAL250005015163	1	27	-1.0	-43.81	269.26	2.50	-41.31
COC1=CC=C(CS(=O)(=O)C2=N[N-]C=N2)C=C1Cl	REAL250005015163	1	27	-1.0	-44.48	269.81	2.42	-42.06
CC(C)(C)OC1=CC=CC(CS(=O)(=O)C2=NNC=N2)=N1	REAL250005015164	0	36	0.0	-18.80	308.90	2.92	-15.88
CC(C)(C)OC1=CC=CC(CS(=O)(=O)C2=NN=C[N-]2)=N1	REAL250005015164	1	35	-1.0	-44.95	304.93	2.83	-42.12
CC(C)(C)OC1=CC=CC(CS(=O)(=O)C2=N[N-]C=N2)=N1	REAL250005015164	1	35	-1.0	-45.51	305.48	2.75	-42.76
NC(=O)NC(=O)OCCCS(=O)(=O)C1=NNC=N1	REAL250005015165	0	29	0.0	-28.60	274.91	-3.27	-31.87
NC(=O)NC(=O)OCCCS(=O)(=O)C1=NN=C[N-]1	REAL250005015165	1	28	-1.0	-53.37	270.94	-3.37	-56.74
NC(=O)NC(=O)OCCCS(=O)(=O)C1=N[N-]C=N1	REAL250005015165	1	28	-1.0	-53.95	271.48	-3.44	-57.39
CCC(CC)N1C=CC(CS(=O)(=O)C2=NNC=N2)=N1	REAL250005015166	0	36	0.0	-20.62	307.91	3.17	-17.45
CCC(CC)N1C=CC(CS(=O)(=O)C2=NN=C[N-]2)=N1	REAL250005015166	1	35	-1.0	-47.86	305.75	3.23	-44.63
CCC(CC)N1C=CC(CS(=O)(=O)C2=N[N-]C=N2)=N1	REAL250005015166	1	35	-1.0	-48.17	306.30	3.15	-45.02
O=S(=O)(CC1=NOC(C2CCCCC2)=N1)C1=NNC=N1	REAL250005015167	0	35	0.0	-18.36	303.20	1.46	-16.90
O=S(=O)(CC1=NOC(C2CCCCC2)=N1)C1=NN=C[N-]1	REAL250005015167	1	34	-1.0	-43.21	299.23	1.36	-41.85
O=S(=O)(CC1=NOC(C2CCCCC2)=N1)C1=NC=N[N-]1	REAL250005015167	1	34	-1.0	-43.60	299.81	1.30	-42.30
O=S(=O)(CC1=NOC(C2CCCCC2)=N1)C1=N[N-]C=N1	REAL250005015167	1	34	-1.0	-43.66	299.78	1.28	-42.38
O=S(=O)(C1=NNC=N1)C1CCC2=C(Cl)C=CC=C21	REAL250005015168	0	28	0.0	-16.20	265.20	4.32	-11.88
O=S(=O)(C1=NN=C[N-]1)C1CCC2=C(Cl)C=CC=C21	REAL250005015168	1	27	-1.0	-41.82	261.15	4.21	-37.61
O=S(=O)(C1=NC=N[N-]1)C1CCC2=C(Cl)C=CC=C21	REAL250005015168	1	27	-1.0	-42.24	261.75	4.15	-38.09
O=S(=O)(C1=N[N-]C=N1)C1CCC2=C(Cl)C=CC=C21	REAL250005015168	1	27	-1.0	-42.27	261.70	4.13	-38.14
O=S(=O)(CC1=NC(C2CCCC2)=NO1)C1=NNC=N1	REAL250005015169	0	32	0.0	-19.08	284.84	0.71	-18.37
O=S(=O)(CC1=NC(C2CCCC2)=NO1)C1=NN=C[N-]1	REAL250005015169	1	31	-1.0	-40.89	280.65	0.53	-40.36
O=S(=O)(CC1=NC(C2CCCC2)=NO1)C1=NC=N[N-]1	REAL250005015169	1	31	-1.0	-41.36	281.22	0.46	-40.90
O=S(=O)(CC1=NC(C2CCCC2)=NO1)C1=N[N-]C=N1	REAL250005015169	1	31	-1.0	-41.33	281.19	0.44	-40.89
O=S(=O)(CC1=NC(C(F)(F)F)=CS1)C1=NNC=N1	REAL250005015170	0	23	0.0	-19.40	253.11	0.88	-18.52
O=S(=O)(CC1=NC(C(F)(F)F)=CS1)C1=NN=C[N-]1	REAL250005015170	1	22	-1.0	-43.08	249.46	0.82	-42.26
O=S(=O)(CC1=NC(C(F)(F)F)=CS1)C1=NC=N[N-]1	REAL250005015170	1	22	-1.0	-43.41	250.04	0.75	-42.66
O=S(=O)(CC1=NC(C(F)(F)F)=CS1)C1=N[N-]C=N1	REAL250005015170	1	22	-1.0	-43.45	250.00	0.74	-42.71
CC1=NC(CS(=O)(=O)C2=NNC=N2)=C(C)S1	REAL250005015171	0	26	0.0	-18.70	251.88	1.23	-17.47
CC1=NC(CS(=O)(=O)C2=NN=C[N-]2)=C(C)S1	REAL250005015171	1	25	-1.0	-45.26	249.20	1.05	-44.21
CC1=NC(CS(=O)(=O)C2=N[N-]C=N2)=C(C)S1	REAL250005015171	1	25	-1.0	-45.62	249.74	0.97	-44.65
O=S(=O)(CC1=NN=C(C2CC2)N1C1CC1)C1=NNC=N1	REAL250005015172	0	34	0.0	-24.14	304.11	4.50	-19.64
O=S(=O)(CC1=NN=C(C2CC2)N1C1CC1)C1=NN=C[N-]1	REAL250005015172	1	33	-1.0	-48.35	300.27	4.42	-43.93
O=S(=O)(CC1=NN=C(C2CC2)N1C1CC1)C1=NC=N[N-]1	REAL250005015172	1	33	-1.0	-48.86	300.85	4.35	-44.51
O=S(=O)(CC1=NN=C(C2CC2)N1C1CC1)C1=N[N-]C=N1	REAL250005015172	1	33	-1.0	-48.87	300.82	4.33	-44.54
COC1=CC=CC=C1CCCS(=O)(=O)C1=NNC=N1	REAL250005015173	0	34	0.0	-18.56	299.02	3.68	-14.88
COC1=CC=CC=C1CCCS(=O)(=O)C1=NN=C[N-]1	REAL250005015173	1	33	-1.0	-44.65	295.05	3.58	-41.07
COC1=CC=CC=C1CCCS(=O)(=O)C1=N[N-]C=N1	REAL250005015173	1	33	-1.0	-45.10	295.59	3.50	-41.60
COCC1=NC(CS(=O)(=O)C2=NNC=N2)=NO1	REAL250005015174	0	26	0.0	-21.56	252.93	-2.76	-24.32
COCC1=NC(CS(=O)(=O)C2=NN=C[N-]2)=NO1	REAL250005015174	1	25	-1.0	-46.49	248.96	-2.85	-49.34
COCC1=NC(CS(=O)(=O)C2=NC=N[N-]2)=NO1	REAL250005015174	1	25	-1.0	-46.92	249.54	-2.92	-49.84
COCC1=NC(CS(=O)(=O)C2=N[N-]C=N2)=NO1	REAL250005015174	1	25	-1.0	-46.96	249.51	-2.93	-49.89
O=S(=O)(CC1=CC=C(CF)C=C1)C1=NNC=N1	REAL250005015175	0	27	0.0	-18.00	255.68	3.57	-14.43
O=S(=O)(CC1=CC=C(CF)C=C1)C1=NN=C[N-]1	REAL250005015175	1	26	-1.0	-44.59	251.71	3.48	-41.11
O=S(=O)(CC1=CC=C(CF)C=C1)C1=N[N-]C=N1	REAL250005015175	1	26	-1.0	-45.11	252.26	3.40	-41.71
CC1=NNC(C)=C1NC(=O)CS(=O)(=O)C1=NNC=N1	REAL250005015176	0	31	0.0	-28.52	289.10	-1.37	-29.89
CC1=NNC(C)=C1NC(=O)CS(=O)(=O)C1=NN=C[N-]1	REAL250005015176	1	30	-1.0	-50.66	285.13	-1.46	-52.12
CC1=NNC(C)=C1NC(=O)CS(=O)(=O)C1=NC=N[N-]1	REAL250005015176	1	30	-1.0	-51.08	285.71	-1.53	-52.61
CC1=NNC(C)=C1NC(=O)CS(=O)(=O)C1=N[N-]C=N1	REAL250005015176	1	30	-1.0	-51.09	285.68	-1.55	-52.64
CCCN1C(C)=NN=C1CS(=O)(=O)C1=NNC=N1	REAL250005015177	0	32	0.0	-23.36	285.28	3.27	-20.09
CCCN1C(C)=NN=C1CS(=O)(=O)C1=NN=C[N-]1	REAL250005015177	1	31	-1.0	-47.30	281.31	3.16	-44.14
CCCN1C(C)=NN=C1CS(=O)(=O)C1=NC=N[N-]1	REAL250005015177	1	31	-1.0	-47.90	281.89	3.10	-44.80
CCCN1C(C)=NN=C1CS(=O)(=O)C1=N[N-]C=N1	REAL250005015177	1	31	-1.0	-47.93	281.86	3.09	-44.84
O=S(=O)(CC1=NC=C(Cl)C=C1Cl)C1=NNC=N1	REAL250005015178	0	23	0.0	-15.82	252.96	1.85	-13.97
O=S(=O)(CC1=NC=C(Cl)C=C1Cl)C1=NN=C[N-]1	REAL250005015178	1	22	-1.0	-41.63	248.98	1.76	-39.87
O=S(=O)(CC1=NC=C(Cl)C=C1Cl)C1=N[N-]C=N1	REAL250005015178	1	22	-1.0	-42.14	249.53	1.68	-40.46
CC(C)CN1N=CN=C1CS(=O)(=O)C1=NNC=N1	REAL250005015179	0	32	0.0	-19.59	279.84	2.75	-16.84
CC(C)CN1N=CN=C1CS(=O)(=O)C1=NN=C[N-]1	REAL250005015179	1	31	-1.0	-41.47	280.37	3.30	-38.17
CC(C)CN1N=CN=C1CS(=O)(=O)C1=NC=N[N-]1	REAL250005015179	1	31	-1.0	-42.08	280.95	3.24	-38.84
CC(C)CN1N=CN=C1CS(=O)(=O)C1=N[N-]C=N1	REAL250005015179	1	31	-1.0	-42.07	280.92	3.22	-38.85
O=S(=O)(CC1=NN(C2=CC=CC=C2)C=N1)C1=NNC=N1	REAL250005015180	0	30	0.0	-23.73	281.63	4.32	-19.41
O=S(=O)(CC1=NN(C2=CC=CC=C2)C=N1)C1=NN=C[N-]1	REAL250005015180	1	29	-1.0	-50.95	277.66	4.23	-46.72
O=S(=O)(CC1=NN(C2=CC=CC=C2)C=N1)C1=NC=N[N-]1	REAL250005015180	1	29	-1.0	-51.35	278.24	4.15	-47.20
O=S(=O)(CC1=NN(C2=CC=CC=C2)C=N1)C1=N[N-]C=N1	REAL250005015180	1	29	-1.0	-51.40	278.21	4.14	-47.26
CC(C)C1=C(CS(=O)(=O)C2=NNC=N2)N=CO1	REAL250005015181	0	29	0.0	-19.74	264.82	-0.52	-20.26
CC(C)C1=C(CS(=O)(=O)C2=NN=C[N-]2)N=CO1	REAL250005015181	1	28	-1.0	-46.05	260.85	-0.62	-46.67
CC(C)C1=C(CS(=O)(=O)C2=N[N-]C=N2)N=CO1	REAL250005015181	1	28	-1.0	-46.63	261.40	-0.70	-47.33
O=S(=O)(CC1=CC=C(CO)C=C1)C1=NNC=N1	REAL250005015182	0	28	0.0	-19.01	260.51	0.08	-18.93
O=S(=O)(CC1=CC=C(CO)C=C1)C1=NN=C[N-]1	REAL250005015182	1	27	-1.0	-45.02	256.54	-0.01	-45.03
O=S(=O)(CC1=CC=C(CO)C=C1)C1=N[N-]C=N1	REAL250005015182	1	27	-1.0	-45.47	257.08	-0.09	-45.56
O=C([N-]CCCS(=O)(=O)C1=NNC=N1)C(F)(F)F	REAL250005015183	0	26	-1.0	-45.55	266.27	-2.32	-47.87
CC1=NOC(C)=C1CCS(=O)(=O)C1=NNC=N1	REAL250005015184	0	29	0.0	-18.87	266.48	2.31	-16.56
CC1=NOC(C)=C1CCS(=O)(=O)C1=NN=C[N-]1	REAL250005015184	1	28	-1.0	-42.69	262.51	2.22	-40.47
CC1=NOC(C)=C1CCS(=O)(=O)C1=N[N-]C=N1	REAL250005015184	1	28	-1.0	-43.25	263.05	2.15	-41.10
O=S(=O)(CC1=CSC(C2CC2)=N1)C1=NNC=N1	REAL250005015185	0	27	0.0	-19.18	264.17	1.95	-17.23
O=S(=O)(CC1=CSC(C2CC2)=N1)C1=NN=C[N-]1	REAL250005015185	1	26	-1.0	-46.01	260.20	1.86	-44.15
O=S(=O)(CC1=CSC(C2CC2)=N1)C1=N[N-]C=N1	REAL250005015185	1	26	-1.0	-46.55	260.75	1.77	-44.78
O=S(=O)(CC1=NC=C(C2CC2)O1)C1=NNC=N1	REAL250005015186	0	27	0.0	-19.97	256.72	-0.12	-20.09
O=S(=O)(CC1=NC=C(C2CC2)O1)C1=NN=C[N-]1	REAL250005015186	1	26	-1.0	-44.92	252.75	-0.22	-45.14
O=S(=O)(CC1=NC=C(C2CC2)O1)C1=NC=N[N-]1	REAL250005015186	1	26	-1.0	-45.33	253.33	-0.29	-45.62
O=S(=O)(CC1=NC=C(C2CC2)O1)C1=N[N-]C=N1	REAL250005015186	1	26	-1.0	-45.33	253.30	-0.30	-45.63
O=C(NCCCS(=O)(=O)C1=NNC=N1)C1CCCC1	REAL250005015187	0	37	0.0	-21.16	313.44	1.57	-19.59
O=C(NCCCS(=O)(=O)C1=NN=C[N-]1)C1CCCC1	REAL250005015187	1	36	-1.0	-46.44	309.47	1.47	-44.97
O=C(NCCCS(=O)(=O)C1=N[N-]C=N1)C1CCCC1	REAL250005015187	1	36	-1.0	-47.02	310.01	1.39	-45.63
O=S(=O)(CC1=NC(Cl)=CC=C1Cl)C1=NNC=N1	REAL250005015188	0	23	0.0	-17.85	253.07	1.79	-16.06
O=S(=O)(CC1=NC(Cl)=CC=C1Cl)C1=NN=C[N-]1	REAL250005015188	1	22	-1.0	-44.53	249.18	1.68	-42.85
O=S(=O)(CC1=NC(Cl)=CC=C1Cl)C1=N[N-]C=N1	REAL250005015188	1	22	-1.0	-44.89	249.73	1.59	-43.30
O=S(=O)(CC1=NN=C(C(F)F)S1)C1=NNC=N1	REAL250005015189	0	22	0.0	-20.82	241.53	-0.21	-21.03
O=S(=O)(CC1=NN=C(C(F)F)S1)C1=NN=C[N-]1	REAL250005015189	1	21	-1.0	-41.42	238.06	-0.32	-41.74
O=S(=O)(CC1=NN=C(C(F)F)S1)C1=NC=N[N-]1	REAL250005015189	1	21	-1.0	-41.83	238.64	-0.38	-42.21
O=S(=O)(CC1=NN=C(C(F)F)S1)C1=N[N-]C=N1	REAL250005015189	1	21	-1.0	-41.87	238.61	-0.39	-42.26
O=S(=O)(CC1=CC=C(C(F)F)C=C1)C1=NNC=N1	REAL250005015190	0	27	0.0	-19.33	261.86	3.69	-15.64
O=S(=O)(CC1=CC=C(C(F)F)C=C1)C1=NN=C[N-]1	REAL250005015190	1	26	-1.0	-44.14	257.89	3.58	-40.56
O=S(=O)(CC1=CC=C(C(F)F)C=C1)C1=N[N-]C=N1	REAL250005015190	1	26	-1.0	-44.62	258.44	3.51	-41.11
O=S(=O)(CCCOCC1=CC=CC=C1)C1=NNC=N1	REAL250005015191	0	34	0.0	-19.00	304.72	3.60	-15.40
O=S(=O)(CCCOCC1=CC=CC=C1)C1=NN=C[N-]1	REAL250005015191	1	33	-1.0	-43.58	300.75	3.50	-40.08
O=S(=O)(CCCOCC1=CC=CC=C1)C1=N[N-]C=N1	REAL250005015191	1	33	-1.0	-44.14	301.30	3.42	-40.72
O=S(=O)(CCCC1=CC=CC=C1Cl)C1=NNC=N1	REAL250005015192	0	30	0.0	-18.09	283.38	4.69	-13.40
O=S(=O)(CCCC1=CC=CC=C1Cl)C1=NN=C[N-]1	REAL250005015192	1	29	-1.0	-43.94	279.30	4.59	-39.35
O=S(=O)(CCCC1=CC=CC=C1Cl)C1=N[N-]C=N1	REAL250005015192	1	29	-1.0	-44.52	279.84	4.51	-40.01
CCC1=NN=C(CS(=O)(=O)C2=NNC=N2)S1	REAL250005015193	0	25	0.0	-20.42	250.37	0.28	-20.14
CCC1=NN=C(CS(=O)(=O)C2=NN=C[N-]2)S1	REAL250005015193	1	24	-1.0	-44.01	246.40	0.19	-43.82
CCC1=NN=C(CS(=O)(=O)C2=NC=N[N-]2)S1	REAL250005015193	1	24	-1.0	-44.25	246.98	0.12	-44.13
CCC1=NN=C(CS(=O)(=O)C2=N[N-]C=N2)S1	REAL250005015193	1	24	-1.0	-44.30	246.95	0.10	-44.20
O=S(=O)(CC1=NN=NN1CC1CC1)C1=NNC=N1	REAL250005015194	0	29	0.0	-22.75	264.05	1.26	-21.49
O=S(=O)(CC1=NN=NN1CC1CC1)C1=NN=C[N-]1	REAL250005015194	1	28	-1.0	-40.51	266.13	1.10	-39.41
O=S(=O)(CC1=NN=NN1CC1CC1)C1=NC=N[N-]1	REAL250005015194	1	28	-1.0	-41.19	266.71	1.04	-40.15
O=S(=O)(CC1=NN=NN1CC1CC1)C1=N[N-]C=N1	REAL250005015194	1	28	-1.0	-41.16	266.68	1.03	-40.13
COCC1=NOC(C(C)S(=O)(=O)C2=NNC=N2)=N1	REAL250005015195	0	29	0.0	-18.46	271.16	-2.27	-20.73
COCC1=NOC(C(C)S(=O)(=O)C2=NN=C[N-]2)=N1	REAL250005015195	1	28	-1.0	-40.86	267.74	-2.32	-43.18
COCC1=NOC(C(C)S(=O)(=O)C2=NC=N[N-]2)=N1	REAL250005015195	1	28	-1.0	-41.27	268.33	-2.39	-43.66
COCC1=NOC(C(C)S(=O)(=O)C2=N[N-]C=N2)=N1	REAL250005015195	1	28	-1.0	-41.31	268.25	-2.38	-43.69
O=S(=O)(CC1=NC(C2CC2)=CS1)C1=NNC=N1	REAL250005015196	0	27	0.0	-18.46	263.34	1.93	-16.53
O=S(=O)(CC1=NC(C2CC2)=CS1)C1=NN=C[N-]1	REAL250005015196	1	26	-1.0	-44.13	259.37	1.84	-42.29
O=S(=O)(CC1=NC(C2CC2)=CS1)C1=NC=N[N-]1	REAL250005015196	1	26	-1.0	-44.48	259.95	1.77	-42.71
O=S(=O)(CC1=NC(C2CC2)=CS1)C1=N[N-]C=N1	REAL250005015196	1	26	-1.0	-44.51	259.92	1.76	-42.75
CC1=CC=C(CS(=O)(=O)C2=NNC=N2)C=C1C	REAL250005015197	0	30	0.0	-17.29	266.11	3.96	-13.33
CC1=CC=C(CS(=O)(=O)C2=NN=C[N-]2)C=C1C	REAL250005015197	1	29	-1.0	-44.04	262.14	3.86	-40.18
CC1=CC=C(CS(=O)(=O)C2=N[N-]C=N2)C=C1C	REAL250005015197	1	29	-1.0	-44.51	262.68	3.79	-40.72
CC(C1=NN=NN1C1CC1)S(=O)(=O)C1=NNC=N1	REAL250005015198	0	29	0.0	-24.57	266.90	0.71	-23.86
CC(C1=NN=NN1C1CC1)S(=O)(=O)C1=NN=C[N-]1	REAL250005015198	1	28	-1.0	-45.05	263.44	0.60	-44.45
CC(C1=NN=NN1C1CC1)S(=O)(=O)C1=NC=N[N-]1	REAL250005015198	1	28	-1.0	-45.51	264.03	0.53	-44.98
CC(C1=NN=NN1C1CC1)S(=O)(=O)C1=N[N-]C=N1	REAL250005015198	1	28	-1.0	-45.52	263.94	0.54	-44.98
O=S(=O)(CC1=NN=NN1CC(F)(F)F)C1=NNC=N1	REAL250005015199	0	25	0.0	-22.14	257.44	0.01	-22.13
O=S(=O)(CC1=NN=NN1CC(F)(F)F)C1=NN=C[N-]1	REAL250005015199	1	24	-1.0	-41.02	253.47	-0.09	-41.11
O=S(=O)(CC1=NN=NN1CC(F)(F)F)C1=NC=N[N-]1	REAL250005015199	1	24	-1.0	-41.82	254.05	-0.15	-41.97
O=S(=O)(CC1=NN=NN1CC(F)(F)F)C1=N[N-]C=N1	REAL250005015199	1	24	-1.0	-41.83	254.03	-0.17	-42.00
COC(=O)C1=CC=CC=C1CCS(=O)(=O)C1=NNC=N1	REAL250005015200	0	33	0.0	-19.89	295.10	3.94	-15.95
COC(=O)C1=CC=CC=C1CCS(=O)(=O)C1=NN=C[N-]1	REAL250005015200	1	32	-1.0	-49.12	291.13	3.84	-45.28
COC(=O)C1=CC=CC=C1CCS(=O)(=O)C1=N[N-]C=N1	REAL250005015200	1	32	-1.0	-49.63	291.68	3.76	-45.87
CC1=CC(F)=CC=C1CS(=O)(=O)C1=NNC=N1	REAL250005015201	0	27	0.0	-16.76	249.77	3.41	-13.35
CC1=CC(F)=CC=C1CS(=O)(=O)C1=NN=C[N-]1	REAL250005015201	1	26	-1.0	-41.12	244.47	3.36	-37.76
CC1=CC(F)=CC=C1CS(=O)(=O)C1=N[N-]C=N1	REAL250005015201	1	26	-1.0	-41.61	245.02	3.28	-38.33
O=S(=O)(CC1=NC=C(Cl)S1)C1=NNC=N1	REAL250005015202	0	20	0.0	-16.75	229.55	0.48	-16.27
O=S(=O)(CC1=NC=C(Cl)S1)C1=NN=C[N-]1	REAL250005015202	1	19	-1.0	-40.33	225.58	0.38	-39.95
O=S(=O)(CC1=NC=C(Cl)S1)C1=NC=N[N-]1	REAL250005015202	1	19	-1.0	-40.72	226.15	0.32	-40.40
O=S(=O)(CC1=NC=C(Cl)S1)C1=N[N-]C=N1	REAL250005015202	1	19	-1.0	-40.74	226.12	0.31	-40.43
CC1=CC(Cl)=CC=C1CS(=O)(=O)C1=NNC=N1	REAL250005015203	0	27	0.0	-16.34	260.09	3.86	-12.48
CC1=CC(Cl)=CC=C1CS(=O)(=O)C1=NN=C[N-]1	REAL250005015203	1	26	-1.0	-40.94	254.79	3.80	-37.14
CC1=CC(Cl)=CC=C1CS(=O)(=O)C1=N[N-]C=N1	REAL250005015203	1	26	-1.0	-41.50	255.35	3.73	-37.77
COC1=CC=CC(CS(=O)(=O)C2=NNC=N2)=N1	REAL250005015204	0	27	0.0	-19.91	254.90	-0.60	-20.51
COC1=CC=CC(CS(=O)(=O)C2=NN=C[N-]2)=N1	REAL250005015204	1	26	-1.0	-45.92	250.93	-0.70	-46.62
COC1=CC=CC(CS(=O)(=O)C2=N[N-]C=N2)=N1	REAL250005015204	1	26	-1.0	-46.51	251.48	-0.78	-47.29
O=S(=O)(CC1=NC=NN1CCF)C1=NNC=N1	REAL250005015205	0	26	0.0	-20.09	250.98	1.99	-18.10
O=S(=O)(CC1=NC=NN1CCF)C1=NN=C[N-]1	REAL250005015205	1	25	-1.0	-41.81	247.01	1.89	-39.92
O=S(=O)(CC1=NC=NN1CCF)C1=NC=N[N-]1	REAL250005015205	1	25	-1.0	-42.39	247.59	1.82	-40.57
O=S(=O)(CC1=NC=NN1CCF)C1=N[N-]C=N1	REAL250005015205	1	25	-1.0	-42.39	247.55	1.82	-40.57
COC1=CC=C(CS(=O)(=O)C2=NNC=N2)N=N1	REAL250005015206	0	26	0.0	-21.86	249.88	-1.93	-23.79
COC1=CC=C(CS(=O)(=O)C2=NN=C[N-]2)N=N1	REAL250005015206	1	25	-1.0	-45.93	245.91	-2.03	-47.96
COC1=CC=C(CS(=O)(=O)C2=N[N-]C=N2)N=N1	REAL250005015206	1	25	-1.0	-46.59	246.45	-2.12	-48.71
CC(C)(C)N1N=CN=C1CS(=O)(=O)C1=NNC=N1	REAL250005015207	0	32	0.0	-19.33	266.17	2.97	-16.36
CC(C)(C)N1N=CN=C1CS(=O)(=O)C1=NN=C[N-]1	REAL250005015207	1	31	-1.0	-41.38	261.55	2.87	-38.51
CC(C)(C)N1N=CN=C1CS(=O)(=O)C1=NC=N[N-]1	REAL250005015207	1	31	-1.0	-42.11	262.13	2.81	-39.30
CC(C)(C)N1N=CN=C1CS(=O)(=O)C1=N[N-]C=N1	REAL250005015207	1	31	-1.0	-42.05	262.08	2.79	-39.26
O=S(=O)(CC1=NN=C2CCCCN12)C1=NNC=N1	REAL250005015208	0	30	0.0	-24.48	265.13	2.69	-21.79
O=S(=O)(CC1=NN=C2CCCCN12)C1=NN=C[N-]1	REAL250005015208	1	29	-1.0	-48.20	261.16	2.59	-45.61
O=S(=O)(CC1=NN=C2CCCCN12)C1=NC=N[N-]1	REAL250005015208	1	29	-1.0	-48.82	261.74	2.52	-46.30
O=S(=O)(CC1=NN=C2CCCCN12)C1=N[N-]C=N1	REAL250005015208	1	29	-1.0	-48.79	261.70	2.51	-46.28
N#CC1(CCCS(=O)(=O)C2=NNC=N2)CCOCC1	REAL250005015209	0	35	0.0	-24.46	296.58	1.83	-22.63
N#CC1(CCCS(=O)(=O)C2=NN=C[N-]2)CCOCC1	REAL250005015209	1	34	-1.0	-48.26	292.61	1.73	-46.53
N#CC1(CCCS(=O)(=O)C2=N[N-]C=N2)CCOCC1	REAL250005015209	1	34	-1.0	-48.70	293.16	1.65	-47.05
CC(C)N1N=CN=C1CS(=O)(=O)C1=NNC=N1	REAL250005015210	0	29	0.0	-20.13	265.47	2.51	-17.62
CC(C)N1N=CN=C1CS(=O)(=O)C1=NN=C[N-]1	REAL250005015210	1	28	-1.0	-42.24	261.50	2.43	-39.81
CC(C)N1N=CN=C1CS(=O)(=O)C1=NC=N[N-]1	REAL250005015210	1	28	-1.0	-42.90	262.08	2.35	-40.55
CC(C)N1N=CN=C1CS(=O)(=O)C1=N[N-]C=N1	REAL250005015210	1	28	-1.0	-42.86	262.05	2.34	-40.52
O=S(=O)(CC1=NN=C2CCCCCN12)C1=NNC=N1	REAL250005015211	0	33	0.0	-24.06	278.29	2.99	-21.07
O=S(=O)(CC1=NN=C2CCCCCN12)C1=NN=C[N-]1	REAL250005015211	1	32	-1.0	-47.31	274.32	2.90	-44.41
O=S(=O)(CC1=NN=C2CCCCCN12)C1=NC=N[N-]1	REAL250005015211	1	32	-1.0	-47.51	274.90	2.82	-44.69
O=S(=O)(CC1=NN=C2CCCCCN12)C1=N[N-]C=N1	REAL250005015211	1	32	-1.0	-47.64	274.87	2.81	-44.83
CC1=CC=C(CS(=O)(=O)C2=NNC=N2)C(Cl)=C1	REAL250005015212	0	27	0.0	-16.71	262.59	3.87	-12.84
CC1=CC=C(CS(=O)(=O)C2=NN=C[N-]2)C(Cl)=C1	REAL250005015212	1	26	-1.0	-44.17	258.62	3.77	-40.40
CC1=CC=C(CS(=O)(=O)C2=N[N-]C=N2)C(Cl)=C1	REAL250005015212	1	26	-1.0	-44.74	259.17	3.71	-41.03
COC(=O)C1=CC=CC(CS(=O)(=O)C2=NNC=N2)=N1	REAL250005015213	0	29	0.0	-23.09	278.46	1.52	-21.57
COC(=O)C1=CC=CC(CS(=O)(=O)C2=NN=C[N-]2)=N1	REAL250005015213	1	28	-1.0	-47.71	274.49	1.43	-46.28
COC(=O)C1=CC=CC(CS(=O)(=O)C2=N[N-]C=N2)=N1	REAL250005015213	1	28	-1.0	-48.01	275.04	1.34	-46.67
O=S(=O)(CC1=NC=NN1C1=CC=CC=C1)C1=NNC=N1	REAL250005015214	0	30	0.0	-21.86	278.82	4.26	-17.60
O=S(=O)(CC1=NC=NN1C1=CC=CC=C1)C1=NN=C[N-]1	REAL250005015214	1	29	-1.0	-44.18	274.85	4.16	-40.02
O=S(=O)(CC1=NC=NN1C1=CC=CC=C1)C1=NC=N[N-]1	REAL250005015214	1	29	-1.0	-44.41	275.43	4.09	-40.32
O=S(=O)(CC1=NC=NN1C1=CC=CC=C1)C1=N[N-]C=N1	REAL250005015214	1	29	-1.0	-44.49	275.39	4.08	-40.41
CC(C)(C#N)CCCCS(=O)(=O)C1=NNC=N1	REAL250005015215	0	33	0.0	-22.49	286.80	3.38	-19.11
CC(C)(C#N)CCCCS(=O)(=O)C1=NN=C[N-]1	REAL250005015215	1	32	-1.0	-45.88	282.83	3.28	-42.60
CC(C)(C#N)CCCCS(=O)(=O)C1=N[N-]C=N1	REAL250005015215	1	32	-1.0	-46.42	283.38	3.20	-43.22
O=S(=O)(CC1=NC(C2=CC=CS2)=NN1)C1=NNC=N1	REAL250005015216	0	27	0.0	-22.24	274.50	1.64	-20.60
O=S(=O)(CC1=C(C2CC2)ON=C1)C1=NNC=N1	REAL250005015217	0	27	0.0	-18.52	255.08	2.51	-16.01
O=S(=O)(CC1=C(C2CC2)ON=C1)C1=NN=C[N-]1	REAL250005015217	1	26	-1.0	-41.26	251.11	2.41	-38.85
O=S(=O)(CC1=C(C2CC2)ON=C1)C1=N[N-]C=N1	REAL250005015217	1	26	-1.0	-41.73	251.66	2.34	-39.39
CC1=CC(NC(=O)CS(=O)(=O)C2=NNC=N2)=CC(C)=C1	REAL250005015218	0	34	0.0	-25.24	304.12	2.36	-22.88
CC1=CC(NC(=O)CS(=O)(=O)C2=NN=C[N-]2)=CC(C)=C1	REAL250005015218	1	33	-1.0	-48.73	300.15	2.26	-46.47
CC1=CC(NC(=O)CS(=O)(=O)C2=NC=N[N-]2)=CC(C)=C1	REAL250005015218	1	33	-1.0	-49.10	300.73	2.19	-46.91
CC1=CC(NC(=O)CS(=O)(=O)C2=N[N-]C=N2)=CC(C)=C1	REAL250005015218	1	33	-1.0	-49.13	300.70	2.18	-46.95
CC(CCS(=O)(=O)C1=NNC=N1)OCC1=CC=CC=C1	REAL250005015219	0	37	0.0	-18.20	324.26	4.37	-13.83
CC(CCS(=O)(=O)C1=NN=C[N-]1)OCC1=CC=CC=C1	REAL250005015219	1	36	-1.0	-45.03	320.29	4.28	-40.75
CC(CCS(=O)(=O)C1=N[N-]C=N1)OCC1=CC=CC=C1	REAL250005015219	1	36	-1.0	-45.63	320.84	4.19	-41.44
CC1=NN(C)C(NC(=O)CS(=O)(=O)C2=NNC=N2)=C1	REAL250005015220	0	31	0.0	-28.45	283.34	0.27	-28.18
CC1=NN(C)C(NC(=O)CS(=O)(=O)C2=NN=C[N-]2)=C1	REAL250005015220	1	30	-1.0	-49.28	279.37	0.17	-49.11
CC1=NN(C)C(NC(=O)CS(=O)(=O)C2=N[N-]C=N2)=C1	REAL250005015220	1	30	-1.0	-49.72	279.91	0.10	-49.62
CCCN1N=CN=C1CS(=O)(=O)C1=NNC=N1	REAL250005015222	0	29	0.0	-20.13	266.57	2.57	-17.56
CCCN1N=CN=C1CS(=O)(=O)C1=NN=C[N-]1	REAL250005015222	1	28	-1.0	-41.93	262.63	2.46	-39.47
CCCN1N=CN=C1CS(=O)(=O)C1=NC=N[N-]1	REAL250005015222	1	28	-1.0	-42.22	263.20	2.40	-39.82
CCCN1N=CN=C1CS(=O)(=O)C1=N[N-]C=N1	REAL250005015222	1	28	-1.0	-42.29	263.17	2.38	-39.91
O=S(=O)(CC1=NC=CN1C1=CC=CC=C1)C1=NNC=N1	REAL250005015223	0	31	0.0	-21.16	285.19	4.36	-16.80
O=S(=O)(CC1=NC=CN1C1=CC=CC=C1)C1=NN=C[N-]1	REAL250005015223	1	30	-1.0	-46.97	280.10	4.22	-42.75
O=S(=O)(CC1=NC=CN1C1=CC=CC=C1)C1=N[N-]C=N1	REAL250005015223	1	30	-1.0	-47.26	280.64	4.15	-43.11
CCCCCCCCCS(=O)(=O)C1=NNC=N1	REAL250005015224	0	38	0.0	-15.74	318.28	5.20	-10.54
CCCCCCCCCS(=O)(=O)C1=NN=C[N-]1	REAL250005015224	1	37	-1.0	-41.29	314.31	5.10	-36.19
CCCCCCCCCS(=O)(=O)C1=N[N-]C=N1	REAL250005015224	1	37	-1.0	-41.92	314.85	5.02	-36.90
CC1=NC(CS(=O)(=O)C2=NNC=N2)=NC2=CC=CC=C12	REAL250005015225	0	31	0.0	-23.82	282.41	2.58	-21.24
CC1=NC(CS(=O)(=O)C2=NN=C[N-]2)=NC2=CC=CC=C12	REAL250005015225	1	30	-1.0	-53.15	278.44	2.47	-50.68
CC1=NC(CS(=O)(=O)C2=NC=N[N-]2)=NC2=CC=CC=C12	REAL250005015225	1	30	-1.0	-53.39	279.01	2.41	-50.98
CC1=NC(CS(=O)(=O)C2=N[N-]C=N2)=NC2=CC=CC=C12	REAL250005015225	1	30	-1.0	-53.48	278.98	2.39	-51.09
O=S(=O)(CC1=CC=CC(C(F)F)=C1)C1=NNC=N1	REAL250005015226	0	27	0.0	-20.23	261.87	3.69	-16.54
O=S(=O)(CC1=CC=CC(C(F)F)=C1)C1=NN=C[N-]1	REAL250005015226	1	26	-1.0	-47.60	257.89	3.60	-44.00
O=S(=O)(CC1=CC=CC(C(F)F)=C1)C1=N[N-]C=N1	REAL250005015226	1	26	-1.0	-48.01	258.44	3.52	-44.49
COC1=CC=C(CCS(=O)(=O)C2=NNC=N2)C=C1	REAL250005015227	0	31	0.0	-17.84	278.70	2.84	-15.00
COC1=CC=C(CCS(=O)(=O)C2=NN=C[N-]2)C=C1	REAL250005015227	1	30	-1.0	-43.22	274.73	2.75	-40.47
COC1=CC=C(CCS(=O)(=O)C2=N[N-]C=N2)C=C1	REAL250005015227	1	30	-1.0	-43.76	275.28	2.66	-41.10
COC1=CC=NC(CS(=O)(=O)C2=NNC=N2)=C1OC	REAL250005015228	0	31	0.0	-21.89	282.08	0.12	-21.77
COC1=CC=NC(CS(=O)(=O)C2=NN=C[N-]2)=C1OC	REAL250005015228	1	30	-1.0	-49.97	278.11	0.03	-49.94
COC1=CC=NC(CS(=O)(=O)C2=N[N-]C=N2)=C1OC	REAL250005015228	1	30	-1.0	-50.38	278.66	-0.06	-50.44
O=S(=O)(C1=NNC=N1)C1CCC2=CC(Cl)=CC=C21	REAL250005015229	0	28	0.0	-16.51	265.39	4.36	-12.15
O=S(=O)(C1=NN=C[N-]1)C1CCC2=CC(Cl)=CC=C21	REAL250005015229	1	27	-1.0	-41.56	261.47	4.23	-37.33
O=S(=O)(C1=NC=N[N-]1)C1CCC2=CC(Cl)=CC=C21	REAL250005015229	1	27	-1.0	-41.99	262.02	4.18	-37.81
O=S(=O)(C1=N[N-]C=N1)C1CCC2=CC(Cl)=CC=C21	REAL250005015229	1	27	-1.0	-41.99	262.02	4.16	-37.83
O=S(=O)(CC1=CC=NC(Cl)=C1)C1=NNC=N1	REAL250005015230	0	23	0.0	-19.28	239.45	1.41	-17.87
O=S(=O)(CC1=CC=NC(Cl)=C1)C1=NN=C[N-]1	REAL250005015230	1	22	-1.0	-41.49	235.48	1.31	-40.18
O=S(=O)(CC1=CC=NC(Cl)=C1)C1=N[N-]C=N1	REAL250005015230	1	22	-1.0	-41.99	236.03	1.24	-40.75
COC1=NC(C)=CC(C)=C1CS(=O)(=O)C1=NNC=N1	REAL250005015231	0	33	0.0	-19.44	289.83	0.79	-18.65
COC1=NC(C)=CC(C)=C1CS(=O)(=O)C1=NN=C[N-]1	REAL250005015231	1	32	-1.0	-47.10	285.86	0.69	-46.41
COC1=NC(C)=CC(C)=C1CS(=O)(=O)C1=N[N-]C=N1	REAL250005015231	1	32	-1.0	-47.63	286.41	0.62	-47.01
O=S(=O)(CC[C@@H](O)C1=CC=CC=C1)C1=NNC=N1	REAL250005015232	0	31	0.0	-18.16	277.98	1.19	-16.97
O=S(=O)(CC[C@@H](O)C1=CC=CC=C1)C1=NN=C[N-]1	REAL250005015232	1	30	-1.0	-44.05	274.01	1.09	-42.96
O=S(=O)(CC[C@@H](O)C1=CC=CC=C1)C1=N[N-]C=N1	REAL250005015232	1	30	-1.0	-44.59	274.56	1.00	-43.59
O=S(=O)(CC1=CC=C(C(F)(F)F)C=N1)C1=NNC=N1	REAL250005015233	0	26	0.0	-18.67	261.59	1.86	-16.81
O=S(=O)(CC1=CC=C(C(F)(F)F)C=N1)C1=NN=C[N-]1	REAL250005015233	1	25	-1.0	-42.60	257.62	1.77	-40.83
O=S(=O)(CC1=CC=C(C(F)(F)F)C=N1)C1=N[N-]C=N1	REAL250005015233	1	25	-1.0	-42.99	258.17	1.69	-41.30
O=C(CS(=O)(=O)C1=NNC=N1)NC(C1CC1)C1CC1	REAL250005015234	0	35	0.0	-23.11	304.20	1.91	-21.20
O=C(CS(=O)(=O)C1=NN=C[N-]1)NC(C1CC1)C1CC1	REAL250005015234	1	34	-1.0	-47.28	300.23	1.81	-45.47
O=C(CS(=O)(=O)C1=N[N-]C=N1)NC(C1CC1)C1CC1	REAL250005015234	1	34	-1.0	-47.66	300.77	1.74	-45.92
CCC(C)(C)C1=CC=C(CS(=O)(=O)C2=NNC=N2)C=C1	REAL250005015235	0	39	0.0	-16.63	318.13	5.55	-11.08
CCC(C)(C)C1=CC=C(CS(=O)(=O)C2=NN=C[N-]2)C=C1	REAL250005015235	1	38	-1.0	-43.05	314.15	5.45	-37.60
CCC(C)(C)C1=CC=C(CS(=O)(=O)C2=N[N-]C=N2)C=C1	REAL250005015235	1	38	-1.0	-43.58	314.70	5.37	-38.21
O=S(=O)(CC1CCCS(=O)(=O)C1)C1=NNC=N1	REAL250005015236	0	30	0.0	-28.95	265.27	-0.78	-29.73
O=S(=O)(CC1CCCS(=O)(=O)C1)C1=NN=C[N-]1	REAL250005015236	1	29	-1.0	-53.76	261.30	-0.88	-54.64
O=S(=O)(CC1CCCS(=O)(=O)C1)C1=N[N-]C=N1	REAL250005015236	1	29	-1.0	-54.25	261.85	-0.96	-55.21
CCOC1=CC=C(CS(=O)(=O)C2=NNC=N2)N=C1	REAL250005015237	0	30	0.0	-19.42	274.14	1.11	-18.31
CCOC1=CC=C(CS(=O)(=O)C2=NN=C[N-]2)N=C1	REAL250005015237	1	29	-1.0	-45.20	270.17	1.00	-44.20
CCOC1=CC=C(CS(=O)(=O)C2=N[N-]C=N2)N=C1	REAL250005015237	1	29	-1.0	-45.62	270.72	0.93	-44.69
O=S(=O)(CC1=CC=C(Cl)C=N1)C1=NNC=N1	REAL250005015238	0	23	0.0	-18.26	239.45	1.40	-16.86
O=S(=O)(CC1=CC=C(Cl)C=N1)C1=NN=C[N-]1	REAL250005015238	1	22	-1.0	-43.05	235.48	1.30	-41.75
O=S(=O)(CC1=CC=C(Cl)C=N1)C1=N[N-]C=N1	REAL250005015238	1	22	-1.0	-43.41	236.03	1.23	-42.18
COC1=CC(C)=NC(CS(=O)(=O)C2=NNC=N2)=C1	REAL250005015239	0	30	0.0	-20.05	274.06	0.84	-19.21
COC1=CC(C)=NC(CS(=O)(=O)C2=NN=C[N-]2)=C1	REAL250005015239	1	29	-1.0	-47.20	270.09	0.74	-46.46
COC1=CC(C)=NC(CS(=O)(=O)C2=N[N-]C=N2)=C1	REAL250005015239	1	29	-1.0	-47.71	270.63	0.66	-47.05
CCN1N=NC(C)=C1CS(=O)(=O)C1=NNC=N1	REAL250005015240	0	29	0.0	-21.05	263.78	0.56	-20.49
CCN1N=NC(C)=C1CS(=O)(=O)C1=NN=C[N-]1	REAL250005015240	1	28	-1.0	-41.11	259.77	0.46	-40.65
CCN1N=NC(C)=C1CS(=O)(=O)C1=N[N-]C=N1	REAL250005015240	1	28	-1.0	-41.64	260.32	0.38	-41.26
O=S(=O)(CC1=NN=C(C2CC2)S1)C1=NNC=N1	REAL250005015241	0	26	0.0	-20.55	260.20	1.14	-19.41
O=S(=O)(CC1=NN=C(C2CC2)S1)C1=NN=C[N-]1	REAL250005015241	1	25	-1.0	-44.46	256.23	1.04	-43.42
O=S(=O)(CC1=NN=C(C2CC2)S1)C1=NC=N[N-]1	REAL250005015241	1	25	-1.0	-44.77	256.81	0.97	-43.80
O=S(=O)(CC1=NN=C(C2CC2)S1)C1=N[N-]C=N1	REAL250005015241	1	25	-1.0	-44.81	256.78	0.96	-43.85
COC1=CC(CS(=O)(=O)C2=NNC=N2)=CC=C1Cl	REAL250005015242	0	28	0.0	-18.64	273.23	2.60	-16.04
COC1=CC(CS(=O)(=O)C2=NN=C[N-]2)=CC=C1Cl	REAL250005015242	1	27	-1.0	-41.83	269.27	2.50	-39.33
COC1=CC(CS(=O)(=O)C2=N[N-]C=N2)=CC=C1Cl	REAL250005015242	1	27	-1.0	-42.39	269.81	2.42	-39.97
O=S(=O)(CC1=C(Cl)C=CS1)C1=NNC=N1	REAL250005015243	0	21	0.0	-16.09	233.20	2.29	-13.80
O=S(=O)(CC1=C(Cl)C=CS1)C1=NN=C[N-]1	REAL250005015243	1	20	-1.0	-42.60	229.24	2.20	-40.40
O=S(=O)(CC1=C(Cl)C=CS1)C1=N[N-]C=N1	REAL250005015243	1	20	-1.0	-43.02	229.78	2.12	-40.90
COC1=CC=NC(CS(=O)(=O)C2=NNC=N2)=N1	REAL250005015244	0	26	0.0	-19.85	250.00	-1.60	-21.45
COC1=CC=NC(CS(=O)(=O)C2=NN=C[N-]2)=N1	REAL250005015244	1	25	-1.0	-45.87	246.03	-1.70	-47.57
COC1=CC=NC(CS(=O)(=O)C2=NC=N[N-]2)=N1	REAL250005015244	1	25	-1.0	-46.25	246.61	-1.76	-48.01
COC1=CC=NC(CS(=O)(=O)C2=N[N-]C=N2)=N1	REAL250005015244	1	25	-1.0	-46.29	246.58	-1.78	-48.07
O=[N+]([O-])C1=CC=CC=C1CS(=O)(=O)C1=NNC=N1	REAL250005015245	0	26	0.0	-21.74	248.41	3.93	-17.81
O=[N+]([O-])C1=CC=CC=C1CS(=O)(=O)C1=NN=C[N-]1	REAL250005015245	1	25	-1.0	-51.41	244.40	3.84	-47.57
O=[N+]([O-])C1=CC=CC=C1CS(=O)(=O)C1=N[N-]C=N1	REAL250005015245	1	25	-1.0	-51.61	244.95	3.75	-47.86
O=S(=O)(CCC1=CC=C(Cl)C=C1)C1=NNC=N1	REAL250005015246	0	27	0.0	-16.74	265.93	4.06	-12.68
O=S(=O)(CCC1=CC=C(Cl)C=C1)C1=NN=C[N-]1	REAL250005015246	1	26	-1.0	-41.29	261.96	3.97	-37.32
O=S(=O)(CCC1=CC=C(Cl)C=C1)C1=N[N-]C=N1	REAL250005015246	1	26	-1.0	-41.88	262.50	3.88	-38.00
CC(C)C1=NN=C(CS(=O)(=O)C2=NNC=N2)S1	REAL250005015247	0	28	0.0	-20.12	271.19	0.87	-19.25
CC(C)C1=NN=C(CS(=O)(=O)C2=NN=C[N-]2)S1	REAL250005015247	1	27	-1.0	-43.85	267.22	0.78	-43.07
CC(C)C1=NN=C(CS(=O)(=O)C2=NC=N[N-]2)S1	REAL250005015247	1	27	-1.0	-44.21	267.80	0.71	-43.50
CC(C)C1=NN=C(CS(=O)(=O)C2=N[N-]C=N2)S1	REAL250005015247	1	27	-1.0	-44.27	267.77	0.70	-43.57
O=C1NC2CCCCC2CC1S(=O)(=O)C1=NNC=N1	REAL250005015248	0	35	0.0	-17.77	282.17	0.67	-17.10
O=C1NC2CCCCC2CC1S(=O)(=O)C1=NN=C[N-]1	REAL250005015248	1	34	-1.0	-50.95	277.34	0.55	-50.40
O=C1NC2CCCCC2CC1S(=O)(=O)C1=NC=N[N-]1	REAL250005015248	1	34	-1.0	-51.44	277.88	0.50	-50.94
O=C1NC2CCCCC2CC1S(=O)(=O)C1=N[N-]C=N1	REAL250005015248	1	34	-1.0	-51.39	277.84	0.49	-50.90
CC1=NN(C)C(C)=C1NC(=O)CS(=O)(=O)C1=NNC=N1	REAL250005015249	0	34	0.0	-29.69	305.94	-0.24	-29.93
CC1=NN(C)C(C)=C1NC(=O)CS(=O)(=O)C1=NN=C[N-]1	REAL250005015249	1	33	-1.0	-52.42	301.97	-0.34	-52.76
CC1=NN(C)C(C)=C1NC(=O)CS(=O)(=O)C1=NC=N[N-]1	REAL250005015249	1	33	-1.0	-52.93	302.55	-0.40	-53.33
CC1=NN(C)C(C)=C1NC(=O)CS(=O)(=O)C1=N[N-]C=N1	REAL250005015249	1	33	-1.0	-52.94	302.52	-0.42	-53.36
CC1=CC=CC(Cl)=C1CS(=O)(=O)C1=NNC=N1	REAL250005015250	0	27	0.0	-16.43	256.85	3.79	-12.64
CC1=CC=CC(Cl)=C1CS(=O)(=O)C1=NN=C[N-]1	REAL250005015250	1	26	-1.0	-44.27	252.88	3.69	-40.58
CC1=CC=CC(Cl)=C1CS(=O)(=O)C1=N[N-]C=N1	REAL250005015250	1	26	-1.0	-44.68	253.43	3.62	-41.06
CC(C)(C)C1=NN=C(CS(=O)(=O)C2=NNC=N2)N1	REAL250005015251	0	32	0.0	-23.06	284.56	1.66	-21.40
O=S(=O)(CC1CCCCC1(F)F)C1=NNC=N1	REAL250005015252	0	30	0.0	-14.99	256.18	3.23	-11.76
O=S(=O)(CC1CCCCC1(F)F)C1=NN=C[N-]1	REAL250005015252	1	29	-1.0	-42.31	252.84	3.10	-39.21
O=S(=O)(CC1CCCCC1(F)F)C1=N[N-]C=N1	REAL250005015252	1	29	-1.0	-42.78	253.38	3.02	-39.76
O=S(=O)(CC1=CC=CC(F)=C1Cl)C1=NNC=N1	REAL250005015253	0	24	0.0	-18.46	247.08	3.25	-15.21
O=S(=O)(CC1=CC=CC(F)=C1Cl)C1=NN=C[N-]1	REAL250005015253	1	23	-1.0	-44.63	243.16	3.16	-41.47
O=S(=O)(CC1=CC=CC(F)=C1Cl)C1=N[N-]C=N1	REAL250005015253	1	23	-1.0	-45.28	243.70	3.07	-42.21
CC(C)C1=NN=C(CS(=O)(=O)C2=NNC=N2)N1	REAL250005015254	0	29	0.0	-22.94	264.42	1.19	-21.75
O=S(=O)(CC1=CC(Cl)=NC(Cl)=C1)C1=NNC=N1	REAL250005015255	0	23	0.0	-18.64	256.34	1.85	-16.79
O=S(=O)(CC1=CC(Cl)=NC(Cl)=C1)C1=NN=C[N-]1	REAL250005015255	1	22	-1.0	-39.33	252.36	1.74	-37.59
O=S(=O)(CC1=CC(Cl)=NC(Cl)=C1)C1=N[N-]C=N1	REAL250005015255	1	22	-1.0	-39.92	252.91	1.66	-38.26
COCCC1=NC(CS(=O)(=O)C2=NNC=N2)=NO1	REAL250005015256	0	29	0.0	-19.21	274.43	-1.97	-21.18
COCCC1=NC(CS(=O)(=O)C2=NN=C[N-]2)=NO1	REAL250005015256	1	28	-1.0	-43.71	270.46	-2.07	-45.78
COCCC1=NC(CS(=O)(=O)C2=NC=N[N-]2)=NO1	REAL250005015256	1	28	-1.0	-44.12	271.03	-2.13	-46.25
COCCC1=NC(CS(=O)(=O)C2=N[N-]C=N2)=NO1	REAL250005015256	1	28	-1.0	-44.16	271.00	-2.15	-46.31
O=S(=O)(CC1=CN=NN1C1=CC=CC=C1)C1=NNC=N1	REAL250005015257	0	30	0.0	-22.93	278.01	2.38	-20.55
O=S(=O)(CC1=CN=NN1C1=CC=CC=C1)C1=NN=C[N-]1	REAL250005015257	1	29	-1.0	-43.35	274.07	2.28	-41.07
O=S(=O)(CC1=CN=NN1C1=CC=CC=C1)C1=N[N-]C=N1	REAL250005015257	1	29	-1.0	-43.79	274.61	2.21	-41.58
O=S(=O)(CC[C@H](O)C1=CC=CC=C1)C1=NNC=N1	REAL250005015258	0	31	0.0	-18.21	277.80	1.20	-17.01
O=S(=O)(CC[C@H](O)C1=CC=CC=C1)C1=NN=C[N-]1	REAL250005015258	1	30	-1.0	-44.04	273.83	1.12	-42.92
O=S(=O)(CC[C@H](O)C1=CC=CC=C1)C1=N[N-]C=N1	REAL250005015258	1	30	-1.0	-44.54	274.38	1.03	-43.51
CC(C1=CC=C(C(C)(C)C)C=C1)S(=O)(=O)C1=NNC=N1	REAL250005015259	0	39	0.0	-15.80	317.17	5.51	-10.29
CC(C1=CC=C(C(C)(C)C)C=C1)S(=O)(=O)C1=NN=C[N-]1	REAL250005015259	1	38	-1.0	-42.82	313.26	5.39	-37.43
CC(C1=CC=C(C(C)(C)C)C=C1)S(=O)(=O)C1=NC=N[N-]1	REAL250005015259	1	38	-1.0	-43.27	313.79	5.35	-37.92
CC(C1=CC=C(C(C)(C)C)C=C1)S(=O)(=O)C1=N[N-]C=N1	REAL250005015259	1	38	-1.0	-43.33	313.76	5.33	-38.00
CC(C1=CC=C2CCCC2=C1)S(=O)(=O)C1=NNC=N1	REAL250005015260	0	34	0.0	-16.37	286.52	5.07	-11.30
CC(C1=CC=C2CCCC2=C1)S(=O)(=O)C1=NN=C[N-]1	REAL250005015260	1	33	-1.0	-43.60	283.32	5.00	-38.60
CC(C1=CC=C2CCCC2=C1)S(=O)(=O)C1=NC=N[N-]1	REAL250005015260	1	33	-1.0	-43.94	283.91	4.93	-39.01
CC(C1=CC=C2CCCC2=C1)S(=O)(=O)C1=N[N-]C=N1	REAL250005015260	1	33	-1.0	-43.99	283.82	4.93	-39.06
CC1NC(=O)N(CCS(=O)(=O)C2=NNC=N2)C1=O	REAL250005015261	0	29	0.0	-21.49	270.46	-1.58	-23.07
CC1NC(=O)N(CCS(=O)(=O)C2=NN=C[N-]2)C1=O	REAL250005015261	1	28	-1.0	-48.07	266.49	-1.67	-49.74
CC1NC(=O)N(CCS(=O)(=O)C2=N[N-]C=N2)C1=O	REAL250005015261	1	28	-1.0	-48.49	267.03	-1.76	-50.25
CC(CS(=O)(=O)C1=NNC=N1)S(C)(=O)=O	REAL250005015262	0	26	0.0	-27.68	239.45	-0.94	-28.62
CC(CS(=O)(=O)C1=NN=C[N-]1)S(C)(=O)=O	REAL250005015262	1	25	-1.0	-57.14	235.48	-1.04	-58.18
CC(CS(=O)(=O)C1=N[N-]C=N1)S(C)(=O)=O	REAL250005015262	1	25	-1.0	-57.84	236.03	-1.12	-58.96
O=C1C=C(CS(=O)(=O)C2=NNC=N2)N=C(C2CC2)N1	REAL250005015263	0	30	0.0	-22.50	279.72	1.02	-21.48
CCOC(=O)C1=NOC(CS(=O)(=O)C2=NNC=N2)=N1	REAL250005015264	0	28	0.0	-21.76	276.49	-0.79	-22.55
CCOC(=O)C1=NOC(CS(=O)(=O)C2=NN=C[N-]2)=N1	REAL250005015264	1	27	-1.0	-41.62	272.52	-0.89	-42.51
CCOC(=O)C1=NOC(CS(=O)(=O)C2=NC=N[N-]2)=N1	REAL250005015264	1	27	-1.0	-42.01	273.09	-0.95	-42.96
CCOC(=O)C1=NOC(CS(=O)(=O)C2=N[N-]C=N2)=N1	REAL250005015264	1	27	-1.0	-42.02	273.06	-0.97	-42.99
COC1=CC=C(NC(=O)CS(=O)(=O)C2=NNC=N2)C=C1	REAL250005015265	0	32	0.0	-26.89	290.55	0.30	-26.59
COC1=CC=C(NC(=O)CS(=O)(=O)C2=NN=C[N-]2)C=C1	REAL250005015265	1	31	-1.0	-49.72	286.85	0.20	-49.52
COC1=CC=C(NC(=O)CS(=O)(=O)C2=NC=N[N-]2)C=C1	REAL250005015265	1	31	-1.0	-50.17	287.43	0.14	-50.03
COC1=CC=C(NC(=O)CS(=O)(=O)C2=N[N-]C=N2)C=C1	REAL250005015265	1	31	-1.0	-50.18	287.40	0.13	-50.05
CNC(=O)NC(=O)C(C)S(=O)(=O)C1=NNC=N1	REAL250005015266	0	28	0.0	-33.43	259.93	-1.86	-35.29
CCNC(=O)NC(=O)C(C)S(=O)(=O)C1=NNC=N1	REAL250005015267	0	31	0.0	-32.67	281.42	-1.02	-33.69
CC(C(=O)NC(=O)NC1CC1)S(=O)(=O)C1=NNC=N1	REAL250005015270	0	32	0.0	-32.20	290.91	-0.08	-32.28
COC1=CC(CS(=O)(=O)C2=NNC=N2)=CC=N1	REAL250005015271	0	27	0.0	-19.37	254.79	-0.54	-19.91
COC1=CC(CS(=O)(=O)C2=NN=C[N-]2)=CC=N1	REAL250005015271	1	26	-1.0	-43.05	250.82	-0.63	-43.68
COC1=CC(CS(=O)(=O)C2=N[N-]C=N2)=CC=N1	REAL250005015271	1	26	-1.0	-43.55	251.36	-0.71	-44.26
N#CC1(CCS(=O)(=O)C2=NNC=N2)CCCCC1	REAL250005015272	0	34	0.0	-20.72	283.42	3.38	-17.34
N#CC1(CCS(=O)(=O)C2=NN=C[N-]2)CCCCC1	REAL250005015272	1	33	-1.0	-47.30	279.45	3.30	-44.00
N#CC1(CCS(=O)(=O)C2=N[N-]C=N2)CCCCC1	REAL250005015272	1	33	-1.0	-48.04	280.00	3.21	-44.83
O=S(=O)(CC1=C(Cl)SC(Cl)=C1)C1=NNC=N1	REAL250005015273	0	21	0.0	-14.91	250.12	2.86	-12.05
O=S(=O)(CC1=C(Cl)SC(Cl)=C1)C1=NN=C[N-]1	REAL250005015273	1	20	-1.0	-39.54	246.15	2.77	-36.77
O=S(=O)(CC1=C(Cl)SC(Cl)=C1)C1=N[N-]C=N1	REAL250005015273	1	20	-1.0	-40.08	246.70	2.69	-37.39
CC(C)CNC(=O)CCCS(=O)(=O)C1=NNC=N1	REAL250005015274	0	36	0.0	-24.23	310.76	1.20	-23.03
CC(C)CNC(=O)CCCS(=O)(=O)C1=NN=C[N-]1	REAL250005015274	1	35	-1.0	-48.43	306.79	1.10	-47.33
CC(C)CNC(=O)CCCS(=O)(=O)C1=N[N-]C=N1	REAL250005015274	1	35	-1.0	-48.95	307.34	1.02	-47.93
CC1=C(CS(=O)(=O)C2=NNC=N2)C=CC=C1[N+](=O)[O-]	REAL250005015275	0	29	0.0	-21.28	265.07	3.88	-17.40
CC1=C(CS(=O)(=O)C2=NN=C[N-]2)C=CC=C1[N+](=O)[O-]	REAL250005015275	1	28	-1.0	-44.20	261.10	3.78	-40.42
CC1=C(CS(=O)(=O)C2=N[N-]C=N2)C=CC=C1[N+](=O)[O-]	REAL250005015275	1	28	-1.0	-44.64	261.65	3.71	-40.93
O=S(=O)(CC1=NC(C(F)F)=NO1)C1=NNC=N1	REAL250005015276	0	22	0.0	-20.58	232.41	-1.51	-22.09
O=S(=O)(CC1=NC(C(F)F)=NO1)C1=NN=C[N-]1	REAL250005015276	1	21	-1.0	-41.61	228.33	-1.57	-43.18
O=S(=O)(CC1=NC(C(F)F)=NO1)C1=NC=N[N-]1	REAL250005015276	1	21	-1.0	-42.15	228.91	-1.64	-43.79
O=S(=O)(CC1=NC(C(F)F)=NO1)C1=N[N-]C=N1	REAL250005015276	1	21	-1.0	-42.16	228.88	-1.66	-43.82
CC1=CC=C(CS(=O)(=O)C2=NNC=N2)C(C)=C1	REAL250005015277	0	30	0.0	-16.63	264.79	4.00	-12.63
CC1=CC=C(CS(=O)(=O)C2=NN=C[N-]2)C(C)=C1	REAL250005015277	1	29	-1.0	-43.56	259.48	3.96	-39.60
CC1=CC=C(CS(=O)(=O)C2=N[N-]C=N2)C(C)=C1	REAL250005015277	1	29	-1.0	-44.04	260.03	3.89	-40.15
CN1N=C(C2CC2)N=C1CS(=O)(=O)C1=NNC=N1	REAL250005015278	0	30	0.0	-22.01	276.27	2.34	-19.67
CN1N=C(C2CC2)N=C1CS(=O)(=O)C1=NN=C[N-]1	REAL250005015278	1	29	-1.0	-43.79	272.30	2.24	-41.55
CN1N=C(C2CC2)N=C1CS(=O)(=O)C1=NC=N[N-]1	REAL250005015278	1	29	-1.0	-44.11	272.88	2.18	-41.93
CN1N=C(C2CC2)N=C1CS(=O)(=O)C1=N[N-]C=N1	REAL250005015278	1	29	-1.0	-44.16	272.84	2.17	-41.99
CC(C)NC(=O)NCCS(=O)(=O)C1=NNC=N1	REAL250005015279	0	32	0.0	-23.45	285.56	-1.60	-25.05
CC(C)NC(=O)NCCS(=O)(=O)C1=NN=C[N-]1	REAL250005015279	1	31	-1.0	-46.41	281.59	-1.68	-48.09
CC(C)NC(=O)NCCS(=O)(=O)C1=N[N-]C=N1	REAL250005015279	1	31	-1.0	-46.93	282.13	-1.77	-48.70
CC(C)C1=NC(CS(=O)(=O)C2=NNC=N2)=CO1	REAL250005015280	0	29	0.0	-20.28	267.41	-0.58	-20.86
CC(C)C1=NC(CS(=O)(=O)C2=NN=C[N-]2)=CO1	REAL250005015280	1	28	-1.0	-45.79	263.44	-0.67	-46.46
CC(C)C1=NC(CS(=O)(=O)C2=N[N-]C=N2)=CO1	REAL250005015280	1	28	-1.0	-46.13	263.98	-0.76	-46.89
CC(C)(C)N1N=NC(CS(=O)(=O)C2=NNC=N2)=N1	REAL250005015281	0	31	0.0	-20.99	281.06	0.48	-20.51
CC(C)(C)N1N=NC(CS(=O)(=O)C2=NN=C[N-]2)=N1	REAL250005015281	1	30	-1.0	-45.63	277.09	0.38	-45.25
CC(C)(C)N1N=NC(CS(=O)(=O)C2=NC=N[N-]2)=N1	REAL250005015281	1	30	-1.0	-46.03	277.67	0.32	-45.71
CC(C)(C)N1N=NC(CS(=O)(=O)C2=N[N-]C=N2)=N1	REAL250005015281	1	30	-1.0	-46.04	277.64	0.31	-45.73
O=S(=O)(CC1=NN2CCCC2=C1)C1=NNC=N1	REAL250005015282	0	28	0.0	-22.69	254.23	1.23	-21.46
O=S(=O)(CC1=NN2CCCC2=C1)C1=NN=C[N-]1	REAL250005015282	1	27	-1.0	-50.24	250.27	1.13	-49.11
O=S(=O)(CC1=NN2CCCC2=C1)C1=N[N-]C=N1	REAL250005015282	1	27	-1.0	-50.75	250.81	1.06	-49.69
CC1=NOC(CCCS(=O)(=O)C2=NNC=N2)=N1	REAL250005015283	0	28	0.0	-22.47	262.27	-0.09	-22.56
CC1=NOC(CCCS(=O)(=O)C2=NN=C[N-]2)=N1	REAL250005015283	1	27	-1.0	-45.76	258.30	-0.19	-45.95
CC1=NOC(CCCS(=O)(=O)C2=N[N-]C=N2)=N1	REAL250005015283	1	27	-1.0	-46.32	258.84	-0.26	-46.58
O=S(=O)(CC1=NN2CCCCC2=C1)C1=NNC=N1	REAL250005015284	0	31	0.0	-21.23	272.30	2.05	-19.18
O=S(=O)(CC1=NN2CCCCC2=C1)C1=NN=C[N-]1	REAL250005015284	1	30	-1.0	-48.72	268.33	1.96	-46.76
O=S(=O)(CC1=NN2CCCCC2=C1)C1=N[N-]C=N1	REAL250005015284	1	30	-1.0	-49.19	268.87	1.88	-47.31
COC1=CC=CC(CS(=O)(=O)C2=NNC=N2)=C1Cl	REAL250005015285	0	28	0.0	-19.24	270.05	2.54	-16.70
COC1=CC=CC(CS(=O)(=O)C2=NN=C[N-]2)=C1Cl	REAL250005015285	1	27	-1.0	-46.94	266.09	2.45	-44.49
COC1=CC=CC(CS(=O)(=O)C2=N[N-]C=N2)=C1Cl	REAL250005015285	1	27	-1.0	-47.60	266.63	2.36	-45.24
CC1=CC=C(CS(=O)(=O)C2=NNC=N2)C(Cl)=N1	REAL250005015286	0	26	0.0	-19.64	257.82	1.97	-17.67
CC1=CC=C(CS(=O)(=O)C2=NN=C[N-]2)C(Cl)=N1	REAL250005015286	1	25	-1.0	-45.07	253.84	1.87	-43.20
CC1=CC=C(CS(=O)(=O)C2=N[N-]C=N2)C(Cl)=N1	REAL250005015286	1	25	-1.0	-45.38	254.39	1.79	-43.59
CC(C1=CC=C(Cl)C=C1)S(=O)(=O)C1=NNC=N1	REAL250005015287	0	27	0.0	-15.94	258.42	3.73	-12.21
CC(C1=CC=C(Cl)C=C1)S(=O)(=O)C1=NN=C[N-]1	REAL250005015287	1	26	-1.0	-40.78	253.79	3.59	-37.19
CC(C1=CC=C(Cl)C=C1)S(=O)(=O)C1=NC=N[N-]1	REAL250005015287	1	26	-1.0	-41.32	254.32	3.55	-37.77
CC(C1=CC=C(Cl)C=C1)S(=O)(=O)C1=N[N-]C=N1	REAL250005015287	1	26	-1.0	-41.26	254.29	3.54	-37.72
CC(C)(C)N1C=C(CS(=O)(=O)C2=NNC=N2)C=N1	REAL250005015288	0	33	0.0	-20.24	290.46	2.54	-17.70
CC(C)(C)N1C=C(CS(=O)(=O)C2=NN=C[N-]2)C=N1	REAL250005015288	1	32	-1.0	-45.66	286.49	2.45	-43.21
CC(C)(C)N1C=C(CS(=O)(=O)C2=N[N-]C=N2)C=N1	REAL250005015288	1	32	-1.0	-46.10	287.04	2.37	-43.73
CC1=CC(CS(=O)(=O)C2=NNC=N2)=NC(C)=N1	REAL250005015289	0	28	0.0	-20.02	261.03	1.29	-18.73
CC1=CC(CS(=O)(=O)C2=NN=C[N-]2)=NC(C)=N1	REAL250005015289	1	27	-1.0	-44.40	257.06	1.18	-43.22
CC1=CC(CS(=O)(=O)C2=N[N-]C=N2)=NC(C)=N1	REAL250005015289	1	27	-1.0	-45.03	257.61	1.10	-43.93
CCC1=NN=C(C(C)S(=O)(=O)C2=NNC=N2)N1	REAL250005015290	0	29	0.0	-25.81	262.47	1.07	-24.74
O=S(=O)(CC1=NN(CC(F)(F)F)N=N1)C1=NNC=N1	REAL250005015291	0	25	0.0	-21.97	260.62	-0.27	-22.24
O=S(=O)(CC1=NN(CC(F)(F)F)N=N1)C1=NN=C[N-]1	REAL250005015291	1	24	-1.0	-45.13	256.65	-0.38	-45.51
O=S(=O)(CC1=NN(CC(F)(F)F)N=N1)C1=NC=N[N-]1	REAL250005015291	1	24	-1.0	-45.67	257.23	-0.44	-46.11
O=S(=O)(CC1=NN(CC(F)(F)F)N=N1)C1=N[N-]C=N1	REAL250005015291	1	24	-1.0	-45.66	257.19	-0.46	-46.12
CC1=CC(CS(=O)(=O)C2=NNC=N2)=CC(Cl)=N1	REAL250005015292	0	26	0.0	-19.05	261.07	2.02	-17.03
CC1=CC(CS(=O)(=O)C2=NN=C[N-]2)=CC(Cl)=N1	REAL250005015292	1	25	-1.0	-41.35	257.10	1.92	-39.43
CC1=CC(CS(=O)(=O)C2=N[N-]C=N2)=CC(Cl)=N1	REAL250005015292	1	25	-1.0	-41.96	257.64	1.85	-40.11
COCCOCCOCCCS(=O)(=O)C1=NNC=N1	REAL250005015293	0	38	0.0	-21.03	333.92	0.14	-20.89
COCCOCCOCCCS(=O)(=O)C1=NN=C[N-]1	REAL250005015293	1	37	-1.0	-46.10	329.95	0.04	-46.06
COCCOCCOCCCS(=O)(=O)C1=N[N-]C=N1	REAL250005015293	1	37	-1.0	-46.64	330.49	-0.03	-46.67
CN1N=C(CS(=O)(=O)C2=NNC=N2)C=C1Cl	REAL250005015294	0	24	0.0	-18.95	246.72	0.78	-18.17
CN1N=C(CS(=O)(=O)C2=NN=C[N-]2)C=C1Cl	REAL250005015294	1	23	-1.0	-43.94	242.75	0.68	-43.26
CN1N=C(CS(=O)(=O)C2=N[N-]C=N2)C=C1Cl	REAL250005015294	1	23	-1.0	-44.29	243.30	0.61	-43.68
C[C@@H](NC(=O)CS(=O)(=O)C1=NNC=N1)C1=CC=CC=C1	REAL250005015295	0	34	0.0	-23.81	304.61	1.97	-21.84
C[C@@H](NC(=O)CS(=O)(=O)C1=NN=C[N-]1)C1=CC=CC=C1	REAL250005015295	1	33	-1.0	-47.06	300.63	1.87	-45.19
C[C@@H](NC(=O)CS(=O)(=O)C1=N[N-]C=N1)C1=CC=CC=C1	REAL250005015295	1	33	-1.0	-47.46	301.18	1.79	-45.67
CN(C(=O)CCS(=O)(=O)C1=NNC=N1)C1=CC=CC=C1	REAL250005015296	0	34	0.0	-20.85	304.87	3.54	-17.31
CN(C(=O)CCS(=O)(=O)C1=NN=C[N-]1)C1=CC=CC=C1	REAL250005015296	1	33	-1.0	-48.11	300.91	3.45	-44.66
CN(C(=O)CCS(=O)(=O)C1=N[N-]C=N1)C1=CC=CC=C1	REAL250005015296	1	33	-1.0	-48.73	301.45	3.36	-45.37
O=S(=O)(CC1=CC=C(F)C(Cl)=C1)C1=NNC=N1	REAL250005015297	0	24	0.0	-18.18	250.29	3.31	-14.87
O=S(=O)(CC1=CC=C(F)C(Cl)=C1)C1=NN=C[N-]1	REAL250005015297	1	23	-1.0	-41.04	246.33	3.22	-37.82
O=S(=O)(CC1=CC=C(F)C(Cl)=C1)C1=N[N-]C=N1	REAL250005015297	1	23	-1.0	-41.67	246.87	3.13	-38.54
O=S(=O)(CC1=CC=CN=C1C(F)(F)F)C1=NNC=N1	REAL250005015298	0	26	0.0	-19.90	251.29	2.08	-17.82
O=S(=O)(CC1=CC=CN=C1C(F)(F)F)C1=NN=C[N-]1	REAL250005015298	1	25	-1.0	-45.98	247.33	1.99	-43.99
O=S(=O)(CC1=CC=CN=C1C(F)(F)F)C1=N[N-]C=N1	REAL250005015298	1	25	-1.0	-46.68	247.87	1.90	-44.78
COC1=CC=CC=C1OCCS(=O)(=O)C1=NNC=N1	REAL250005015300	0	32	0.0	-18.78	286.91	2.24	-16.54
COC1=CC=CC=C1OCCS(=O)(=O)C1=NN=C[N-]1	REAL250005015300	1	31	-1.0	-44.80	282.95	2.14	-42.66
COC1=CC=CC=C1OCCS(=O)(=O)C1=N[N-]C=N1	REAL250005015300	1	31	-1.0	-45.28	283.49	2.06	-43.22
COC1=CC(CS(=O)(=O)C2=NNC=N2)=NC=C1C	REAL250005015301	0	30	0.0	-19.41	272.73	0.94	-18.47
COC1=CC(CS(=O)(=O)C2=NN=C[N-]2)=NC=C1C	REAL250005015301	1	29	-1.0	-45.29	268.75	0.85	-44.44
COC1=CC(CS(=O)(=O)C2=N[N-]C=N2)=NC=C1C	REAL250005015301	1	29	-1.0	-45.84	269.30	0.76	-45.08
O=S(=O)(CC1=NC=CC=C1Cl)C1=NNC=N1	REAL250005015302	0	23	0.0	-18.54	236.28	1.35	-17.19
O=S(=O)(CC1=NC=CC=C1Cl)C1=NN=C[N-]1	REAL250005015302	1	22	-1.0	-46.60	232.22	1.25	-45.35
O=S(=O)(CC1=NC=CC=C1Cl)C1=N[N-]C=N1	REAL250005015302	1	22	-1.0	-47.10	232.77	1.19	-45.91
CC(C)C1=CC=CC(CS(=O)(=O)C2=NNC=N2)=C1	REAL250005015303	0	33	0.0	-16.84	287.92	4.67	-12.17
CC(C)C1=CC=CC(CS(=O)(=O)C2=NN=C[N-]2)=C1	REAL250005015303	1	32	-1.0	-43.58	283.95	4.59	-38.99
CC(C)C1=CC=CC(CS(=O)(=O)C2=N[N-]C=N2)=C1	REAL250005015303	1	32	-1.0	-44.07	284.50	4.50	-39.57
NC(=O)C(C1=CC=CC=C1)S(=O)(=O)C1=NNC=N1	REAL250005015304	0	28	0.0	-22.53	256.90	-0.32	-22.85
NC(=O)C(C1=CC=CC=C1)S(=O)(=O)C1=NN=C[N-]1	REAL250005015304	1	27	-1.0	-48.54	252.93	-0.42	-48.96
NC(=O)C(C1=CC=CC=C1)S(=O)(=O)C1=NC=N[N-]1	REAL250005015304	1	27	-1.0	-48.60	253.50	-0.47	-49.07
NC(=O)C(C1=CC=CC=C1)S(=O)(=O)C1=N[N-]C=N1	REAL250005015304	1	27	-1.0	-48.64	253.47	-0.50	-49.14
O=S(=O)(CC1=CSC(Cl)=N1)C1=NNC=N1	REAL250005015305	0	20	0.0	-19.04	229.42	0.25	-18.79
O=S(=O)(CC1=CSC(Cl)=N1)C1=NN=C[N-]1	REAL250005015305	1	19	-1.0	-43.88	225.45	0.15	-43.73
O=S(=O)(CC1=CSC(Cl)=N1)C1=N[N-]C=N1	REAL250005015305	1	19	-1.0	-44.24	226.00	0.07	-44.17
COC1=NC=CC=C1CS(=O)(=O)C1=NNC=N1	REAL250005015306	0	27	0.0	-19.87	253.43	-0.47	-20.34
COC1=NC=CC=C1CS(=O)(=O)C1=NN=C[N-]1	REAL250005015306	1	26	-1.0	-46.93	249.45	-0.56	-47.49
COC1=NC=CC=C1CS(=O)(=O)C1=N[N-]C=N1	REAL250005015306	1	26	-1.0	-47.42	249.99	-0.64	-48.06
CCN1C=C(CCS(=O)(=O)C2=NNC=N2)C=N1	REAL250005015307	0	30	0.0	-19.76	273.54	2.20	-17.56
CCN1C=C(CCS(=O)(=O)C2=NN=C[N-]2)C=N1	REAL250005015307	1	29	-1.0	-45.27	269.57	2.09	-43.18
CCN1C=C(CCS(=O)(=O)C2=N[N-]C=N2)C=N1	REAL250005015307	1	29	-1.0	-45.79	270.12	2.02	-43.77
O=S(=O)(CC1=COC(C2CC2)=N1)C1=NNC=N1	REAL250005015308	0	27	0.0	-20.83	256.60	-0.38	-21.21
O=S(=O)(CC1=COC(C2CC2)=N1)C1=NN=C[N-]1	REAL250005015308	1	26	-1.0	-46.63	252.63	-0.47	-47.10
O=S(=O)(CC1=COC(C2CC2)=N1)C1=N[N-]C=N1	REAL250005015308	1	26	-1.0	-47.25	253.18	-0.55	-47.80
CC(C)(C)CNC(=O)CS(=O)(=O)C1=NNC=N1	REAL250005015309	0	33	0.0	-23.20	284.60	0.34	-22.86
CC(C)(C)CNC(=O)CS(=O)(=O)C1=NN=C[N-]1	REAL250005015309	1	32	-1.0	-46.33	280.63	0.25	-46.08
CC(C)(C)CNC(=O)CS(=O)(=O)C1=N[N-]C=N1	REAL250005015309	1	32	-1.0	-46.73	281.17	0.17	-46.56
O=S(=O)(CC1=NOC(C2CCC2)=N1)C1=NNC=N1	REAL250005015310	0	29	0.0	-19.44	265.69	0.19	-19.25
O=S(=O)(CC1=NOC(C2CCC2)=N1)C1=NN=C[N-]1	REAL250005015310	1	28	-1.0	-44.14	263.43	0.15	-43.99
O=S(=O)(CC1=NOC(C2CCC2)=N1)C1=NC=N[N-]1	REAL250005015310	1	28	-1.0	-44.55	264.01	0.09	-44.46
O=S(=O)(CC1=NOC(C2CCC2)=N1)C1=N[N-]C=N1	REAL250005015310	1	28	-1.0	-44.61	263.97	0.07	-44.54
O=S(=O)(CC1=NC=CC=C1C(F)(F)F)C1=NNC=N1	REAL250005015311	0	26	0.0	-18.71	247.48	1.99	-16.72
O=S(=O)(CC1=NC=CC=C1C(F)(F)F)C1=NN=C[N-]1	REAL250005015311	1	25	-1.0	-47.39	243.52	1.88	-45.51
O=S(=O)(CC1=NC=CC=C1C(F)(F)F)C1=N[N-]C=N1	REAL250005015311	1	25	-1.0	-47.81	244.07	1.82	-45.99
COC(=O)C1=COC(C(C)S(=O)(=O)C2=NNC=N2)=N1	REAL250005015312	0	29	0.0	-19.57	278.89	-1.46	-21.03
COC(=O)C1=COC(C(C)S(=O)(=O)C2=NN=C[N-]2)=N1	REAL250005015312	1	28	-1.0	-41.83	274.27	-1.61	-43.44
COC(=O)C1=COC(C(C)S(=O)(=O)C2=NC=N[N-]2)=N1	REAL250005015312	1	28	-1.0	-42.45	274.80	-1.65	-44.10
COC(=O)C1=COC(C(C)S(=O)(=O)C2=N[N-]C=N2)=N1	REAL250005015312	1	28	-1.0	-42.42	274.76	-1.67	-44.09
CC1=CC=C(CS(=O)(=O)C2=NNC=N2)N=C1Cl	REAL250005015313	0	26	0.0	-20.59	258.34	1.94	-18.65
CC1=CC=C(CS(=O)(=O)C2=NN=C[N-]2)N=C1Cl	REAL250005015313	1	25	-1.0	-46.38	254.38	1.83	-44.55
CC1=CC=C(CS(=O)(=O)C2=N[N-]C=N2)N=C1Cl	REAL250005015313	1	25	-1.0	-46.71	254.93	1.75	-44.96
CC1=CC(C)=C(CS(=O)(=O)C2=NNC=N2)C(C)=N1	REAL250005015314	0	32	0.0	-18.27	274.89	2.77	-15.50
CC1=CC(C)=C(CS(=O)(=O)C2=N[N-]C=N2)C(C)=N1	REAL250005015314	1	31	-1.0	-43.99	271.48	2.60	-41.39
CC1=CC=C2SC(CS(=O)(=O)C3=NNC=N3)=NC2=C1	REAL250005015315	0	29	0.0	-20.09	280.72	2.84	-17.25
CC1=CC=C2SC(CS(=O)(=O)C3=NN=C[N-]3)=NC2=C1	REAL250005015315	1	28	-1.0	-46.18	276.75	2.74	-43.44
CC1=CC=C2SC(CS(=O)(=O)C3=NC=N[N-]3)=NC2=C1	REAL250005015315	1	28	-1.0	-46.46	277.33	2.68	-43.78
CC1=CC=C2SC(CS(=O)(=O)C3=N[N-]C=N3)=NC2=C1	REAL250005015315	1	28	-1.0	-46.50	277.29	2.66	-43.84
O=S(=O)(CC1=NC(CC2CC2)=NO1)C1=NNC=N1	REAL250005015316	0	29	0.0	-19.04	272.36	0.50	-18.54
O=S(=O)(CC1=NC(CC2CC2)=NO1)C1=NN=C[N-]1	REAL250005015316	1	28	-1.0	-40.45	268.40	0.41	-40.04
O=S(=O)(CC1=NC(CC2CC2)=NO1)C1=NC=N[N-]1	REAL250005015316	1	28	-1.0	-40.96	268.97	0.34	-40.62
O=S(=O)(CC1=NC(CC2CC2)=NO1)C1=N[N-]C=N1	REAL250005015316	1	28	-1.0	-40.99	268.94	0.32	-40.67
CC1=CC=C(CS(=O)(=O)C2=NNC=N2)C=C1F	REAL250005015317	0	27	0.0	-18.04	254.42	3.46	-14.58
CC1=CC=C(CS(=O)(=O)C2=NN=C[N-]2)C=C1F	REAL250005015317	1	26	-1.0	-42.97	250.45	3.36	-39.61
CC1=CC=C(CS(=O)(=O)C2=N[N-]C=N2)C=C1F	REAL250005015317	1	26	-1.0	-43.38	251.00	3.29	-40.09
CC1=CC=C(CS(=O)(=O)C2=NNC=N2)C=C1C#N	REAL250005015318	0	28	0.0	-20.45	267.71	3.64	-16.81
CC1=CC=C(CS(=O)(=O)C2=NN=C[N-]2)C=C1C#N	REAL250005015318	1	27	-1.0	-44.38	263.74	3.54	-40.84
CC1=CC=C(CS(=O)(=O)C2=N[N-]C=N2)C=C1C#N	REAL250005015318	1	27	-1.0	-44.84	264.29	3.47	-41.37
O=S(=O)(CC1=NC(C2CCC2)=NO1)C1=NNC=N1	REAL250005015319	0	29	0.0	-19.20	267.27	0.26	-18.94
O=S(=O)(CC1=NC(C2CCC2)=NO1)C1=NN=C[N-]1	REAL250005015319	1	28	-1.0	-40.92	263.30	0.16	-40.76
O=S(=O)(CC1=NC(C2CCC2)=NO1)C1=NC=N[N-]1	REAL250005015319	1	28	-1.0	-41.39	263.88	0.10	-41.29
O=S(=O)(CC1=NC(C2CCC2)=NO1)C1=N[N-]C=N1	REAL250005015319	1	28	-1.0	-41.38	263.85	0.09	-41.29
O=S(=O)(CC1=CC=CC2=C1CCOC2)C1=NNC=N1	REAL250005015320	0	32	0.0	-17.52	273.98	2.82	-14.70
O=S(=O)(CC1=CC=CC2=C1CCOC2)C1=NN=C[N-]1	REAL250005015320	1	31	-1.0	-45.60	270.32	2.67	-42.93
O=S(=O)(CC1=CC=CC2=C1CCOC2)C1=N[N-]C=N1	REAL250005015320	1	31	-1.0	-46.10	270.87	2.60	-43.50
O=S(=O)(CC1=C(Cl)C=NC=C1Cl)C1=NNC=N1	REAL250005015321	0	23	0.0	-14.82	250.74	1.86	-12.96
O=S(=O)(CC1=C(Cl)C=NC=C1Cl)C1=NN=C[N-]1	REAL250005015321	1	22	-1.0	-39.92	246.67	1.75	-38.17
O=S(=O)(CC1=C(Cl)C=NC=C1Cl)C1=N[N-]C=N1	REAL250005015321	1	22	-1.0	-40.42	247.22	1.69	-38.73
CCC1=CC=C(CS(=O)(=O)C2=NNC=N2)C=C1	REAL250005015322	0	30	0.0	-16.85	270.59	4.20	-12.65
CCC1=CC=C(CS(=O)(=O)C2=NN=C[N-]2)C=C1	REAL250005015322	1	29	-1.0	-43.17	266.62	4.10	-39.07
CCC1=CC=C(CS(=O)(=O)C2=N[N-]C=N2)C=C1	REAL250005015322	1	29	-1.0	-43.73	267.16	4.03	-39.70
CN1C=CN2C(CS(=O)(=O)C3=NNC=N3)=NN=C2C1=O	REAL250005015323	0	29	0.0	-33.31	275.00	1.88	-31.43
CN1C=CN2C(CS(=O)(=O)C3=NN=C[N-]3)=NN=C2C1=O	REAL250005015323	1	28	-1.0	-53.43	271.38	1.78	-51.65
CN1C=CN2C(CS(=O)(=O)C3=NC=N[N-]3)=NN=C2C1=O	REAL250005015323	1	28	-1.0	-53.62	271.96	1.72	-51.90
CN1C=CN2C(CS(=O)(=O)C3=N[N-]C=N3)=NN=C2C1=O	REAL250005015323	1	28	-1.0	-53.68	271.93	1.71	-51.97
O=C1NC=CN2C(CS(=O)(=O)C3=NNC=N3)=NN=C12	REAL250005015324	0	26	0.0	-32.94	254.55	0.01	-32.93
O=C1NC=CN2C(CS(=O)(=O)C3=NN=C[N-]3)=NN=C12	REAL250005015324	1	25	-1.0	-52.85	250.58	-0.08	-52.93
O=C1NC=CN2C(CS(=O)(=O)C3=NC=N[N-]3)=NN=C12	REAL250005015324	1	25	-1.0	-53.03	251.16	-0.15	-53.18
O=C1NC=CN2C(CS(=O)(=O)C3=N[N-]C=N3)=NN=C12	REAL250005015324	1	25	-1.0	-53.12	251.13	-0.17	-53.29
O=S(=O)(CCC1CCCC1(F)F)C1=NNC=N1	REAL250005015325	0	30	0.0	-18.45	264.44	3.25	-15.20
O=S(=O)(CCC1CCCC1(F)F)C1=NN=C[N-]1	REAL250005015325	1	29	-1.0	-45.23	257.89	3.09	-42.14
O=S(=O)(CCC1CCCC1(F)F)C1=N[N-]C=N1	REAL250005015325	1	29	-1.0	-45.61	258.43	3.01	-42.60
CC1=NC=C([N+](=O)[O-])N1CCS(=O)(=O)C1=NNC=N1	REAL250005015326	0	29	0.0	-20.54	276.29	3.57	-16.97
CC1=NC=C([N+](=O)[O-])N1CCS(=O)(=O)C1=NN=C[N-]1	REAL250005015326	1	28	-1.0	-44.45	272.35	3.46	-40.99
CC1=NC=C([N+](=O)[O-])N1CCS(=O)(=O)C1=N[N-]C=N1	REAL250005015326	1	28	-1.0	-44.73	272.90	3.39	-41.34
O=S(=O)(CC1=NC=CN1CC(F)F)C1=NNC=N1	REAL250005015327	0	27	0.0	-21.10	261.12	2.27	-18.83
O=S(=O)(CC1=NC=CN1CC(F)F)C1=NN=C[N-]1	REAL250005015327	1	26	-1.0	-49.55	253.07	2.00	-47.55
O=S(=O)(CC1=NC=CN1CC(F)F)C1=N[N-]C=N1	REAL250005015327	1	26	-1.0	-50.07	253.62	1.92	-48.15
CC1=CC(C#N)=CC(C)=C1CS(=O)(=O)C1=NNC=N1	REAL250005015328	0	31	0.0	-17.90	279.68	4.28	-13.62
CC1=CC(C#N)=CC(C)=C1CS(=O)(=O)C1=NN=C[N-]1	REAL250005015328	1	30	-1.0	-41.61	274.49	4.24	-37.37
CC1=CC(C#N)=CC(C)=C1CS(=O)(=O)C1=N[N-]C=N1	REAL250005015328	1	30	-1.0	-42.12	275.03	4.18	-37.94
O=S(=O)(CCOC1CCCCC1)C1=NNC=N1	REAL250005015329	0	34	0.0	-14.96	285.22	2.44	-12.52
O=S(=O)(CCOC1CCCCC1)C1=NN=C[N-]1	REAL250005015329	1	33	-1.0	-40.47	281.25	2.34	-38.13
O=S(=O)(CCOC1CCCCC1)C1=N[N-]C=N1	REAL250005015329	1	33	-1.0	-40.94	281.79	2.26	-38.68
CC(C)CC1=CC=CC=C1CS(=O)(=O)C1=NNC=N1	REAL250005015330	0	36	0.0	-16.01	298.81	5.17	-10.84
CC(C)CC1=CC=CC=C1CS(=O)(=O)C1=NN=C[N-]1	REAL250005015330	1	35	-1.0	-43.84	297.35	5.20	-38.64
CC(C)CC1=CC=CC=C1CS(=O)(=O)C1=N[N-]C=N1	REAL250005015330	1	35	-1.0	-44.28	297.90	5.13	-39.15
CC1=CC=C(F)C(CS(=O)(=O)C2=NNC=N2)=C1F	REAL250005015331	0	27	0.0	-18.39	258.63	3.47	-14.92
CC1=CC=C(F)C(CS(=O)(=O)C2=NN=C[N-]2)=C1F	REAL250005015331	1	26	-1.0	-47.64	254.66	3.38	-44.26
CC1=CC=C(F)C(CS(=O)(=O)C2=N[N-]C=N2)=C1F	REAL250005015331	1	26	-1.0	-48.12	255.21	3.29	-44.83
CC(=O)NCCCCCS(=O)(=O)C1=NNC=N1	REAL250005015332	0	33	0.0	-22.98	293.09	0.42	-22.56
CC(=O)NCCCCCS(=O)(=O)C1=NN=C[N-]1	REAL250005015332	1	32	-1.0	-48.60	288.82	0.34	-48.26
CC(=O)NCCCCCS(=O)(=O)C1=N[N-]C=N1	REAL250005015332	1	32	-1.0	-49.15	289.36	0.26	-48.89
CN1N=C(CS(=O)(=O)C2=NNC=N2)C=C1C(F)(F)F	REAL250005015333	0	27	0.0	-18.82	266.44	1.18	-17.64
CN1N=C(CS(=O)(=O)C2=NN=C[N-]2)C=C1C(F)(F)F	REAL250005015333	1	26	-1.0	-43.10	262.48	1.09	-42.01
CN1N=C(CS(=O)(=O)C2=N[N-]C=N2)C=C1C(F)(F)F	REAL250005015333	1	26	-1.0	-43.51	263.03	1.00	-42.51
O=C(CS(=O)(=O)C1=NNC=N1)NC1=NOC=C1	REAL250005015334	0	24	0.0	-24.37	235.43	-0.63	-25.00
O=C(CS(=O)(=O)C1=NN=C[N-]1)NC1=NOC=C1	REAL250005015334	1	23	-1.0	-46.57	231.46	-0.73	-47.30
O=C(CS(=O)(=O)C1=N[N-]C=N1)NC1=NOC=C1	REAL250005015334	1	23	-1.0	-47.09	232.01	-0.81	-47.90
NC(=O)C(C1=CC=C(F)C=C1)S(=O)(=O)C1=NNC=N1	REAL250005015335	0	28	0.0	-23.05	263.53	-0.02	-23.07
NC(=O)C(C1=CC=C(F)C=C1)S(=O)(=O)C1=NN=C[N-]1	REAL250005015335	1	27	-1.0	-46.33	259.61	-0.11	-46.44
NC(=O)C(C1=CC=C(F)C=C1)S(=O)(=O)C1=NC=N[N-]1	REAL250005015335	1	27	-1.0	-47.00	260.19	-0.16	-47.16
NC(=O)C(C1=CC=C(F)C=C1)S(=O)(=O)C1=N[N-]C=N1	REAL250005015335	1	27	-1.0	-46.98	260.16	-0.18	-47.16
CN1N=C(C(F)(F)F)C=C1CS(=O)(=O)C1=NNC=N1	REAL250005015336	0	27	0.0	-20.07	269.50	1.28	-18.79
CN1N=C(C(F)(F)F)C=C1CS(=O)(=O)C1=NN=C[N-]1	REAL250005015336	1	26	-1.0	-40.24	265.52	1.18	-39.06
CN1N=C(C(F)(F)F)C=C1CS(=O)(=O)C1=N[N-]C=N1	REAL250005015336	1	26	-1.0	-40.85	266.07	1.12	-39.73
N#CC1(CCCCS(=O)(=O)C2=NNC=N2)CCC1	REAL250005015337	0	34	0.0	-20.82	298.04	4.13	-16.69
N#CC1(CCCCS(=O)(=O)C2=NN=C[N-]2)CCC1	REAL250005015337	1	33	-1.0	-47.66	294.07	4.03	-43.63
N#CC1(CCCCS(=O)(=O)C2=N[N-]C=N2)CCC1	REAL250005015337	1	33	-1.0	-48.27	294.61	3.95	-44.32
CC1(C)CN(C(=O)CS(=O)(=O)C2=NNC=N2)CCO1	REAL250005015338	0	35	0.0	-24.09	293.02	0.44	-23.65
CC1(C)CN(C(=O)CS(=O)(=O)C2=NN=C[N-]2)CCO1	REAL250005015338	1	34	-1.0	-46.46	289.05	0.35	-46.11
CC1(C)CN(C(=O)CS(=O)(=O)C2=N[N-]C=N2)CCO1	REAL250005015338	1	34	-1.0	-46.89	289.60	0.27	-46.62
CCC1=C(CS(=O)(=O)C2=NNC=N2)C(C)=NO1	REAL250005015339	0	29	0.0	-18.24	265.83	2.33	-15.91
CCC1=C(CS(=O)(=O)C2=NN=C[N-]2)C(C)=NO1	REAL250005015339	1	28	-1.0	-40.80	262.07	2.20	-38.60
CCC1=C(CS(=O)(=O)C2=N[N-]C=N2)C(C)=NO1	REAL250005015339	1	28	-1.0	-41.33	262.62	2.12	-39.21
O=S(=O)(CC1=NOC2=C1COCC2)C1=NNC=N1	REAL250005015340	0	28	0.0	-20.77	257.02	0.39	-20.38
O=S(=O)(CC1=NOC2=C1COCC2)C1=NN=C[N-]1	REAL250005015340	1	27	-1.0	-45.93	253.05	0.29	-45.64
O=S(=O)(CC1=NOC2=C1COCC2)C1=N[N-]C=N1	REAL250005015340	1	27	-1.0	-46.28	253.59	0.21	-46.07
CC(C)OCC1=NOC(CS(=O)(=O)C2=NNC=N2)=N1	REAL250005015341	0	32	0.0	-20.20	295.06	-0.97	-21.17
CC(C)OCC1=NOC(CS(=O)(=O)C2=NN=C[N-]2)=N1	REAL250005015341	1	31	-1.0	-41.51	291.09	-1.06	-42.57
CC(C)OCC1=NOC(CS(=O)(=O)C2=NC=N[N-]2)=N1	REAL250005015341	1	31	-1.0	-42.02	291.67	-1.13	-43.15
CC(C)OCC1=NOC(CS(=O)(=O)C2=N[N-]C=N2)=N1	REAL250005015341	1	31	-1.0	-42.00	291.64	-1.15	-43.15
CN1N=NC(CS(=O)(=O)C2=NNC=N2)=C1C(F)F	REAL250005015342	0	26	0.0	-20.26	250.75	-0.23	-20.49
CN1N=NC(CS(=O)(=O)C2=NN=C[N-]2)=C1C(F)F	REAL250005015342	1	25	-1.0	-51.33	246.09	-0.07	-51.40
CN1N=NC(CS(=O)(=O)C2=N[N-]C=N2)=C1C(F)F	REAL250005015342	1	25	-1.0	-51.66	246.63	-0.15	-51.81
O=S(=O)(CC1=CC=NN1C1CCCC1)C1=NNC=N1	REAL250005015343	0	34	0.0	-18.70	293.62	3.22	-15.48
O=S(=O)(CC1=CC=NN1C1CCCC1)C1=NN=C[N-]1	REAL250005015343	1	33	-1.0	-41.96	289.65	3.13	-38.83
O=S(=O)(CC1=CC=NN1C1CCCC1)C1=N[N-]C=N1	REAL250005015343	1	33	-1.0	-42.53	290.19	3.05	-39.48
O=S(=O)(CC1=CC=NN1CC(F)F)C1=NNC=N1	REAL250005015344	0	27	0.0	-17.84	259.41	1.42	-16.42
O=S(=O)(CC1=CC=NN1CC(F)F)C1=NN=C[N-]1	REAL250005015344	1	26	-1.0	-42.50	255.60	1.34	-41.16
O=S(=O)(CC1=CC=NN1CC(F)F)C1=N[N-]C=N1	REAL250005015344	1	26	-1.0	-42.96	256.15	1.25	-41.71
CC1=CC(CS(=O)(=O)C2=NNC=N2)=CC=C1Cl	REAL250005015345	0	27	0.0	-17.03	263.17	3.85	-13.18
CC1=CC(CS(=O)(=O)C2=NN=C[N-]2)=CC=C1Cl	REAL250005015345	1	26	-1.0	-41.31	259.20	3.76	-37.55
CC1=CC(CS(=O)(=O)C2=N[N-]C=N2)=CC=C1Cl	REAL250005015345	1	26	-1.0	-41.85	259.75	3.67	-38.18
O=S(=O)(CCC1=CC=C2OCCC2=C1)C1=NNC=N1	REAL250005015346	0	32	0.0	-18.54	285.09	3.38	-15.16
O=S(=O)(CCC1=CC=C2OCCC2=C1)C1=NN=C[N-]1	REAL250005015346	1	31	-1.0	-43.81	281.12	3.28	-40.53
O=S(=O)(CCC1=CC=C2OCCC2=C1)C1=N[N-]C=N1	REAL250005015346	1	31	-1.0	-44.35	281.67	3.21	-41.14
O=C(NCCS(=O)(=O)C1=NNC=N1)C1CCOCC1	REAL250005015347	0	35	0.0	-24.28	301.19	-0.95	-25.23
O=C(NCCS(=O)(=O)C1=NN=C[N-]1)C1CCOCC1	REAL250005015347	1	34	-1.0	-46.42	297.22	-1.05	-47.47
O=C(NCCS(=O)(=O)C1=N[N-]C=N1)C1CCOCC1	REAL250005015347	1	34	-1.0	-46.96	297.76	-1.13	-48.09
O=S(=O)(CC1=CN(CCF)N=C1)C1=NNC=N1	REAL250005015348	0	27	0.0	-20.54	258.64	1.53	-19.01
O=S(=O)(CC1=CN(CCF)N=C1)C1=NN=C[N-]1	REAL250005015348	1	26	-1.0	-44.78	254.66	1.43	-43.35
O=S(=O)(CC1=CN(CCF)N=C1)C1=N[N-]C=N1	REAL250005015348	1	26	-1.0	-45.33	255.21	1.35	-43.98
O=S(=O)(CC1=CON=C1C1CC1)C1=NNC=N1	REAL250005015349	0	27	0.0	-19.62	255.97	2.33	-17.29
O=S(=O)(CC1=CON=C1C1CC1)C1=NN=C[N-]1	REAL250005015349	1	26	-1.0	-42.45	251.56	2.21	-40.24
O=S(=O)(CC1=CON=C1C1CC1)C1=N[N-]C=N1	REAL250005015349	1	26	-1.0	-43.11	252.11	2.14	-40.97
O=S(=O)(CC1=C2COCCC2=NN1)C1=NNC=N1	REAL250005015350	0	29	0.0	-20.64	260.76	-0.88	-21.52
O=S(=O)(CC1=C2COCCC2=NN1)C1=N[N-]C=N1	REAL250005015350	1	28	-1.0	-43.91	257.32	-1.04	-44.95
O=S(=O)(CC1=CC=CC(C(F)(F)F)=N1)C1=NNC=N1	REAL250005015351	0	26	0.0	-21.68	263.19	2.01	-19.67
O=S(=O)(CC1=CC=CC(C(F)(F)F)=N1)C1=NN=C[N-]1	REAL250005015351	1	25	-1.0	-47.02	258.45	1.83	-45.19
O=S(=O)(CC1=CC=CC(C(F)(F)F)=N1)C1=N[N-]C=N1	REAL250005015351	1	25	-1.0	-47.30	259.00	1.75	-45.55
COC1=CC(C)=NC(CS(=O)(=O)C2=NNC=N2)=N1	REAL250005015352	0	29	0.0	-19.68	271.68	-1.00	-20.68
COC1=CC(C)=NC(CS(=O)(=O)C2=NN=C[N-]2)=N1	REAL250005015352	1	28	-1.0	-45.82	267.71	-1.10	-46.92
COC1=CC(C)=NC(CS(=O)(=O)C2=NC=N[N-]2)=N1	REAL250005015352	1	28	-1.0	-46.19	268.28	-1.16	-47.35
COC1=CC(C)=NC(CS(=O)(=O)C2=N[N-]C=N2)=N1	REAL250005015352	1	28	-1.0	-46.21	268.25	-1.17	-47.38
CC(C)C1=NOC=C1CS(=O)(=O)C1=NNC=N1	REAL250005015353	0	29	0.0	-19.15	265.32	2.00	-17.15
CC(C)C1=NOC=C1CS(=O)(=O)C1=NN=C[N-]1	REAL250005015353	1	28	-1.0	-41.94	261.36	1.90	-40.04
CC(C)C1=NOC=C1CS(=O)(=O)C1=N[N-]C=N1	REAL250005015353	1	28	-1.0	-42.48	261.90	1.83	-40.65
CCOC1=CC(CS(=O)(=O)C2=NNC=N2)=CC=N1	REAL250005015354	0	30	0.0	-19.38	276.64	0.40	-18.98
CCOC1=CC(CS(=O)(=O)C2=NN=C[N-]2)=CC=N1	REAL250005015354	1	29	-1.0	-43.07	272.67	0.30	-42.77
CCOC1=CC(CS(=O)(=O)C2=N[N-]C=N2)=CC=N1	REAL250005015354	1	29	-1.0	-43.54	273.22	0.22	-43.32
CC1=CC=C(C(C)S(=O)(=O)C2=NNC=N2)C=C1C	REAL250005015355	0	33	0.0	-16.37	279.38	4.37	-12.00
CC1=CC=C(C(C)S(=O)(=O)C2=NN=C[N-]2)C=C1C	REAL250005015355	1	32	-1.0	-43.58	276.16	4.31	-39.27
CC1=CC=C(C(C)S(=O)(=O)C2=NC=N[N-]2)C=C1C	REAL250005015355	1	32	-1.0	-43.97	276.69	4.27	-39.70
CC1=CC=C(C(C)S(=O)(=O)C2=N[N-]C=N2)C=C1C	REAL250005015355	1	32	-1.0	-44.00	276.66	4.25	-39.75
O=S(=O)(CC1=CC=C2COCCC2=C1)C1=NNC=N1	REAL250005015356	0	32	0.0	-18.26	281.43	2.85	-15.41
O=S(=O)(CC1=CC=C2COCCC2=C1)C1=NN=C[N-]1	REAL250005015356	1	31	-1.0	-44.12	277.44	2.75	-41.37
O=S(=O)(CC1=CC=C2COCCC2=C1)C1=N[N-]C=N1	REAL250005015356	1	31	-1.0	-44.65	277.99	2.67	-41.98
CCC(CC)C(=O)NCCCS(=O)(=O)C1=NNC=N1	REAL250005015357	0	39	0.0	-21.12	323.91	1.49	-19.63
CCC(CC)C(=O)NCCCS(=O)(=O)C1=NN=C[N-]1	REAL250005015357	1	38	-1.0	-46.50	319.94	1.39	-45.11
CCC(CC)C(=O)NCCCS(=O)(=O)C1=N[N-]C=N1	REAL250005015357	1	38	-1.0	-47.10	320.48	1.31	-45.79
CCOCC1=NC(CS(=O)(=O)C2=NNC=N2)=CS1	REAL250005015358	0	30	0.0	-19.87	289.80	0.45	-19.42
CCOCC1=NC(CS(=O)(=O)C2=NN=C[N-]2)=CS1	REAL250005015358	1	29	-1.0	-46.17	285.83	0.35	-45.82
CCOCC1=NC(CS(=O)(=O)C2=N[N-]C=N2)=CS1	REAL250005015358	1	29	-1.0	-46.46	286.38	0.27	-46.19
CCC1=CC=C([N+](=O)[O-])C=C1CS(=O)(=O)C1=NNC=N1	REAL250005015359	0	32	0.0	-20.03	289.13	4.75	-15.28
CCC1=CC=C([N+](=O)[O-])C=C1CS(=O)(=O)C1=NN=C[N-]1	REAL250005015359	1	31	-1.0	-44.91	285.16	4.66	-40.25
CCC1=CC=C([N+](=O)[O-])C=C1CS(=O)(=O)C1=N[N-]C=N1	REAL250005015359	1	31	-1.0	-45.57	285.71	4.58	-40.99
CC1=C(CCCS(=O)(=O)C2=NNC=N2)SC=N1	REAL250005015360	0	29	0.0	-19.94	274.67	2.06	-17.88
CC1=C(CCCS(=O)(=O)C2=NN=C[N-]2)SC=N1	REAL250005015360	1	28	-1.0	-44.02	270.25	1.94	-42.08
CC1=C(CCCS(=O)(=O)C2=N[N-]C=N2)SC=N1	REAL250005015360	1	28	-1.0	-44.61	270.79	1.87	-42.74
CC1=CC=C([N+](=O)[O-])C=C1CS(=O)(=O)C1=NNC=N1	REAL250005015361	0	29	0.0	-21.00	270.26	4.08	-16.92
CC1=CC=C([N+](=O)[O-])C=C1CS(=O)(=O)C1=NN=C[N-]1	REAL250005015361	1	28	-1.0	-45.34	266.29	3.98	-41.36
CC1=CC=C([N+](=O)[O-])C=C1CS(=O)(=O)C1=N[N-]C=N1	REAL250005015361	1	28	-1.0	-46.06	266.83	3.91	-42.15
CC1=NC(=O)C=C(CS(=O)(=O)C2=NN=C[N-]2)N1	REAL250005015362	0	25	-1.0	-49.61	244.99	-1.42	-51.03
COC(C)(C)C1=NOC(CS(=O)(=O)C2=NNC=N2)=N1	REAL250005015363	0	32	0.0	-21.60	286.47	-1.74	-23.34
COC(C)(C)C1=NOC(CS(=O)(=O)C2=NN=C[N-]2)=N1	REAL250005015363	1	31	-1.0	-42.35	282.49	-1.83	-44.18
COC(C)(C)C1=NOC(CS(=O)(=O)C2=NC=N[N-]2)=N1	REAL250005015363	1	31	-1.0	-42.79	283.07	-1.90	-44.69
COC(C)(C)C1=NOC(CS(=O)(=O)C2=N[N-]C=N2)=N1	REAL250005015363	1	31	-1.0	-42.82	283.04	-1.91	-44.73
CC1=CC(Cl)=NC(CS(=O)(=O)C2=NNC=N2)=C1	REAL250005015364	0	26	0.0	-19.84	261.07	2.00	-17.84
CC1=CC(Cl)=NC(CS(=O)(=O)C2=NN=C[N-]2)=C1	REAL250005015364	1	25	-1.0	-45.83	257.10	1.90	-43.93
CC1=CC(Cl)=NC(CS(=O)(=O)C2=N[N-]C=N2)=C1	REAL250005015364	1	25	-1.0	-46.40	257.65	1.82	-44.58
CC(C)(CCS(=O)(=O)C1=NNC=N1)C(F)(F)F	REAL250005015365	0	29	0.0	-17.70	259.46	2.48	-15.22
CC(C)(CCS(=O)(=O)C1=NN=C[N-]1)C(F)(F)F	REAL250005015365	1	28	-1.0	-40.71	255.49	2.38	-38.33
CC(C)(CCS(=O)(=O)C1=N[N-]C=N1)C(F)(F)F	REAL250005015365	1	28	-1.0	-41.23	256.04	2.30	-38.93
CC1=CC=CC(CS(=O)(=O)C2=NNC=N2)=C1[N+](=O)[O-]	REAL250005015366	0	29	0.0	-22.16	272.39	4.87	-17.29
CC1=CC=CC(CS(=O)(=O)C2=NN=C[N-]2)=C1[N+](=O)[O-]	REAL250005015366	1	28	-1.0	-51.15	268.36	4.77	-46.38
CC1=CC=CC(CS(=O)(=O)C2=N[N-]C=N2)=C1[N+](=O)[O-]	REAL250005015366	1	28	-1.0	-51.35	268.91	4.70	-46.65
CC1=CC=CC=C1CCS(=O)(=O)C1=NNC=N1	REAL250005015367	0	30	0.0	-16.08	265.90	4.06	-12.02
CC1=CC=CC=C1CCS(=O)(=O)C1=NN=C[N-]1	REAL250005015367	1	29	-1.0	-41.95	260.60	3.93	-38.02
CC1=CC=CC=C1CCS(=O)(=O)C1=N[N-]C=N1	REAL250005015367	1	29	-1.0	-42.43	261.15	3.84	-38.59
O=S(=O)(CC1=CC2=NC=CC=C2C=C1)C1=NNC=N1	REAL250005015368	0	29	0.0	-21.76	268.81	3.12	-18.64
O=S(=O)(CC1=CC2=NC=CC=C2C=C1)C1=NN=C[N-]1	REAL250005015368	1	28	-1.0	-48.60	264.84	3.02	-45.58
O=S(=O)(CC1=CC2=NC=CC=C2C=C1)C1=N[N-]C=N1	REAL250005015368	1	28	-1.0	-48.91	265.38	2.94	-45.97
O=S(=O)(CC1CCS(=O)(=O)C1)C1=NNC=N1	REAL250005015369	0	27	0.0	-27.64	250.03	-1.48	-29.12
O=S(=O)(CC1CCS(=O)(=O)C1)C1=NN=C[N-]1	REAL250005015369	1	26	-1.0	-47.55	245.50	-1.59	-49.14
O=S(=O)(CC1CCS(=O)(=O)C1)C1=N[N-]C=N1	REAL250005015369	1	26	-1.0	-48.10	246.05	-1.67	-49.77
CC(C)(C)C1=NOC(CS(=O)(=O)C2=NNC=N2)=C1	REAL250005015370	0	32	0.0	-19.56	285.27	2.78	-16.78
CC(C)(C)C1=NOC(CS(=O)(=O)C2=NN=C[N-]2)=C1	REAL250005015370	1	31	-1.0	-42.38	281.30	2.69	-39.69
CC(C)(C)C1=NOC(CS(=O)(=O)C2=NC=N[N-]2)=C1	REAL250005015370	1	31	-1.0	-43.03	281.88	2.62	-40.41
CC(C)(C)C1=NOC(CS(=O)(=O)C2=N[N-]C=N2)=C1	REAL250005015370	1	31	-1.0	-43.05	281.85	2.60	-40.45
O=S(=O)(CC1=NN=C2CCCN12)C1=NNC=N1	REAL250005015371	0	27	0.0	-25.90	248.29	2.19	-23.71
O=S(=O)(CC1=NN=C2CCCN12)C1=NN=C[N-]1	REAL250005015371	1	26	-1.0	-49.75	244.32	2.10	-47.65
O=S(=O)(CC1=NN=C2CCCN12)C1=NC=N[N-]1	REAL250005015371	1	26	-1.0	-49.96	244.90	2.03	-47.93
O=S(=O)(CC1=NN=C2CCCN12)C1=N[N-]C=N1	REAL250005015371	1	26	-1.0	-49.95	244.87	2.01	-47.94
O=S(=O)(CC1=CN2C=CC=C(F)C2=N1)C1=NNC=N1	REAL250005015372	0	27	0.0	-27.69	261.10	3.29	-24.40
O=S(=O)(CC1=CN2C=CC=C(F)C2=N1)C1=NN=C[N-]1	REAL250005015372	1	26	-1.0	-55.17	257.13	3.19	-51.98
O=S(=O)(CC1=CN2C=CC=C(F)C2=N1)C1=N[N-]C=N1	REAL250005015372	1	26	-1.0	-55.36	257.68	3.11	-52.25
CC(C)(C)C1=CN=CC(CS(=O)(=O)C2=NNC=N2)=C1	REAL250005015373	0	35	0.0	-18.03	299.10	3.25	-14.78
CC(C)(C)C1=CN=CC(CS(=O)(=O)C2=NN=C[N-]2)=C1	REAL250005015373	1	34	-1.0	-42.97	295.13	3.16	-39.81
CC(C)(C)C1=CN=CC(CS(=O)(=O)C2=N[N-]C=N2)=C1	REAL250005015373	1	34	-1.0	-43.40	295.67	3.08	-40.32
O=S(=O)(CC1=NN(CCF)C=C1)C1=NNC=N1	REAL250005015374	0	27	0.0	-21.19	258.69	1.44	-19.75
O=S(=O)(CC1=NN(CCF)C=C1)C1=NN=C[N-]1	REAL250005015374	1	26	-1.0	-47.69	254.72	1.33	-46.36
O=S(=O)(CC1=NN(CCF)C=C1)C1=N[N-]C=N1	REAL250005015374	1	26	-1.0	-48.31	255.27	1.27	-47.04
CCC1=NC(CS(=O)(=O)C2=NNC=N2)=CC(=O)N1	REAL250005015375	0	29	0.0	-23.16	268.89	0.38	-22.78
CCC1=NC(CS(=O)(=O)C2=N[N-]C=N2)=CC(=O)N1	REAL250005015375	1	28	-1.0	-48.68	265.46	0.20	-48.48
COC1=CC(C)=C(CS(=O)(=O)C2=NNC=N2)C=N1	REAL250005015376	0	30	0.0	-18.64	271.18	0.02	-18.62
COC1=CC(C)=C(CS(=O)(=O)C2=NN=C[N-]2)C=N1	REAL250005015376	1	29	-1.0	-42.39	267.35	-0.07	-42.46
COC1=CC(C)=C(CS(=O)(=O)C2=N[N-]C=N2)C=N1	REAL250005015376	1	29	-1.0	-42.85	267.89	-0.15	-43.00
O=S(=O)(CC1=NC2=C(CCCCC2)S1)C1=NNC=N1	REAL250005015377	0	33	0.0	-18.72	293.58	3.02	-15.70
O=S(=O)(CC1=NC2=C(CCCCC2)S1)C1=NN=C[N-]1	REAL250005015377	1	32	-1.0	-45.29	289.62	2.92	-42.37
O=S(=O)(CC1=NC2=C(CCCCC2)S1)C1=NC=N[N-]1	REAL250005015377	1	32	-1.0	-45.58	290.19	2.86	-42.72
O=S(=O)(CC1=NC2=C(CCCCC2)S1)C1=N[N-]C=N1	REAL250005015377	1	32	-1.0	-45.65	290.16	2.85	-42.80
CC1=CC=C(CS(=O)(=O)C2=NNC=N2)C(F)=C1	REAL250005015378	0	27	0.0	-18.09	254.42	3.46	-14.63
CC1=CC=C(CS(=O)(=O)C2=NN=C[N-]2)C(F)=C1	REAL250005015378	1	26	-1.0	-45.75	250.45	3.36	-42.39
CC1=CC=C(CS(=O)(=O)C2=N[N-]C=N2)C(F)=C1	REAL250005015378	1	26	-1.0	-46.36	251.00	3.28	-43.08
O=S(=O)(CC1=NC2=C(CCCC2)S1)C1=NNC=N1	REAL250005015379	0	30	0.0	-18.60	276.22	2.47	-16.13
O=S(=O)(CC1=NC2=C(CCCC2)S1)C1=NN=C[N-]1	REAL250005015379	1	29	-1.0	-44.76	272.25	2.37	-42.39
O=S(=O)(CC1=NC2=C(CCCC2)S1)C1=NC=N[N-]1	REAL250005015379	1	29	-1.0	-45.09	272.82	2.31	-42.78
O=S(=O)(CC1=NC2=C(CCCC2)S1)C1=N[N-]C=N1	REAL250005015379	1	29	-1.0	-45.11	272.79	2.29	-42.82
O=S(=O)(CCC1=CC=C(Cl)N=C1)C1=NNC=N1	REAL250005015380	0	26	0.0	-19.20	260.91	2.18	-17.02
O=S(=O)(CCC1=CC=C(Cl)N=C1)C1=NN=C[N-]1	REAL250005015380	1	25	-1.0	-43.06	256.94	2.08	-40.98
O=S(=O)(CCC1=CC=C(Cl)N=C1)C1=N[N-]C=N1	REAL250005015380	1	25	-1.0	-43.60	257.49	2.00	-41.60
O=S(=O)(CC1=CC=C2CCOCC2=C1)C1=NNC=N1	REAL250005015381	0	32	0.0	-18.70	281.42	2.85	-15.85
O=S(=O)(CC1=CC=C2CCOCC2=C1)C1=NN=C[N-]1	REAL250005015381	1	31	-1.0	-44.07	277.45	2.75	-41.32
O=S(=O)(CC1=CC=C2CCOCC2=C1)C1=N[N-]C=N1	REAL250005015381	1	31	-1.0	-44.53	277.99	2.67	-41.86
CC1CCC2=C(C1)SC(CS(=O)(=O)C1=NNC=N1)=N2	REAL250005015382	0	33	0.0	-18.20	297.02	3.09	-15.11
CC1CCC2=C(C1)SC(CS(=O)(=O)C1=NN=C[N-]1)=N2	REAL250005015382	1	32	-1.0	-44.23	293.05	2.99	-41.24
CC1CCC2=C(C1)SC(CS(=O)(=O)C1=NC=N[N-]1)=N2	REAL250005015382	1	32	-1.0	-44.55	293.63	2.92	-41.63
CC1CCC2=C(C1)SC(CS(=O)(=O)C1=N[N-]C=N1)=N2	REAL250005015382	1	32	-1.0	-44.60	293.59	2.91	-41.69
CCCN1C=CC(CS(=O)(=O)C2=NNC=N2)=N1	REAL250005015383	0	30	0.0	-21.34	273.60	2.06	-19.28
CCCN1C=CC(CS(=O)(=O)C2=NN=C[N-]2)=N1	REAL250005015383	1	29	-1.0	-48.64	269.63	1.96	-46.68
CCCN1C=CC(CS(=O)(=O)C2=N[N-]C=N2)=N1	REAL250005015383	1	29	-1.0	-48.99	270.18	1.88	-47.11
O=S(=O)(CC1=CC=CC(C2CC2)=C1)C1=NNC=N1	REAL250005015384	0	31	0.0	-17.12	276.92	4.86	-12.26
O=S(=O)(CC1=CC=CC(C2CC2)=C1)C1=NN=C[N-]1	REAL250005015384	1	30	-1.0	-43.80	272.95	4.76	-39.04
O=S(=O)(CC1=CC=CC(C2CC2)=C1)C1=N[N-]C=N1	REAL250005015384	1	30	-1.0	-44.27	273.49	4.69	-39.58
COCC1=NOC=C1CS(=O)(=O)C1=NNC=N1	REAL250005015385	0	27	0.0	-20.04	257.93	-0.22	-20.26
COCC1=NOC=C1CS(=O)(=O)C1=NN=C[N-]1	REAL250005015385	1	26	-1.0	-42.68	253.96	-0.33	-43.01
COCC1=NOC=C1CS(=O)(=O)C1=N[N-]C=N1	REAL250005015385	1	26	-1.0	-43.16	254.50	-0.39	-43.55
O=S(=O)(CCC1=CC=CC(Cl)=C1)C1=NNC=N1	REAL250005015386	0	27	0.0	-16.77	265.93	4.05	-12.72
O=S(=O)(CCC1=CC=CC(Cl)=C1)C1=NN=C[N-]1	REAL250005015386	1	26	-1.0	-42.01	261.96	3.96	-38.05
O=S(=O)(CCC1=CC=CC(Cl)=C1)C1=N[N-]C=N1	REAL250005015386	1	26	-1.0	-42.57	262.51	3.87	-38.70
CC1=C(CS(=O)(=O)C2=NNC=N2)C(C(F)(F)F)=CO1	REAL250005015387	0	27	0.0	-17.94	262.64	2.62	-15.32
CC1=C(CS(=O)(=O)C2=NN=C[N-]2)C(C(F)(F)F)=CO1	REAL250005015387	1	26	-1.0	-44.36	258.67	2.52	-41.84
CC1=C(CS(=O)(=O)C2=N[N-]C=N2)C(C(F)(F)F)=CO1	REAL250005015387	1	26	-1.0	-44.71	259.22	2.45	-42.26
O=S(=O)(CC1=NC2=C(COCC2)S1)C1=NNC=N1	REAL250005015388	0	28	0.0	-19.59	267.12	0.06	-19.53
O=S(=O)(CC1=NC2=C(COCC2)S1)C1=NN=C[N-]1	REAL250005015388	1	27	-1.0	-44.80	263.16	-0.04	-44.84
O=S(=O)(CC1=NC2=C(COCC2)S1)C1=NC=N[N-]1	REAL250005015388	1	27	-1.0	-45.10	263.73	-0.11	-45.21
O=S(=O)(CC1=NC2=C(COCC2)S1)C1=N[N-]C=N1	REAL250005015388	1	27	-1.0	-45.16	263.70	-0.12	-45.28
COC1=CC=C(F)C(CS(=O)(=O)C2=NNC=N2)=C1	REAL250005015389	0	28	0.0	-18.68	262.51	2.07	-16.61
COC1=CC=C(F)C(CS(=O)(=O)C2=NN=C[N-]2)=C1	REAL250005015389	1	27	-1.0	-46.23	258.54	1.98	-44.25
COC1=CC=C(F)C(CS(=O)(=O)C2=N[N-]C=N2)=C1	REAL250005015389	1	27	-1.0	-46.64	259.09	1.90	-44.74
O=S(=O)(CC1=CN(C2CC2)N=N1)C1=NNC=N1	REAL250005015390	0	27	0.0	-23.84	254.24	0.75	-23.09
O=S(=O)(CC1=CN(C2CC2)N=N1)C1=NN=C[N-]1	REAL250005015390	1	26	-1.0	-48.82	250.25	0.65	-48.17
O=S(=O)(CC1=CN(C2CC2)N=N1)C1=N[N-]C=N1	REAL250005015390	1	26	-1.0	-49.54	250.80	0.57	-48.97
CC1(C)CCCN1C(=O)CS(=O)(=O)C1=NNC=N1	REAL250005015391	0	34	0.0	-24.23	285.86	1.85	-22.38
CC1(C)CCCN1C(=O)CS(=O)(=O)C1=N[N-]C=N1	REAL250005015391	1	33	-1.0	-49.02	282.45	1.67	-47.35
CN(C(=O)CS(=O)(=O)C1=NNC=N1)C1CCCC1	REAL250005015392	0	34	0.0	-24.41	284.12	1.96	-22.45
CN(C(=O)CS(=O)(=O)C1=NN=C[N-]1)C1CCCC1	REAL250005015392	1	33	-1.0	-47.79	280.15	1.86	-45.93
CN(C(=O)CS(=O)(=O)C1=N[N-]C=N1)C1CCCC1	REAL250005015392	1	33	-1.0	-48.18	280.69	1.80	-46.38
N#CC1=CC=C(CS(=O)(=O)C2=NNC=N2)C2=CC=CC=C12	REAL250005015393	0	31	0.0	-20.19	289.59	5.16	-15.03
N#CC1=CC=C(CS(=O)(=O)C2=NN=C[N-]2)C2=CC=CC=C12	REAL250005015393	1	30	-1.0	-42.99	285.62	5.06	-37.93
N#CC1=CC=C(CS(=O)(=O)C2=N[N-]C=N2)C2=CC=CC=C12	REAL250005015393	1	30	-1.0	-43.57	286.17	4.99	-38.58
O=S(=O)(CC1=C2SC=CC2=CC=C1)C1=NNC=N1	REAL250005015394	0	27	0.0	-18.53	263.54	4.10	-14.43
O=S(=O)(CC1=C2SC=CC2=CC=C1)C1=NN=C[N-]1	REAL250005015394	1	26	-1.0	-46.72	259.57	3.99	-42.73
O=S(=O)(CC1=C2SC=CC2=CC=C1)C1=N[N-]C=N1	REAL250005015394	1	26	-1.0	-47.09	260.11	3.92	-43.17
O=S(=O)(CC1=CON=C1C1CCC1)C1=NNC=N1	REAL250005015395	0	30	0.0	-19.31	271.41	2.78	-16.53
O=S(=O)(CC1=CON=C1C1CCC1)C1=NN=C[N-]1	REAL250005015395	1	29	-1.0	-42.29	267.44	2.69	-39.60
O=S(=O)(CC1=CON=C1C1CCC1)C1=N[N-]C=N1	REAL250005015395	1	29	-1.0	-42.85	267.99	2.60	-40.25
CN1N=NC(CS(=O)(=O)C2=NNC=N2)=C1C(F)(F)F	REAL250005015396	0	26	0.0	-19.16	252.11	0.07	-19.09
CN1N=NC(CS(=O)(=O)C2=NN=C[N-]2)=C1C(F)(F)F	REAL250005015396	1	25	-1.0	-44.09	248.14	-0.03	-44.12
CN1N=NC(CS(=O)(=O)C2=N[N-]C=N2)=C1C(F)(F)F	REAL250005015396	1	25	-1.0	-44.65	248.69	-0.10	-44.75
CC1=C(Cl)C=CC=C1CS(=O)(=O)C1=NNC=N1	REAL250005015397	0	27	0.0	-16.82	257.42	3.77	-13.05
CC1=C(Cl)C=CC=C1CS(=O)(=O)C1=NN=C[N-]1	REAL250005015397	1	26	-1.0	-42.16	252.12	3.74	-38.42
CC1=C(Cl)C=CC=C1CS(=O)(=O)C1=N[N-]C=N1	REAL250005015397	1	26	-1.0	-42.62	252.66	3.66	-38.96
CC(F)(F)C1=NOC(CS(=O)(=O)C2=NNC=N2)=N1	REAL250005015398	0	25	0.0	-20.18	252.70	-0.81	-20.99
CC(F)(F)C1=NOC(CS(=O)(=O)C2=NN=C[N-]2)=N1	REAL250005015398	1	24	-1.0	-40.64	248.73	-0.90	-41.54
CC(F)(F)C1=NOC(CS(=O)(=O)C2=NC=N[N-]2)=N1	REAL250005015398	1	24	-1.0	-41.11	249.31	-0.97	-42.08
CC(F)(F)C1=NOC(CS(=O)(=O)C2=N[N-]C=N2)=N1	REAL250005015398	1	24	-1.0	-41.10	249.28	-1.00	-42.10
CC1=NC(Cl)=CC=C1CS(=O)(=O)C1=NNC=N1	REAL250005015399	0	26	0.0	-18.80	255.33	1.94	-16.86
CC1=NC(Cl)=CC=C1CS(=O)(=O)C1=NN=C[N-]1	REAL250005015399	1	25	-1.0	-41.14	251.36	1.84	-39.30
CC1=NC(Cl)=CC=C1CS(=O)(=O)C1=N[N-]C=N1	REAL250005015399	1	25	-1.0	-41.70	251.90	1.76	-39.94
O=S(=O)(CC1=CSC(Cl)=C1)C1=NNC=N1	REAL250005015400	0	21	0.0	-16.73	234.72	2.29	-14.44
O=S(=O)(CC1=CSC(Cl)=C1)C1=NN=C[N-]1	REAL250005015400	1	20	-1.0	-40.91	230.75	2.20	-38.71
O=S(=O)(CC1=CSC(Cl)=C1)C1=N[N-]C=N1	REAL250005015400	1	20	-1.0	-41.53	231.30	2.12	-39.41
COC1=CC=C(C)N=C1CS(=O)(=O)C1=NNC=N1	REAL250005015401	0	30	0.0	-20.64	272.67	0.90	-19.74
COC1=CC=C(C)N=C1CS(=O)(=O)C1=NN=C[N-]1	REAL250005015401	1	29	-1.0	-50.55	268.70	0.80	-49.75
COC1=CC=C(C)N=C1CS(=O)(=O)C1=N[N-]C=N1	REAL250005015401	1	29	-1.0	-50.99	269.24	0.72	-50.27
CC1=CC(CS(=O)(=O)C2=NNC=N2)=CN=C1Cl	REAL250005015402	0	26	0.0	-19.32	258.20	1.99	-17.33
CC1=CC(CS(=O)(=O)C2=NN=C[N-]2)=CN=C1Cl	REAL250005015402	1	25	-1.0	-41.84	254.23	1.90	-39.94
CC1=CC(CS(=O)(=O)C2=N[N-]C=N2)=CN=C1Cl	REAL250005015402	1	25	-1.0	-42.37	254.78	1.81	-40.56
CC(=O)NC1=CC=CC=C1CS(=O)(=O)C1=NNC=N1	REAL250005015403	0	31	0.0	-20.35	278.39	1.97	-18.38
CC(=O)NC1=CC=CC=C1CS(=O)(=O)C1=NN=C[N-]1	REAL250005015403	1	30	-1.0	-43.02	274.43	1.88	-41.14
CC(=O)NC1=CC=CC=C1CS(=O)(=O)C1=N[N-]C=N1	REAL250005015403	1	30	-1.0	-43.48	274.97	1.80	-41.68
O=C1CC(C2=CC=C(CS(=O)(=O)C3=NNC=N3)C=C2)C1	REAL250005015404	0	33	0.0	-20.74	296.19	4.45	-16.29
O=C1CC(C2=CC=C(CS(=O)(=O)C3=NN=C[N-]3)C=C2)C1	REAL250005015404	1	32	-1.0	-46.37	292.22	4.36	-42.01
O=C1CC(C2=CC=C(CS(=O)(=O)C3=N[N-]C=N3)C=C2)C1	REAL250005015404	1	32	-1.0	-46.88	292.77	4.27	-42.61
CCC1=CSC(CS(=O)(=O)C2=NNC=N2)=N1	REAL250005015405	0	26	0.0	-18.30	255.43	1.24	-17.06
CCC1=CSC(CS(=O)(=O)C2=NN=C[N-]2)=N1	REAL250005015405	1	25	-1.0	-44.25	251.46	1.13	-43.12
CCC1=CSC(CS(=O)(=O)C2=NC=N[N-]2)=N1	REAL250005015405	1	25	-1.0	-44.54	252.04	1.07	-43.47
CCC1=CSC(CS(=O)(=O)C2=N[N-]C=N2)=N1	REAL250005015405	1	25	-1.0	-44.62	252.01	1.06	-43.56
COC1=NC=C(CS(=O)(=O)C2=NNC=N2)C=C1C	REAL250005015406	0	30	0.0	-19.41	274.88	0.18	-19.23
COC1=NC=C(CS(=O)(=O)C2=NN=C[N-]2)C=C1C	REAL250005015406	1	29	-1.0	-43.07	270.91	0.09	-42.98
COC1=NC=C(CS(=O)(=O)C2=N[N-]C=N2)C=C1C	REAL250005015406	1	29	-1.0	-43.61	271.46	0.00	-43.61
CC(C)C1=NC=C(CS(=O)(=O)C2=NNC=N2)S1	REAL250005015407	0	29	0.0	-17.69	276.67	2.04	-15.65
CC(C)C1=NC=C(CS(=O)(=O)C2=NN=C[N-]2)S1	REAL250005015407	1	28	-1.0	-42.34	272.70	1.95	-40.39
CC(C)C1=NC=C(CS(=O)(=O)C2=N[N-]C=N2)S1	REAL250005015407	1	28	-1.0	-42.81	273.25	1.86	-40.95
COCC1=CC(CS(=O)(=O)C2=NNC=N2)=NO1	REAL250005015408	0	27	0.0	-21.32	258.28	-0.08	-21.40
COCC1=CC(CS(=O)(=O)C2=NN=C[N-]2)=NO1	REAL250005015408	1	26	-1.0	-46.17	254.32	-0.17	-46.34
COCC1=CC(CS(=O)(=O)C2=N[N-]C=N2)=NO1	REAL250005015408	1	26	-1.0	-46.53	254.86	-0.25	-46.78
CC(C)(C)C1=NOC=C1CS(=O)(=O)C1=NNC=N1	REAL250005015409	0	32	0.0	-18.50	270.88	2.40	-16.10
CC(C)(C)C1=NOC=C1CS(=O)(=O)C1=NN=C[N-]1	REAL250005015409	1	31	-1.0	-41.60	267.80	2.29	-39.31
CC(C)(C)C1=NOC=C1CS(=O)(=O)C1=N[N-]C=N1	REAL250005015409	1	31	-1.0	-42.22	268.35	2.21	-40.01
O=S(=O)(CC1=NOC2=C1CCCCC2)C1=NNC=N1	REAL250005015410	0	33	0.0	-18.82	280.08	3.23	-15.59
O=S(=O)(CC1=NOC2=C1CCCCC2)C1=NN=C[N-]1	REAL250005015410	1	32	-1.0	-45.13	275.52	3.11	-42.02
O=S(=O)(CC1=NOC2=C1CCCCC2)C1=N[N-]C=N1	REAL250005015410	1	32	-1.0	-45.44	276.07	3.03	-42.41
O=S(=O)(CC1CCC2C(CC1)C2(F)F)C1=NNC=N1	REAL250005015411	0	34	0.0	-18.08	279.37	4.39	-13.69
O=S(=O)(CC1CCC2C(CC1)C2(F)F)C1=NN=C[N-]1	REAL250005015411	1	33	-1.0	-42.78	276.48	4.34	-38.44
O=S(=O)(CC1CCC2C(CC1)C2(F)F)C1=N[N-]C=N1	REAL250005015411	1	33	-1.0	-43.30	277.03	4.27	-39.03
O=S(=O)(CC1=CSC(C(F)(F)F)=C1)C1=NNC=N1	REAL250005015412	0	24	0.0	-17.65	258.31	2.88	-14.77
O=S(=O)(CC1=CSC(C(F)(F)F)=C1)C1=NN=C[N-]1	REAL250005015412	1	23	-1.0	-41.09	254.34	2.78	-38.31
O=S(=O)(CC1=CSC(C(F)(F)F)=C1)C1=N[N-]C=N1	REAL250005015412	1	23	-1.0	-41.77	254.88	2.70	-39.07
O=S(=O)(CC1=C(C(F)(F)F)SC=C1)C1=NNC=N1	REAL250005015413	0	24	0.0	-17.17	247.52	2.95	-14.22
O=S(=O)(CC1=C(C(F)(F)F)SC=C1)C1=NN=C[N-]1	REAL250005015413	1	23	-1.0	-43.54	243.54	2.85	-40.69
O=S(=O)(CC1=C(C(F)(F)F)SC=C1)C1=N[N-]C=N1	REAL250005015413	1	23	-1.0	-43.93	244.10	2.77	-41.16
O=S(=O)(CC1=CC(C2CC2)=NO1)C1=NNC=N1	REAL250005015414	0	27	0.0	-19.84	254.79	2.41	-17.43
O=S(=O)(CC1=CC(C2CC2)=NO1)C1=NN=C[N-]1	REAL250005015414	1	26	-1.0	-42.49	250.82	2.31	-40.18
O=S(=O)(CC1=CC(C2CC2)=NO1)C1=NC=N[N-]1	REAL250005015414	1	26	-1.0	-43.18	251.40	2.24	-40.94
O=S(=O)(CC1=CC(C2CC2)=NO1)C1=N[N-]C=N1	REAL250005015414	1	26	-1.0	-43.10	251.37	2.23	-40.87
O=S(=O)(CC1=C(C2CCC2)OC=N1)C1=NNC=N1	REAL250005015415	0	30	0.0	-19.82	271.25	0.19	-19.63
O=S(=O)(CC1=C(C2CCC2)OC=N1)C1=NN=C[N-]1	REAL250005015415	1	29	-1.0	-46.32	267.29	0.09	-46.23
O=S(=O)(CC1=C(C2CCC2)OC=N1)C1=N[N-]C=N1	REAL250005015415	1	29	-1.0	-46.89	267.83	0.01	-46.88
O=S(=O)(CC1=CC=C(Cl)C(F)=C1F)C1=NNC=N1	REAL250005015416	0	24	0.0	-19.58	255.49	3.35	-16.23
O=S(=O)(CC1=CC=C(Cl)C(F)=C1F)C1=NN=C[N-]1	REAL250005015416	1	23	-1.0	-43.49	251.51	3.26	-40.23
O=S(=O)(CC1=CC=C(Cl)C(F)=C1F)C1=N[N-]C=N1	REAL250005015416	1	23	-1.0	-44.24	252.06	3.17	-41.07
O=S(=O)(CC1=CSC=C1C(F)(F)F)C1=NNC=N1	REAL250005015417	0	24	0.0	-17.10	245.65	2.83	-14.27
O=S(=O)(CC1=CSC=C1C(F)(F)F)C1=NN=C[N-]1	REAL250005015417	1	23	-1.0	-44.13	241.68	2.72	-41.41
O=S(=O)(CC1=CSC=C1C(F)(F)F)C1=N[N-]C=N1	REAL250005015417	1	23	-1.0	-44.52	242.22	2.65	-41.87
COCC1=NC=CC(CS(=O)(=O)C2=NNC=N2)=N1	REAL250005015418	0	29	0.0	-21.74	273.01	-0.36	-22.10
COCC1=NC=CC(CS(=O)(=O)C2=NN=C[N-]2)=N1	REAL250005015418	1	28	-1.0	-45.98	269.04	-0.46	-46.44
COCC1=NC=CC(CS(=O)(=O)C2=N[N-]C=N2)=N1	REAL250005015418	1	28	-1.0	-46.65	269.59	-0.53	-47.18
COC1=CC=C(CS(=O)(=O)C2=NNC=N2)C(C)=N1	REAL250005015419	0	30	0.0	-18.81	270.61	0.01	-18.80
COC1=CC=C(CS(=O)(=O)C2=NN=C[N-]2)C(C)=N1	REAL250005015419	1	29	-1.0	-42.50	265.30	-0.02	-42.52
COC1=CC=C(CS(=O)(=O)C2=N[N-]C=N2)C(C)=N1	REAL250005015419	1	29	-1.0	-43.07	265.85	-0.11	-43.18
CN(C)C(=O)NCC(O)CS(=O)(=O)C1=NNC=N1	REAL250005015420	0	33	0.0	-23.58	291.14	-3.27	-26.85
CN(C)C(=O)NCC(O)CS(=O)(=O)C1=NN=C[N-]1	REAL250005015420	1	32	-1.0	-48.43	288.68	-3.44	-51.87
CN(C)C(=O)NCC(O)CS(=O)(=O)C1=N[N-]C=N1	REAL250005015420	1	32	-1.0	-48.96	289.22	-3.52	-52.48
CC(C)C1=NNC(CS(=O)(=O)C2=NNC=N2)=C1	REAL250005015421	0	30	0.0	-19.11	269.67	0.95	-18.16
CC(C)(C)[C@@H]1C[C@H](S(=O)(=O)C2=NNC=N2)C(=O)N1	REAL250005015422	0	34	0.0	-19.56	277.96	0.21	-19.35
CC(C)(C)[C@@H]1C[C@H](S(=O)(=O)C2=NN=C[N-]2)C(=O)N1	REAL250005015422	1	33	-1.0	-52.77	274.35	0.12	-52.65
CC(C)(C)[C@@H]1C[C@H](S(=O)(=O)C2=NC=N[N-]2)C(=O)N1	REAL250005015422	1	33	-1.0	-53.61	274.87	0.06	-53.55
CC(C)(C)[C@@H]1C[C@H](S(=O)(=O)C2=N[N-]C=N2)C(=O)N1	REAL250005015422	1	33	-1.0	-53.54	274.83	0.04	-53.50
O=S(=O)(CC1=CC(C2=CC=CC=C2)=NN1)C1=NNC=N1	REAL250005015423	0	31	0.0	-20.95	287.10	2.64	-18.31
O=S(=O)(CC1=CC(C2=CC=CC=C2)=NN1)C1=NN=C[N-]1	REAL250005015423	1	30	-1.0	-43.48	283.13	2.55	-40.93
O=S(=O)(CC1=CC(C2=CC=CC=C2)=NN1)C1=N[N-]C=N1	REAL250005015423	1	30	-1.0	-43.97	283.68	2.47	-41.50
N#CCC1=CC=CC(CS(=O)(=O)C2=NNC=N2)=N1	REAL250005015424	0	27	0.0	-29.14	264.58	2.02	-27.12
N#CCC1=CC=CC(CS(=O)(=O)C2=NN=C[N-]2)=N1	REAL250005015424	1	26	-1.0	-58.12	260.61	1.93	-56.19
N#CCC1=CC=CC(CS(=O)(=O)C2=N[N-]C=N2)=N1	REAL250005015424	1	26	-1.0	-58.41	261.15	1.85	-56.56
CC(=O)NCC1=CC=C(CS(=O)(=O)C2=NNC=N2)C=C1	REAL250005015425	0	34	0.0	-22.66	309.90	1.77	-20.89
CC(=O)NCC1=CC=C(CS(=O)(=O)C2=NN=C[N-]2)C=C1	REAL250005015425	1	33	-1.0	-46.14	305.62	1.68	-44.46
CC(=O)NCC1=CC=C(CS(=O)(=O)C2=N[N-]C=N2)C=C1	REAL250005015425	1	33	-1.0	-46.66	306.17	1.60	-45.06
O=[N+]([O-])C1=CC=CC(CS(=O)(=O)C2=NNC=N2)=C1F	REAL250005015426	0	26	0.0	-25.63	259.34	3.41	-22.22
O=[N+]([O-])C1=CC=CC(CS(=O)(=O)C2=NN=C[N-]2)=C1F	REAL250005015426	1	25	-1.0	-50.04	255.37	3.32	-46.72
O=[N+]([O-])C1=CC=CC(CS(=O)(=O)C2=N[N-]C=N2)=C1F	REAL250005015426	1	25	-1.0	-50.35	255.91	3.23	-47.12
CC(F)(F)C1=CC=CC(CS(=O)(=O)C2=NNC=N2)=N1	REAL250005015427	0	29	0.0	-19.50	276.83	2.68	-16.82
CC(F)(F)C1=CC=CC(CS(=O)(=O)C2=NN=C[N-]2)=N1	REAL250005015427	1	28	-1.0	-44.04	272.87	2.59	-41.45
CC(F)(F)C1=CC=CC(CS(=O)(=O)C2=N[N-]C=N2)=N1	REAL250005015427	1	28	-1.0	-44.45	273.41	2.50	-41.95
O=S(=O)(CC1=NOC(C2CCCC2)=C1)C1=NNC=N1	REAL250005015428	0	33	0.0	-19.19	290.13	3.53	-15.66
O=S(=O)(CC1=NOC(C2CCCC2)=C1)C1=NN=C[N-]1	REAL250005015428	1	32	-1.0	-44.08	286.16	3.43	-40.65
O=S(=O)(CC1=NOC(C2CCCC2)=C1)C1=N[N-]C=N1	REAL250005015428	1	32	-1.0	-44.36	286.71	3.36	-41.00
COC1=CC=C(CS(=O)(=O)C2=NNC=N2)C=N1	REAL250005015429	0	27	0.0	-19.34	254.74	-0.55	-19.89
COC1=CC=C(CS(=O)(=O)C2=NN=C[N-]2)C=N1	REAL250005015429	1	26	-1.0	-43.04	250.77	-0.65	-43.69
COC1=CC=C(CS(=O)(=O)C2=N[N-]C=N2)C=N1	REAL250005015429	1	26	-1.0	-43.66	251.32	-0.72	-44.38
COC1=CC=CN=C1CS(=O)(=O)C1=NNC=N1	REAL250005015430	0	27	0.0	-20.55	251.05	0.30	-20.25
COC1=CC=CN=C1CS(=O)(=O)C1=NN=C[N-]1	REAL250005015430	1	26	-1.0	-50.09	247.09	0.20	-49.89
COC1=CC=CN=C1CS(=O)(=O)C1=N[N-]C=N1	REAL250005015430	1	26	-1.0	-50.43	247.63	0.12	-50.31
CC1=CN=C(F)C(CS(=O)(=O)C2=NNC=N2)=C1	REAL250005015431	0	26	0.0	-20.61	249.34	1.54	-19.07
CC1=CN=C(F)C(CS(=O)(=O)C2=NN=C[N-]2)=C1	REAL250005015431	1	25	-1.0	-46.20	245.36	1.43	-44.77
CC1=CN=C(F)C(CS(=O)(=O)C2=N[N-]C=N2)=C1	REAL250005015431	1	25	-1.0	-46.53	245.91	1.35	-45.18
CC1=CC(F)=NC=C1CS(=O)(=O)C1=NNC=N1	REAL250005015432	0	26	0.0	-19.03	243.78	1.56	-17.47
CC1=CC(F)=NC=C1CS(=O)(=O)C1=NN=C[N-]1	REAL250005015432	1	25	-1.0	-41.37	241.58	1.39	-39.98
CC1=CC(F)=NC=C1CS(=O)(=O)C1=N[N-]C=N1	REAL250005015432	1	25	-1.0	-41.84	242.13	1.32	-40.52
COC1=CC=C(CS(=O)(=O)C2=NNC=N2)C(F)=C1	REAL250005015433	0	28	0.0	-18.49	262.51	2.08	-16.41
COC1=CC=C(CS(=O)(=O)C2=NN=C[N-]2)C(F)=C1	REAL250005015433	1	27	-1.0	-45.30	258.54	1.98	-43.32
COC1=CC=C(CS(=O)(=O)C2=N[N-]C=N2)C(F)=C1	REAL250005015433	1	27	-1.0	-45.69	259.08	1.91	-43.78
CN1C=C(CS(=O)(=O)C2=NNC=N2)C(C(F)(F)F)=N1	REAL250005015434	0	27	0.0	-22.10	262.90	1.58	-20.52
CN1C=C(CS(=O)(=O)C2=NN=C[N-]2)C(C(F)(F)F)=N1	REAL250005015434	1	26	-1.0	-47.11	258.93	1.47	-45.64
CN1C=C(CS(=O)(=O)C2=N[N-]C=N2)C(C(F)(F)F)=N1	REAL250005015434	1	26	-1.0	-47.53	259.48	1.40	-46.13
O=S(=O)(CC1=CC(C(F)(F)F)=CS1)C1=NNC=N1	REAL250005015435	0	24	0.0	-16.90	257.81	2.86	-14.04
O=S(=O)(CC1=CC(C(F)(F)F)=CS1)C1=NN=C[N-]1	REAL250005015435	1	23	-1.0	-40.98	253.84	2.76	-38.22
O=S(=O)(CC1=CC(C(F)(F)F)=CS1)C1=N[N-]C=N1	REAL250005015435	1	23	-1.0	-41.47	254.39	2.68	-38.79
CN1C=C([N+](=O)[O-])C(CS(=O)(=O)C2=NNC=N2)=N1	REAL250005015436	0	26	0.0	-23.93	256.20	1.07	-22.86
CN1C=C([N+](=O)[O-])C(CS(=O)(=O)C2=NN=C[N-]2)=N1	REAL250005015436	1	25	-1.0	-53.28	252.23	0.98	-52.30
CN1C=C([N+](=O)[O-])C(CS(=O)(=O)C2=N[N-]C=N2)=N1	REAL250005015436	1	25	-1.0	-53.80	252.78	0.89	-52.91
COC1=NC(C)=CC(CS(=O)(=O)C2=NNC=N2)=N1	REAL250005015437	0	29	0.0	-22.41	271.37	-2.01	-24.42
COC1=NC(C)=CC(CS(=O)(=O)C2=NN=C[N-]2)=N1	REAL250005015437	1	28	-1.0	-46.52	267.40	-2.12	-48.64
COC1=NC(C)=CC(CS(=O)(=O)C2=N[N-]C=N2)=N1	REAL250005015437	1	28	-1.0	-46.87	267.95	-2.20	-49.07
CCC1=NC(S(=O)(=O)CC(=O)NC(C)C(C)C)=NN1	REAL250005015438	0	39	0.0	-21.95	328.49	0.90	-21.05
CCC1=NC(S(=O)(=O)CC(=O)NC(C)C(C)C)=N[N-]1	REAL250005015438	1	38	-1.0	-50.25	325.09	0.76	-49.49
CCC1=NC(S(=O)(=O)CC2=CC=CC=C2Cl)=NN1	REAL250005015439	0	30	0.0	-15.58	284.72	3.68	-11.90
CCC1=NC(S(=O)(=O)CC2=CC=CC=C2Cl)=N[N-]1	REAL250005015439	1	29	-1.0	-47.45	281.32	3.54	-43.91
CCC1=NC(S(=O)(=O)CC2=CC=CC(OC)=C2)=NN1	REAL250005015440	0	34	0.0	-17.21	300.64	2.52	-14.69
CCC1=NC(S(=O)(=O)CC2=CC=CC(OC)=C2)=N[N-]1	REAL250005015440	1	33	-1.0	-48.54	297.25	2.39	-46.15
CCC1=NC(S(=O)(=O)CC2=CC=CC(Cl)=C2)=NN1	REAL250005015441	0	30	0.0	-15.80	287.87	3.75	-12.05
CCC1=NC(S(=O)(=O)CC2=CC=CC(Cl)=C2)=N[N-]1	REAL250005015441	1	29	-1.0	-45.81	284.47	3.61	-42.20
CCC1=NC(S(=O)(=O)CC(=O)N2CCOCC2)=NN1	REAL250005015442	0	35	0.0	-22.81	299.54	-0.62	-23.43
CCC1=NC(S(=O)(=O)CC(=O)N2CCOCC2)=N[N-]1	REAL250005015442	1	34	-1.0	-49.87	296.10	-0.78	-50.65
CCC1=NC(S(=O)(=O)C(C)C(=O)NCC(C)C)=NN1	REAL250005015443	0	39	0.0	-20.49	329.75	0.73	-19.76
CCC1=NC(S(=O)(=O)C(C)C(=O)NCC(C)C)=N[N-]1	REAL250005015443	1	38	-1.0	-49.19	325.66	0.90	-48.29
CCC1=NC(S(=O)(=O)C(C)C(=O)NC(C)(C)C)=NN1	REAL250005015444	0	39	0.0	-20.55	323.20	0.51	-20.04
CCC1=NC(S(=O)(=O)C(C)C(=O)NC(C)(C)C)=N[N-]1	REAL250005015444	1	38	-1.0	-50.09	319.11	0.61	-49.48
CCC1=NC(S(=O)(=O)CC2=CC(C)=NO2)=NN1	REAL250005015445	0	29	0.0	-18.20	268.07	1.39	-16.81
CCC1=NC(S(=O)(=O)CC2=CC(C)=NO2)=N[N-]1	REAL250005015445	1	28	-1.0	-45.78	264.67	1.25	-44.53
CCC1=NC(S(=O)(=O)CC2=NOC(C(C)(C)C)=N2)=NN1	REAL250005015446	0	37	0.0	-17.43	324.58	0.53	-16.90
CCC1=NC(S(=O)(=O)CC2=NOC(C(C)(C)C)=N2)=N[N-]1	REAL250005015446	1	36	-1.0	-47.59	321.18	0.40	-47.19
CCC1=NC(S(=O)(=O)CC2=CC=C(Cl)C=C2)=NN1	REAL250005015447	0	30	0.0	-15.35	287.87	3.76	-11.59
CCC1=NC(S(=O)(=O)CC2=CC=C(Cl)C=C2)=N[N-]1	REAL250005015447	1	29	-1.0	-44.24	284.47	3.62	-40.62
CCC1=NC(S(=O)(=O)CC2=CC(C)=CC=C2C)=NN1	REAL250005015448	0	36	0.0	-15.11	308.35	4.48	-10.63
CCC1=NC(S(=O)(=O)CC2=CC(C)=CC=C2C)=N[N-]1	REAL250005015448	1	35	-1.0	-46.81	304.96	4.34	-42.47
CCC1=NC(S(=O)(=O)CC(=O)NCC2=CC=CO2)=NN1	REAL250005015449	0	34	0.0	-22.14	311.31	-0.27	-22.41
CCC1=NC(S(=O)(=O)CC(=O)NCC2=CC=CO2)=N[N-]1	REAL250005015449	1	33	-1.0	-50.22	307.92	-0.40	-50.62
CCOC1=CC=CC=C1CS(=O)(=O)C1=NNC(CC)=N1	REAL250005015450	0	37	0.0	-16.91	321.16	3.53	-13.38
CCOC1=CC=CC=C1CS(=O)(=O)C1=N[N-]C(CC)=N1	REAL250005015450	1	36	-1.0	-50.98	317.78	3.39	-47.59
CCC1=NC(S(=O)(=O)CC2=CC=CC=C2C)=NN1	REAL250005015451	0	33	0.0	-15.12	285.48	3.87	-11.25
CCC1=NC(S(=O)(=O)CC2=CC=CC=C2C)=N[N-]1	REAL250005015451	1	32	-1.0	-46.69	282.09	3.74	-42.95
CCC1=NC(S(=O)(=O)CC2=CC=CC(F)=C2)=NN1	REAL250005015452	0	30	0.0	-16.31	277.54	3.30	-13.01
CCC1=NC(S(=O)(=O)CC2=CC=CC(F)=C2)=N[N-]1	REAL250005015452	1	29	-1.0	-46.17	274.15	3.17	-43.00
CCC1=NC(S(=O)(=O)CC(=O)N2CCCCC2)=NN1	REAL250005015453	0	37	0.0	-22.06	308.37	1.81	-20.25
CCC1=NC(S(=O)(=O)CC(=O)N2CCCCC2)=N[N-]1	REAL250005015453	1	36	-1.0	-50.33	304.98	1.66	-48.67
CCCCNC(=O)CS(=O)(=O)C1=NNC(CC)=N1	REAL250005015454	0	36	0.0	-21.88	313.65	0.13	-21.75
CCCCNC(=O)CS(=O)(=O)C1=N[N-]C(CC)=N1	REAL250005015454	1	35	-1.0	-49.78	310.26	0.00	-49.78
CCC1=NC(S(=O)(=O)CC(=O)NCC(C)C)=NN1	REAL250005015455	0	36	0.0	-21.69	311.03	0.11	-21.58
CCC1=NC(S(=O)(=O)CC(=O)NCC(C)C)=N[N-]1	REAL250005015455	1	35	-1.0	-49.65	307.64	-0.03	-49.68
CCCNC(=O)CS(=O)(=O)C1=NNC(CC)=N1	REAL250005015456	0	33	0.0	-21.99	292.15	-0.64	-22.63
CCCNC(=O)CS(=O)(=O)C1=N[N-]C(CC)=N1	REAL250005015456	1	32	-1.0	-49.99	288.76	-0.78	-50.77
CCC1=NC(S(=O)(=O)CC(=O)NC2=NOC(C)=C2)=NN1	REAL250005015457	0	33	0.0	-22.13	300.81	0.68	-21.45
CCC1=NC(S(=O)(=O)CC(=O)NC2=NOC(C)=C2)=N[N-]1	REAL250005015457	1	32	-1.0	-48.88	297.42	0.54	-48.34
CCC1=NC(S(=O)(=O)CC2=CC=CC=C2OC)=NN1	REAL250005015458	0	34	0.0	-17.05	299.31	2.61	-14.44
CCC1=NC(S(=O)(=O)CC2=CC=CC=C2OC)=N[N-]1	REAL250005015458	1	33	-1.0	-50.54	295.92	2.47	-48.07
CCC1=NC(S(=O)(=O)CC2=CC=CC(C)=C2)=NN1	REAL250005015459	0	33	0.0	-15.59	292.54	3.90	-11.69
CCC1=NC(S(=O)(=O)CC2=CC=CC(C)=C2)=N[N-]1	REAL250005015459	1	32	-1.0	-46.88	289.15	3.76	-43.12
CCC1=NC(S(=O)(=O)CC(=O)N2CCCC2)=NN1	REAL250005015460	0	34	0.0	-22.39	294.74	1.02	-21.37
CCC1=NC(S(=O)(=O)CC(=O)N2CCCC2)=N[N-]1	REAL250005015460	1	33	-1.0	-50.92	291.35	0.88	-50.04
CCC1=NC(S(=O)(=O)CC2=C(C)ON=C2C)=NN1	REAL250005015461	0	32	0.0	-17.20	288.86	2.08	-15.12
CCC1=NC(S(=O)(=O)CC2=C(C)ON=C2C)=N[N-]1	REAL250005015461	1	31	-1.0	-44.45	284.39	1.88	-42.57
CCC1=NC(S(=O)(=O)C(C)C(=O)N(CC)CC)=NN1	REAL250005015462	0	39	0.0	-20.83	321.60	2.09	-18.74
CCC1=NC(S(=O)(=O)C(C)C(=O)N(CC)CC)=N[N-]1	REAL250005015462	1	38	-1.0	-50.19	318.14	1.97	-48.22
CCC1=NC(S(=O)(=O)CC2=CC=CC(C(N)=O)=C2)=NN1	REAL250005015463	0	34	0.0	-23.38	305.68	0.00	-23.38
CCC1=NC(S(=O)(=O)CC2=CC=CC(C(N)=O)=C2)=N[N-]1	REAL250005015463	1	33	-1.0	-56.01	302.30	-0.14	-56.15
CCC1=NC(S(=O)(=O)C(C)C(=O)N(C)C)=NN1	REAL250005015464	0	33	0.0	-21.20	282.00	0.53	-20.67
CCC1=NC(S(=O)(=O)C(C)C(=O)N(C)C)=N[N-]1	REAL250005015464	1	32	-1.0	-50.33	279.04	0.41	-49.92
CCC1=NC(S(=O)(=O)CC2=NOC(C)=N2)=NN1	REAL250005015465	0	28	0.0	-18.89	262.71	-1.33	-20.22
CCC1=NC(S(=O)(=O)CC2=NOC(C)=N2)=N[N-]1	REAL250005015465	1	27	-1.0	-48.88	259.32	-1.46	-50.34
CCNC(=O)CCS(=O)(=O)C1=NNC(CC)=N1	REAL250005015466	0	33	0.0	-18.00	292.36	-0.60	-18.60
CCNC(=O)CCS(=O)(=O)C1=N[N-]C(CC)=N1	REAL250005015466	1	32	-1.0	-49.82	288.93	-0.74	-50.56
CCC1=NC(S(=O)(=O)CCCC(=O)N(C)C)=NN1	REAL250005015467	0	36	0.0	-23.31	310.14	1.28	-22.03
CCC1=NC(S(=O)(=O)CCCC(=O)N(C)C)=N[N-]1	REAL250005015467	1	35	-1.0	-52.24	307.37	1.15	-51.09
CCC1=NC(S(=O)(=O)CCOC2=CC=CC=C2)=NN1	REAL250005015468	0	34	0.0	-14.84	301.14	2.81	-12.03
CCC1=NC(S(=O)(=O)CCOC2=CC=CC=C2)=N[N-]1	REAL250005015468	1	33	-1.0	-44.48	297.72	2.68	-41.80
CCC1=NC(S(=O)(=O)CC2=NC(C3CC3)=NO2)=NN1	REAL250005015469	0	32	0.0	-17.86	294.10	0.33	-17.53
CCC1=NC(S(=O)(=O)CC2=NC(C3CC3)=NO2)=N[N-]1	REAL250005015469	1	31	-1.0	-44.23	290.70	0.19	-44.04
CCC1=NC(S(=O)(=O)C(C)C(=O)NC2CC2)=NN1	REAL250005015470	0	34	0.0	-20.50	298.83	0.39	-20.11
CCC1=NC(S(=O)(=O)C(C)C(=O)NC2CC2)=N[N-]1	REAL250005015470	1	33	-1.0	-49.35	295.41	0.26	-49.09
CCC1=NC(S(=O)(=O)CC2=NOC(C)=C2)=NN1	REAL250005015471	0	29	0.0	-18.21	268.06	1.34	-16.87
CCC1=NC(S(=O)(=O)CC2=NOC(C)=C2)=N[N-]1	REAL250005015471	1	28	-1.0	-48.50	264.67	1.20	-47.30
CCC1=NC(S(=O)(=O)CC2=NC(C)=NO2)=NN1	REAL250005015472	0	28	0.0	-17.69	262.71	-1.18	-18.87
CCC1=NC(S(=O)(=O)CC2=NC(C)=NO2)=N[N-]1	REAL250005015472	1	27	-1.0	-43.81	259.32	-1.32	-45.13
CCCCCNC(=O)CS(=O)(=O)C1=NNC(CC)=N1	REAL250005015473	0	39	0.0	-21.89	335.15	0.91	-20.98
CCCCCNC(=O)CS(=O)(=O)C1=N[N-]C(CC)=N1	REAL250005015473	1	38	-1.0	-49.78	331.76	0.78	-49.00
CCCCC1=NOC(CS(=O)(=O)C2=NNC(CC)=N2)=N1	REAL250005015474	0	37	0.0	-17.27	327.19	0.98	-16.29
CCCCC1=NOC(CS(=O)(=O)C2=N[N-]C(CC)=N2)=N1	REAL250005015474	1	36	-1.0	-43.53	323.80	0.84	-42.69
CCC1=NC(S(=O)(=O)CC2=NC(C(C)C)=NO2)=NN1	REAL250005015475	0	34	0.0	-17.31	305.01	-0.12	-17.43
CCC1=NC(S(=O)(=O)CC2=NC(C(C)C)=NO2)=N[N-]1	REAL250005015475	1	33	-1.0	-43.70	301.62	-0.25	-43.95
CCC1=NC(S(=O)(=O)CC(=O)NCCCOC)=NN1	REAL250005015476	0	37	0.0	-22.47	325.83	-1.58	-24.05
CCC1=NC(S(=O)(=O)CC(=O)NCCCOC)=N[N-]1	REAL250005015476	1	36	-1.0	-50.37	322.43	-1.71	-52.08
CCC1=NC(S(=O)(=O)CC(=O)NC(C)CC)=NN1	REAL250005015477	0	36	0.0	-22.02	311.91	0.36	-21.66
CCC1=NC(S(=O)(=O)CC(=O)NC(C)CC)=N[N-]1	REAL250005015477	1	35	-1.0	-50.48	308.52	0.23	-50.25
CCC1=NC(S(=O)(=O)CC(=O)N(CC)CC)=NN1	REAL250005015478	0	36	0.0	-21.95	308.72	1.66	-20.29
CCC1=NC(S(=O)(=O)CC(=O)N(CC)CC)=N[N-]1	REAL250005015478	1	35	-1.0	-50.65	305.32	1.53	-49.12
CCC1=NOC(CS(=O)(=O)C2=NNC(CC)=N2)=N1	REAL250005015479	0	31	0.0	-17.40	284.19	-0.58	-17.98
CCC1=NOC(CS(=O)(=O)C2=N[N-]C(CC)=N2)=N1	REAL250005015479	1	30	-1.0	-43.58	280.80	-0.71	-44.29
CCCC1=NOC(CS(=O)(=O)C2=NNC(CC)=N2)=N1	REAL250005015480	0	34	0.0	-17.12	305.69	0.19	-16.93
CCCC1=NOC(CS(=O)(=O)C2=N[N-]C(CC)=N2)=N1	REAL250005015480	1	33	-1.0	-43.47	302.30	0.06	-43.41
CCC1=NC(S(=O)(=O)CC(=O)NCC2CC2)=NN1	REAL250005015481	0	34	0.0	-21.77	302.19	0.17	-21.60
CCC1=NC(S(=O)(=O)CC(=O)NCC2CC2)=N[N-]1	REAL250005015481	1	33	-1.0	-49.71	298.80	0.02	-49.69
CCC1=NC(S(=O)(=O)C(C)C2=NC(C)=NO2)=NN1	REAL250005015482	0	31	0.0	-15.73	281.48	-0.71	-16.44
CCC1=NC(S(=O)(=O)C(C)C2=NC(C)=NO2)=N[N-]1	REAL250005015482	1	30	-1.0	-42.25	277.54	-0.91	-43.16
CCC1=NC(S(=O)(=O)CC(=O)NC2CC2)=NN1	REAL250005015483	0	31	0.0	-22.04	280.77	-0.53	-22.57
CCC1=NC(S(=O)(=O)CC(=O)NC2CC2)=N[N-]1	REAL250005015483	1	30	-1.0	-50.19	277.37	-0.67	-50.86
CCC1=NC(S(=O)(=O)CC2=CC(C)=CC=C2OC)=NN1	REAL250005015484	0	37	0.0	-16.88	320.71	3.27	-13.61
CCC1=NC(S(=O)(=O)CC2=CC(C)=CC=C2OC)=N[N-]1	REAL250005015484	1	36	-1.0	-50.51	317.33	3.13	-47.38
CCC1=NC(S(=O)(=O)CC2=CC=C(Cl)S2)=NN1	REAL250005015485	0	27	0.0	-14.92	278.40	2.94	-11.98
CCC1=NC(S(=O)(=O)CC2=CC=C(Cl)S2)=N[N-]1	REAL250005015485	1	26	-1.0	-43.43	275.01	2.79	-40.64
CCCNC(=O)C(C)S(=O)(=O)C1=NNC(CC)=N1	REAL250005015486	0	36	0.0	-20.80	310.87	-0.02	-20.82
CCCNC(=O)C(C)S(=O)(=O)C1=N[N-]C(CC)=N1	REAL250005015486	1	35	-1.0	-49.47	306.78	0.15	-49.32
CCC1=NC(S(=O)(=O)CC(=O)NC2CCCC2)=NN1	REAL250005015487	0	37	0.0	-21.92	314.67	0.78	-21.14
CCC1=NC(S(=O)(=O)CC(=O)NC2CCCC2)=N[N-]1	REAL250005015487	1	36	-1.0	-50.24	311.27	0.63	-49.61
CCC1=NC(S(=O)(=O)CC2=CC=C(C(N)=O)C=C2)=NN1	REAL250005015488	0	34	0.0	-21.67	305.68	0.01	-21.66
CCC1=NC(S(=O)(=O)CC2=CC=C(C(N)=O)C=C2)=N[N-]1	REAL250005015488	1	33	-1.0	-49.87	302.29	-0.13	-50.00
CCC1=NC(S(=O)(=O)C(C)C(=O)NC(C)CC)=NN1	REAL250005015489	0	39	0.0	-20.92	330.63	0.99	-19.93
CCC1=NC(S(=O)(=O)C(C)C(=O)NC(C)CC)=N[N-]1	REAL250005015489	1	38	-1.0	-50.03	327.21	0.87	-49.16
CCCCNC(=O)C(C)S(=O)(=O)C1=NNC(CC)=N1	REAL250005015490	0	39	0.0	-20.65	332.37	0.75	-19.90
CCCCNC(=O)C(C)S(=O)(=O)C1=N[N-]C(CC)=N1	REAL250005015490	1	38	-1.0	-49.24	328.28	0.92	-48.32
CCC1=NC(S(=O)(=O)CCCC2=CC=CC=C2)=NN1	REAL250005015491	0	36	0.0	-16.12	314.16	4.79	-11.33
CCC1=NC(S(=O)(=O)CCCC2=CC=CC=C2)=N[N-]1	REAL250005015491	1	35	-1.0	-45.91	310.74	4.66	-41.25
CCC1=NC(S(=O)(=O)CC2=CC=C(C#N)C=C2)=NN1	REAL250005015492	0	31	0.0	-18.14	291.99	3.62	-14.52
CCC1=NC(S(=O)(=O)CC2=CC=C(C#N)C=C2)=N[N-]1	REAL250005015492	1	30	-1.0	-45.54	288.60	3.48	-42.06
CCC1=NC(S(=O)(=O)CC2=CC=C(C)C=C2)=NN1	REAL250005015493	0	33	0.0	-15.56	292.54	3.91	-11.65
CCC1=NC(S(=O)(=O)CC2=CC=C(C)C=C2)=N[N-]1	REAL250005015493	1	32	-1.0	-46.74	289.15	3.77	-42.97
CCC1=NC(S(=O)(=O)CC(=O)NC(C)C)=NN1	REAL250005015494	0	33	0.0	-22.20	291.28	-0.60	-22.80
CCC1=NC(S(=O)(=O)CC(=O)NC(C)C)=N[N-]1	REAL250005015494	1	32	-1.0	-50.55	287.89	-0.74	-51.29
CCC1=NC(S(=O)(=O)CC(=O)NC2=CC=CC=C2)=NN1	REAL250005015495	0	34	0.0	-23.42	304.74	1.50	-21.92
CCC1=NC(S(=O)(=O)CC(=O)NC2=CC=CC=C2)=N[N-]1	REAL250005015495	1	33	-1.0	-51.46	301.09	1.35	-50.11
CCC1=NC(S(=O)(=O)CC2=CC=CC=C2F)=NN1	REAL250005015496	0	30	0.0	-16.87	276.44	3.26	-13.61
CCC1=NC(S(=O)(=O)CC2=CC=CC=C2F)=N[N-]1	REAL250005015496	1	29	-1.0	-49.09	273.05	3.12	-45.97
CCC1=NC(S(=O)(=O)CC2=CC=C(OC)C(F)=C2)=NN1	REAL250005015497	0	34	0.0	-18.75	306.87	2.60	-16.15
CCC1=NC(S(=O)(=O)CC2=CC=C(OC)C(F)=C2)=N[N-]1	REAL250005015497	1	33	-1.0	-47.20	303.47	2.46	-44.74
CCC1=NC(S(=O)(=O)CC2=CC=C(F)C=C2)=NN1	REAL250005015498	0	30	0.0	-15.85	277.55	3.29	-12.56
CCC1=NC(S(=O)(=O)CC2=CC=C(F)C=C2)=N[N-]1	REAL250005015498	1	29	-1.0	-44.41	274.15	3.17	-41.24
CCC1=NC(S(=O)(=O)C(C)C2=CC=C(F)C=C2)=NN1	REAL250005015499	0	33	0.0	-14.47	290.85	3.71	-10.76
CCC1=NC(S(=O)(=O)C(C)C2=CC=C(F)C=C2)=N[N-]1	REAL250005015499	1	32	-1.0	-43.91	287.43	3.58	-40.33
CCC1=NC(S(=O)(=O)CC2=CC(F)=CC=C2OC)=NN1	REAL250005015500	0	34	0.0	-16.81	305.71	2.66	-14.15
CCC1=NC(S(=O)(=O)CC2=CC(F)=CC=C2OC)=N[N-]1	REAL250005015500	1	33	-1.0	-48.79	302.32	2.52	-46.27
CCCCN1N=NN=C1CS(=O)(=O)C1=NNC(CC)=N1	REAL250005015501	0	37	0.0	-19.49	324.91	1.65	-17.84
CCCCN1N=NN=C1CS(=O)(=O)C1=N[N-]C(CC)=N1	REAL250005015501	1	36	-1.0	-43.49	322.09	1.46	-42.03
CCCN1N=NN=C1CS(=O)(=O)C1=NNC(CC)=N1	REAL250005015502	0	34	0.0	-19.55	303.41	0.87	-18.68
CCCN1N=NN=C1CS(=O)(=O)C1=N[N-]C(CC)=N1	REAL250005015502	1	33	-1.0	-43.60	300.59	0.69	-42.91
CCC1=NC(S(=O)(=O)CC2=CSC(CC)=N2)=NN1	REAL250005015503	0	32	0.0	-17.29	299.20	1.67	-15.62
CCC1=NC(S(=O)(=O)CC2=CSC(CC)=N2)=N[N-]1	REAL250005015503	1	31	-1.0	-48.22	295.82	1.53	-46.69
CCC1=NC(S(=O)(=O)CC2=NC(C(C)(C)C)=NO2)=NN1	REAL250005015504	0	37	0.0	-17.42	324.43	0.43	-16.99
CCC1=NC(S(=O)(=O)CC2=NC(C(C)(C)C)=NO2)=N[N-]1	REAL250005015504	1	36	-1.0	-43.97	321.04	0.29	-43.68
CCC1=NC(S(=O)(=O)C(C)C2=NC(C(C)C)=NO2)=NN1	REAL250005015505	0	37	0.0	-15.16	323.26	0.30	-14.86
CCC1=NC(S(=O)(=O)C(C)C2=NC(C(C)C)=NO2)=N[N-]1	REAL250005015505	1	36	-1.0	-42.07	319.85	0.16	-41.91
CCC1=NC(S(=O)(=O)CC2=NN=NN2C2CC2)=NN1	REAL250005015506	0	32	0.0	-21.41	292.15	0.82	-20.59
CCC1=NC(S(=O)(=O)CC2=NN=NN2C2CC2)=N[N-]1	REAL250005015506	1	31	-1.0	-45.78	288.76	0.68	-45.10
CCC1=NC(S(=O)(=O)CCCC(=O)NC)=NN1	REAL250005015507	0	33	0.0	-23.31	292.37	-0.68	-23.99
CCC1=NC(S(=O)(=O)CCCC(=O)NC)=N[N-]1	REAL250005015507	1	32	-1.0	-52.39	288.95	-0.82	-53.21
CCC1=NC(S(=O)(=O)C(C)C2=CC=CC=C2F)=NN1	REAL250005015508	0	33	0.0	-14.13	290.49	3.81	-10.32
CCC1=NC(S(=O)(=O)C(C)C2=CC=CC=C2F)=N[N-]1	REAL250005015508	1	32	-1.0	-47.04	287.09	3.67	-43.37
CCCCOCCS(=O)(=O)C1=NNC(CC)=N1	REAL250005015509	0	36	0.0	-13.49	309.78	1.82	-11.67
CCCCOCCS(=O)(=O)C1=N[N-]C(CC)=N1	REAL250005015509	1	35	-1.0	-43.34	306.36	1.69	-41.65
CCC1=NC(S(=O)(=O)CC2=CSC(C)=N2)=NN1	REAL250005015510	0	29	0.0	-17.56	277.72	0.92	-16.64
CCC1=NC(S(=O)(=O)CC2=CSC(C)=N2)=N[N-]1	REAL250005015510	1	28	-1.0	-48.46	274.33	0.78	-47.68
CCC1=NC(S(=O)(=O)CC(=O)N2CCC2)=NN1	REAL250005015511	0	31	0.0	-23.64	278.38	0.22	-23.42
CCC1=NC(S(=O)(=O)CC(=O)N2CCC2)=N[N-]1	REAL250005015511	1	30	-1.0	-52.51	274.99	0.08	-52.43
CCC1=NC(S(=O)(=O)CCOCCC(C)C)=NN1	REAL250005015512	0	39	0.0	-13.37	327.35	2.33	-11.04
CCC1=NC(S(=O)(=O)CCOCCC(C)C)=N[N-]1	REAL250005015512	1	38	-1.0	-43.34	323.93	2.20	-41.14
CCC1=NC(S(=O)(=O)CC(=O)N(C)C2CC2)=NN1	REAL250005015513	0	34	0.0	-22.82	295.04	1.19	-21.63
CCC1=NC(S(=O)(=O)CC(=O)N(C)C2CC2)=N[N-]1	REAL250005015513	1	33	-1.0	-51.02	291.64	1.06	-49.96
CCC1=NC(S(=O)(=O)CCCN2CCCC2=O)=NN1	REAL250005015514	0	37	0.0	-22.17	318.82	2.07	-20.10
CCC1=NC(S(=O)(=O)CCCN2CCCC2=O)=N[N-]1	REAL250005015514	1	36	-1.0	-53.07	315.39	1.95	-51.12
CCC1=NC(S(=O)(=O)CC2=NOC(C3CC3)=N2)=NN1	REAL250005015515	0	32	0.0	-17.99	294.33	0.22	-17.77
CCC1=NC(S(=O)(=O)CC2=NOC(C3CC3)=N2)=N[N-]1	REAL250005015515	1	31	-1.0	-48.00	290.94	0.09	-47.91
CCCC1=NC(CS(=O)(=O)C2=NNC(CC)=N2)=NO1	REAL250005015516	0	34	0.0	-17.82	305.69	0.20	-17.62
CCCC1=NC(CS(=O)(=O)C2=N[N-]C(CC)=N2)=NO1	REAL250005015516	1	33	-1.0	-47.36	302.30	0.07	-47.29
CCC1=NC(S(=O)(=O)CC2=NOC(C(C)C)=N2)=NN1	REAL250005015517	0	34	0.0	-17.57	305.01	0.03	-17.54
CCC1=NC(S(=O)(=O)CC2=NOC(C(C)C)=N2)=N[N-]1	REAL250005015517	1	33	-1.0	-47.43	301.62	-0.11	-47.54
CCCCC1=NC(CS(=O)(=O)C2=NNC(CC)=N2)=NO1	REAL250005015518	0	37	0.0	-17.98	327.19	1.00	-16.98
CCCCC1=NC(CS(=O)(=O)C2=N[N-]C(CC)=N2)=NO1	REAL250005015518	1	36	-1.0	-47.34	323.80	0.85	-46.49
CCC1=NC(S(=O)(=O)CC2=NOC(CC)=N2)=NN1	REAL250005015519	0	31	0.0	-18.28	284.19	-0.56	-18.84
CCC1=NC(S(=O)(=O)CC2=NOC(CC)=N2)=N[N-]1	REAL250005015519	1	30	-1.0	-47.97	280.80	-0.70	-48.67
CCCC1=CC=C(CS(=O)(=O)C2=NNC(CC)=N2)C=C1	REAL250005015520	0	39	0.0	-15.23	335.52	5.46	-9.77
CCCC1=CC=C(CS(=O)(=O)C2=N[N-]C(CC)=N2)C=C1	REAL250005015520	1	38	-1.0	-46.19	332.13	5.32	-40.87
CCC1=NC(S(=O)(=O)CCN2C=CC=N2)=NN1	REAL250005015521	0	30	0.0	-16.97	273.66	1.20	-15.77
CCC1=NC(S(=O)(=O)CCN2C=CC=N2)=N[N-]1	REAL250005015521	1	29	-1.0	-47.39	270.23	1.07	-46.32
CCC1=NC(S(=O)(=O)CCC2=CC=CC=C2Cl)=NN1	REAL250005015522	0	33	0.0	-14.99	305.24	4.38	-10.61
CCC1=NC(S(=O)(=O)CCC2=CC=CC=C2Cl)=N[N-]1	REAL250005015522	1	32	-1.0	-46.18	301.87	4.26	-41.92
CCC1=NC(S(=O)(=O)CC(=O)N(C)CC)=NN1	REAL250005015523	0	33	0.0	-22.73	288.75	0.75	-21.98
CCC1=NC(S(=O)(=O)CC(=O)N(C)CC)=N[N-]1	REAL250005015523	1	32	-1.0	-51.11	285.36	0.61	-50.50
CCC1=NC(S(=O)(=O)C(C)C2=NN=C(C)O2)=NN1	REAL250005015524	0	31	0.0	-19.55	281.87	-3.33	-22.88
CCC1=NC(S(=O)(=O)C(C)C2=NN=C(C)O2)=N[N-]1	REAL250005015524	1	30	-1.0	-47.41	278.47	-3.46	-50.87
CCC1=NC(S(=O)(=O)CC2=CC=CC=N2)=NN1	REAL250005015525	0	29	0.0	-18.00	266.12	1.39	-16.61
CCC1=NC(S(=O)(=O)CC2=CC=CC=N2)=N[N-]1	REAL250005015525	1	28	-1.0	-50.09	262.73	1.25	-48.84
CCC1=NC(S(=O)(=O)CC2=CC=C(Cl)N=C2)=NN1	REAL250005015526	0	29	0.0	-17.76	282.85	1.87	-15.89
CCC1=NC(S(=O)(=O)CC2=CC=C(Cl)N=C2)=N[N-]1	REAL250005015526	1	28	-1.0	-44.73	279.46	1.74	-42.99
CCC1=NC(S(=O)(=O)CC2=NN=NN2C)=NN1	REAL250005015527	0	28	0.0	-21.97	260.40	-0.82	-22.79
CCC1=NC(S(=O)(=O)CC2=NN=NN2C)=N[N-]1	REAL250005015527	1	27	-1.0	-45.07	257.01	-0.96	-46.03
CCC1=NC(S(=O)(=O)CCCCC(N)=O)=NN1	REAL250005015528	0	33	0.0	-20.28	291.94	-1.39	-21.67
CCC1=NC(S(=O)(=O)CCCCC(N)=O)=N[N-]1	REAL250005015528	1	32	-1.0	-51.57	288.51	-1.52	-53.09
CCC1=NC(S(=O)(=O)CC2=C(C)C=C(C)C=C2C)=NN1	REAL250005015529	0	39	0.0	-14.76	322.68	5.10	-9.66
CCC1=NC(S(=O)(=O)CC2=C(C)C=C(C)C=C2C)=N[N-]1	REAL250005015529	1	38	-1.0	-46.70	319.26	4.98	-41.72
CCC1=NC(S(=O)(=O)CCCS(N)(=O)=O)=NN1	REAL250005015530	0	31	0.0	-26.76	289.63	-4.02	-30.78
CCC1=NC(S(=O)(=O)CCCS(N)(=O)=O)=N[N-]1	REAL250005015530	1	30	-1.0	-54.86	286.06	-4.13	-58.99
CCC1=NC(S(=O)(=O)CCCS(C)(=O)=O)=NN1	REAL250005015531	0	32	0.0	-27.39	296.39	-1.46	-28.85
CCC1=NC(S(=O)(=O)CCCS(C)(=O)=O)=N[N-]1	REAL250005015531	1	31	-1.0	-56.27	292.97	-1.60	-57.87
CCC1=NC(S(=O)(=O)CC2=C(Cl)SN=N2)=NN1	REAL250005015532	0	25	0.0	-15.62	266.02	0.17	-15.45
CCC1=NC(S(=O)(=O)CC2=C(Cl)SN=N2)=N[N-]1	REAL250005015532	1	24	-1.0	-44.21	262.64	0.03	-44.18
CCC1=NC(S(=O)(=O)CCS(C)(=O)=O)=NN1	REAL250005015533	0	29	0.0	-23.17	274.90	-2.24	-25.41
CCC1=NC(S(=O)(=O)CCS(C)(=O)=O)=N[N-]1	REAL250005015533	1	28	-1.0	-54.85	271.47	-2.38	-57.23
CCC1=NC(S(=O)(=O)CC2=CC(C)=CC(C)=C2)=NN1	REAL250005015534	0	36	0.0	-15.57	313.95	4.56	-11.01
CCC1=NC(S(=O)(=O)CC2=CC(C)=CC(C)=C2)=N[N-]1	REAL250005015534	1	35	-1.0	-47.01	310.56	4.42	-42.59
CCC1=NC(S(=O)(=O)CCCCC(=O)N(C)C)=NN1	REAL250005015535	0	39	0.0	-20.36	331.64	2.06	-18.30
CCC1=NC(S(=O)(=O)CCCCC(=O)N(C)C)=N[N-]1	REAL250005015535	1	38	-1.0	-51.67	328.21	1.92	-49.75
CCC1=NC(S(=O)(=O)CC2=NC=C(Cl)N2C)=NN1	REAL250005015536	0	30	0.0	-17.35	286.70	1.96	-15.39
CCC1=NC(S(=O)(=O)CC2=NC=C(Cl)N2C)=N[N-]1	REAL250005015536	1	29	-1.0	-45.72	283.31	1.82	-43.90
CCC1=NC(S(=O)(=O)CC2=CC=CC(C#N)=C2)=NN1	REAL250005015537	0	31	0.0	-18.92	291.99	3.61	-15.31
CCC1=NC(S(=O)(=O)CC2=CC=CC(C#N)=C2)=N[N-]1	REAL250005015537	1	30	-1.0	-48.04	288.62	3.47	-44.57
CCC1=NC(S(=O)(=O)CC(=O)NCC2CCC2)=NN1	REAL250005015538	0	37	0.0	-21.73	318.89	0.65	-21.08
CCC1=NC(S(=O)(=O)CC(=O)NCC2CCC2)=N[N-]1	REAL250005015538	1	36	-1.0	-49.71	315.50	0.52	-49.19
CCCCNC(=O)CCS(=O)(=O)C1=NNC(CC)=N1	REAL250005015539	0	39	0.0	-17.80	335.35	0.93	-16.87
CCCCNC(=O)CCS(=O)(=O)C1=N[N-]C(CC)=N1	REAL250005015539	1	38	-1.0	-49.49	331.93	0.80	-48.69
CCC1=NC(S(=O)(=O)C(C)C2=NN=C(CC)O2)=NN1	REAL250005015540	0	34	0.0	-18.65	302.64	-2.57	-21.22
CCC1=NC(S(=O)(=O)C(C)C2=NN=C(CC)O2)=N[N-]1	REAL250005015540	1	33	-1.0	-46.49	299.21	-2.71	-49.20
CCC1=NC(S(=O)(=O)CC2=NOC3=C2CCCC3)=NN1	REAL250005015541	0	36	0.0	-17.80	309.49	3.23	-14.57
CCC1=NC(S(=O)(=O)CC2=NOC3=C2CCCC3)=N[N-]1	REAL250005015541	1	35	-1.0	-48.98	306.12	3.10	-45.88
CCC1=NC(S(=O)(=O)C(CC)C2=CC=CC=C2)=NN1	REAL250005015542	0	36	0.0	-14.25	304.78	4.37	-9.88
CCC1=NC(S(=O)(=O)C(CC)C2=CC=CC=C2)=N[N-]1	REAL250005015542	1	35	-1.0	-46.98	302.14	4.20	-42.78
CCC1=NC(S(=O)(=O)CC2=CC=C3CCCC3=C2)=NN1	REAL250005015543	0	37	0.0	-15.82	316.65	5.15	-10.67
CCC1=NC(S(=O)(=O)CC2=CC=C3CCCC3=C2)=N[N-]1	REAL250005015543	1	36	-1.0	-47.25	313.26	5.01	-42.24
CCC1=NC(S(=O)(=O)CC2=NN(C(C)C)C=C2)=NN1	REAL250005015544	0	36	0.0	-19.31	314.22	2.29	-17.02
CCC1=NC(S(=O)(=O)CC2=NN(C(C)C)C=C2)=N[N-]1	REAL250005015544	1	35	-1.0	-51.15	310.84	2.16	-48.99
CCC1=NC(S(=O)(=O)CC2=C(C)C=CC=C2C)=NN1	REAL250005015545	0	36	0.0	-14.73	301.28	4.45	-10.28
CCC1=NC(S(=O)(=O)CC2=C(C)C=CC=C2C)=N[N-]1	REAL250005015545	1	35	-1.0	-46.59	297.71	4.33	-42.26
CCC1=NC(S(=O)(=O)C(C)C2=CC=CC=C2)=NN1	REAL250005015546	0	33	0.0	-14.69	285.16	3.67	-11.02
CCC1=NC(S(=O)(=O)C(C)C2=CC=CC=C2)=N[N-]1	REAL250005015546	1	32	-1.0	-46.53	281.76	3.54	-42.99
CCC1=NC(S(=O)(=O)CCC2=CC=C(C)C=C2)=NN1	REAL250005015547	0	36	0.0	-14.71	314.08	4.69	-10.02
CCC1=NC(S(=O)(=O)CCC2=CC=C(C)C=C2)=N[N-]1	REAL250005015547	1	35	-1.0	-45.37	310.65	4.55	-40.82
CCC1=NC(S(=O)(=O)C(CC)C2=CC=C(F)C=C2)=NN1	REAL250005015548	0	36	0.0	-14.25	311.66	4.40	-9.85
CCC1=NC(S(=O)(=O)C(CC)C2=CC=C(F)C=C2)=N[N-]1	REAL250005015548	1	35	-1.0	-44.17	308.58	4.27	-39.90
CCC1=NOC(C(C)S(=O)(=O)C2=NNC(CC)=N2)=N1	REAL250005015549	0	34	0.0	-15.50	302.97	-0.10	-15.60
CCC1=NOC(C(C)S(=O)(=O)C2=N[N-]C(CC)=N2)=N1	REAL250005015549	1	33	-1.0	-42.00	299.04	-0.30	-42.30
CCC1=NC(S(=O)(=O)CCN2CCCC2=O)=NN1	REAL250005015550	0	34	0.0	-20.58	297.32	1.28	-19.30
CCC1=NC(S(=O)(=O)CCN2CCCC2=O)=N[N-]1	REAL250005015550	1	33	-1.0	-51.34	293.90	1.16	-50.18
CCC1=NC(S(=O)(=O)CC2=CC=C(F)C(F)=C2)=NN1	REAL250005015551	0	30	0.0	-17.36	283.84	3.35	-14.01
CCC1=NC(S(=O)(=O)CC2=CC=C(F)C(F)=C2)=N[N-]1	REAL250005015551	1	29	-1.0	-44.19	280.45	3.21	-40.98
CCC1=NC(S(=O)(=O)CC2=CC=CC(Cl)=N2)=NN1	REAL250005015552	0	29	0.0	-18.96	283.00	1.81	-17.15
CCC1=NC(S(=O)(=O)CC2=CC=CC(Cl)=N2)=N[N-]1	REAL250005015552	1	28	-1.0	-49.14	279.61	1.68	-47.46
CCC1=NC(S(=O)(=O)CC2=NN=C(C3CC3)O2)=NN1	REAL250005015553	0	32	0.0	-19.46	294.64	-2.21	-21.67
CCC1=NC(S(=O)(=O)CC2=NN=C(C3CC3)O2)=N[N-]1	REAL250005015553	1	31	-1.0	-47.06	291.25	-2.34	-49.40
CCC1=CN=C(CS(=O)(=O)C2=NNC(CC)=N2)O1	REAL250005015554	0	32	0.0	-18.18	290.03	-0.46	-18.64
CCC1=CN=C(CS(=O)(=O)C2=N[N-]C(CC)=N2)O1	REAL250005015554	1	31	-1.0	-47.73	286.64	-0.60	-48.33
CCC1=NC(S(=O)(=O)CCC(C)(C)C#N)=NN1	REAL250005015555	0	33	0.0	-19.67	287.28	2.30	-17.37
CCC1=NC(S(=O)(=O)CCC(C)(C)C#N)=N[N-]1	REAL250005015555	1	32	-1.0	-46.09	283.85	2.17	-43.92
CCC1=NC(S(=O)(=O)CCC(C)(C)CC)=NN1	REAL250005015556	0	38	0.0	-13.74	302.21	3.19	-10.55
CCC1=NC(S(=O)(=O)CCC(C)(C)CC)=N[N-]1	REAL250005015556	1	37	-1.0	-44.54	298.79	3.06	-41.48
CCC1=NC(S(=O)(=O)CC2=C(C)N=C(C)S2)=NN1	REAL250005015557	0	32	0.0	-16.35	296.61	1.67	-14.68
CCC1=NC(S(=O)(=O)CC2=C(C)N=C(C)S2)=N[N-]1	REAL250005015557	1	31	-1.0	-45.65	293.23	1.53	-44.12
CCC1=NC(S(=O)(=O)C(C)C2=CC=CC(C)=C2)=NN1	REAL250005015558	0	36	0.0	-14.35	305.85	4.31	-10.04
CCC1=NC(S(=O)(=O)C(C)C2=CC=CC(C)=C2)=N[N-]1	REAL250005015558	1	35	-1.0	-46.34	302.42	4.17	-42.17
CCC1=NC(S(=O)(=O)CC2=NC=C(C)O2)=NN1	REAL250005015559	0	29	0.0	-18.72	268.55	-1.25	-19.97
CCC1=NC(S(=O)(=O)CC2=NC=C(C)O2)=N[N-]1	REAL250005015559	1	28	-1.0	-48.25	265.16	-1.38	-49.63
CCC1=NC(S(=O)(=O)CC2=NC=NN2C)=NN1	REAL250005015560	0	29	0.0	-18.88	266.03	1.47	-17.41
CCC1=NC(S(=O)(=O)CC2=NC=NN2C)=N[N-]1	REAL250005015560	1	28	-1.0	-45.59	262.60	1.33	-44.26
CCC1=NC(S(=O)(=O)CCCC2CCCC2)=NN1	REAL250005015561	0	39	0.0	-14.20	318.46	4.38	-9.82
CCC1=NC(S(=O)(=O)CCCC2CCCC2)=N[N-]1	REAL250005015561	1	38	-1.0	-44.53	315.04	4.25	-40.28
CCC1=NC(S(=O)(=O)CCC2CCCCC2)=NN1	REAL250005015562	0	39	0.0	-13.94	313.45	4.18	-9.76
CCC1=NC(S(=O)(=O)CCC2CCCCC2)=N[N-]1	REAL250005015562	1	38	-1.0	-44.53	310.02	4.04	-40.49
CCC1=NC(S(=O)(=O)CCCC(C)(C)C#N)=NN1	REAL250005015563	0	36	0.0	-18.69	308.75	3.07	-15.62
CCC1=NC(S(=O)(=O)CCCC(C)(C)C#N)=N[N-]1	REAL250005015563	1	35	-1.0	-47.33	305.35	2.94	-44.39
CCC1=NC(S(=O)(=O)CCOCCOC)=NN1	REAL250005015564	0	34	0.0	-15.61	300.41	-0.50	-16.11
CCC1=NC(S(=O)(=O)CCOCCOC)=N[N-]1	REAL250005015564	1	33	-1.0	-45.97	296.99	-0.63	-46.60
CCC1=NC(S(=O)(=O)C(C)C(=O)N(C)C(C)C)=NN1	REAL250005015565	0	39	0.0	-21.43	320.38	1.72	-19.71
CCC1=NC(S(=O)(=O)C(C)C(=O)N(C)C(C)C)=N[N-]1	REAL250005015565	1	38	-1.0	-50.55	316.56	1.89	-48.66
CCC1=NC(S(=O)(=O)CCCCCCO)=NN1	REAL250005015566	0	36	0.0	-16.48	308.67	0.00	-16.48
CCC1=NC(S(=O)(=O)CCCCCCO)=N[N-]1	REAL250005015566	1	35	-1.0	-46.85	305.25	-0.14	-46.99
CCC1=NC(S(=O)(=O)CC2CCCCO2)=NN1	REAL250005015567	0	34	0.0	-16.20	285.34	1.54	-14.66
CCC1=NC(S(=O)(=O)CC2CCCCO2)=N[N-]1	REAL250005015567	1	33	-1.0	-47.60	281.93	1.41	-46.19
CCC1=NC(S(=O)(=O)CC2=CN=CN2C)=NN1	REAL250005015568	0	30	0.0	-19.32	271.08	2.34	-16.98
CCC1=NC(S(=O)(=O)CCC2=C(C)N=CS2)=NN1	REAL250005015569	0	32	0.0	-15.92	296.65	1.75	-14.17
CCC1=NC(S(=O)(=O)CCC2=C(C)N=CS2)=N[N-]1	REAL250005015569	1	31	-1.0	-45.33	293.21	1.62	-43.71
CCC1=NC(S(=O)(=O)CC2=CC=C(F)C=C2F)=NN1	REAL250005015570	0	30	0.0	-16.10	282.86	3.33	-12.77
CCC1=NC(S(=O)(=O)CC2=CC=C(F)C=C2F)=N[N-]1	REAL250005015570	1	29	-1.0	-45.98	279.47	3.19	-42.79
CCC1=NC(S(=O)(=O)CC2CC3=CC=CC=C3O2)=NN1	REAL250005015571	0	35	0.0	-19.46	305.99	3.29	-16.17
CCC1=NC(S(=O)(=O)CC2CC3=CC=CC=C3O2)=N[N-]1	REAL250005015571	1	34	-1.0	-49.83	302.56	3.15	-46.68
CCC1=NC(S(=O)(=O)CC2=NC(C)=CS2)=NN1	REAL250005015572	0	29	0.0	-16.80	277.72	0.93	-15.87
CCC1=NC(S(=O)(=O)CC2=NC(C)=CS2)=N[N-]1	REAL250005015572	1	28	-1.0	-46.95	274.33	0.79	-46.16
CCC1=NC(S(=O)(=O)CC2=NC(C)=C(C)S2)=NN1	REAL250005015573	0	32	0.0	-17.18	296.62	1.64	-15.54
CCC1=NC(S(=O)(=O)CC2=NC(C)=C(C)S2)=N[N-]1	REAL250005015573	1	31	-1.0	-47.85	293.22	1.50	-46.35
CCC1=NC(S(=O)(=O)CC2=CC=CC([N+](=O)[O-])=C2)=NN1	REAL250005015574	0	32	0.0	-20.66	299.35	3.91	-16.75
CCC1=NC(S(=O)(=O)CC2=CC=CC([N+](=O)[O-])=C2)=N[N-]1	REAL250005015574	1	31	-1.0	-49.21	295.96	3.77	-45.44
CCC1=NC(S(=O)(=O)CCCCS(C)(=O)=O)=NN1	REAL250005015575	0	35	0.0	-24.99	317.89	-0.68	-25.67
CCC1=NC(S(=O)(=O)CCCCS(C)(=O)=O)=N[N-]1	REAL250005015575	1	34	-1.0	-55.96	314.47	-0.81	-56.77
CCC1=NC(S(=O)(=O)CC(C)CS(C)(=O)=O)=NN1	REAL250005015576	0	35	0.0	-26.40	306.54	-0.60	-27.00
CCC1=NC(S(=O)(=O)CC(C)CS(C)(=O)=O)=N[N-]1	REAL250005015576	1	34	-1.0	-55.32	303.12	-0.73	-56.05
CCC1=NC(S(=O)(=O)CC2=NC=C(C(C)C)O2)=NN1	REAL250005015577	0	35	0.0	-18.09	310.83	0.18	-17.91
CCC1=NC(S(=O)(=O)CC2=NC=C(C(C)C)O2)=N[N-]1	REAL250005015577	1	34	-1.0	-47.94	307.43	0.04	-47.90
CCC1=NC(S(=O)(=O)CC2=C(C)ON=C2CC)=NN1	REAL250005015578	0	35	0.0	-16.48	302.54	2.91	-13.57
CCC1=NC(S(=O)(=O)CC2=C(C)ON=C2CC)=N[N-]1	REAL250005015578	1	34	-1.0	-43.97	306.10	2.60	-41.37
CCC1=NC(S(=O)(=O)CC2=NN(C)C(C)=C2)=NN1	REAL250005015579	0	33	0.0	-19.95	293.50	1.37	-18.58
CCC1=NC(S(=O)(=O)CC2=NN(C)C(C)=C2)=N[N-]1	REAL250005015579	1	32	-1.0	-51.53	290.11	1.23	-50.30
CCC1=NC(S(=O)(=O)CC2=CC3=CC=CC=C3O2)=NN1	REAL250005015580	0	33	0.0	-18.75	299.02	3.73	-15.02
CCC1=NC(S(=O)(=O)CC2=CC3=CC=CC=C3O2)=N[N-]1	REAL250005015580	1	32	-1.0	-49.17	295.63	3.59	-45.58
CCC1=NC(S(=O)(=O)CCN2C=CC=N2)=NN1	REAL250005015581	0	30	0.0	-16.97	273.66	1.20	-15.77
CCC1=NC(S(=O)(=O)CCN2C=CC=N2)=N[N-]1	REAL250005015581	1	29	-1.0	-47.39	270.23	1.07	-46.32
CCC1=NC(S(=O)(=O)CC2=CN=C(Cl)S2)=NN1	REAL250005015582	0	26	0.0	-15.78	272.98	0.96	-14.82
CCC1=NC(S(=O)(=O)CC2=CN=C(Cl)S2)=N[N-]1	REAL250005015582	1	25	-1.0	-42.69	269.58	0.82	-41.87
CCC1=NC(S(=O)(=O)CCC2CC(C)CC(C)C2)=NN1	REAL250005015583	0	45	0.0	-13.89	348.08	5.14	-8.75
CCC1=NC(S(=O)(=O)CCC2CC(C)CC(C)C2)=N[N-]1	REAL250005015583	1	44	-1.0	-44.55	344.66	5.01	-39.54
CCC1=NC(S(=O)(=O)C(C)C2=CC=CC(Cl)=C2)=NN1	REAL250005015584	0	33	0.0	-13.61	301.17	4.16	-9.45
CCC1=NC(S(=O)(=O)C(C)C2=CC=CC(Cl)=C2)=N[N-]1	REAL250005015584	1	32	-1.0	-43.97	297.75	4.01	-39.96
CCC1=NC(S(=O)(=O)CC2CCOCC2)=NN1	REAL250005015585	0	34	0.0	-14.91	281.29	1.23	-13.68
CCC1=NC(S(=O)(=O)CC2CCOCC2)=N[N-]1	REAL250005015585	1	33	-1.0	-44.92	277.86	1.10	-43.82
CCC1=NC(S(=O)(=O)CC2=CC=NC(C#N)=C2)=NN1	REAL250005015586	0	30	0.0	-20.23	286.99	1.76	-18.47
CCC1=NC(S(=O)(=O)CC2=CC=NC(C#N)=C2)=N[N-]1	REAL250005015586	1	29	-1.0	-46.25	283.60	1.63	-44.62
CCCCCCCS(=O)(=O)C1=NNC(CC)=N1	REAL250005015587	0	38	0.0	-14.17	318.75	4.11	-10.06
CCCCCCCS(=O)(=O)C1=N[N-]C(CC)=N1	REAL250005015587	1	37	-1.0	-44.44	315.33	3.98	-40.46
CCC1=NC(S(=O)(=O)CC2=C(C)SC(C)=N2)=NN1	REAL250005015588	0	32	0.0	-17.26	296.61	1.62	-15.64
CCC1=NC(S(=O)(=O)CC2=C(C)SC(C)=N2)=N[N-]1	REAL250005015588	1	31	-1.0	-48.28	293.21	1.48	-46.80
CCC1=NC(S(=O)(=O)CC2=NOC(COC)=N2)=NN1	REAL250005015589	0	32	0.0	-19.80	296.37	-2.28	-22.08
CCC1=NC(S(=O)(=O)CC2=NOC(COC)=N2)=N[N-]1	REAL250005015589	1	31	-1.0	-49.59	292.98	-2.42	-52.01
CCC1=NC(S(=O)(=O)CC2=NN=C(C)S2)=NN1	REAL250005015590	0	28	0.0	-19.23	272.33	0.00	-19.23
CCC1=NC(S(=O)(=O)CC2=NN=C(C)S2)=N[N-]1	REAL250005015590	1	27	-1.0	-47.40	268.94	-0.14	-47.54
CCC1=NC(S(=O)(=O)CC2=CC=C(CF)C=C2)=NN1	REAL250005015591	0	33	0.0	-17.30	299.12	4.06	-13.24
CCC1=NC(S(=O)(=O)CC2=CC=C(CF)C=C2)=N[N-]1	REAL250005015591	1	32	-1.0	-46.78	295.73	3.92	-42.86
CCC1=NC(S(=O)(=O)CC2=NN=C(C)N2C)=NN1	REAL250005015592	0	32	0.0	-23.47	286.53	2.06	-21.41
CCC1=NC(S(=O)(=O)CC2=NN=C(C)N2C)=N[N-]1	REAL250005015592	1	31	-1.0	-50.63	283.13	1.92	-48.71
CCC1=NC(S(=O)(=O)CC2=NN=CN2C)=NN1	REAL250005015593	0	29	0.0	-22.81	265.59	2.30	-20.51
CCC1=NC(S(=O)(=O)CC2=NN=CN2C)=N[N-]1	REAL250005015593	1	28	-1.0	-51.21	262.21	2.16	-49.05
CCC1=NC(S(=O)(=O)CC2=CC=NN2C)=NN1	REAL250005015594	0	30	0.0	-17.62	271.04	0.86	-16.76
CCC1=NC(S(=O)(=O)CC2=CC=NN2C)=N[N-]1	REAL250005015594	1	29	-1.0	-45.08	268.15	0.64	-44.44
CCCN1C(C)=NN=C1CS(=O)(=O)C1=NNC(CC)=N1	REAL250005015595	0	38	0.0	-22.11	329.33	3.69	-18.42
CCCN1C(C)=NN=C1CS(=O)(=O)C1=N[N-]C(CC)=N1	REAL250005015595	1	37	-1.0	-49.91	325.94	3.55	-46.36
CCC1=NC(S(=O)(=O)CC2=NC=NN2CC(C)C)=NN1	REAL250005015596	0	38	0.0	-17.95	328.53	3.83	-14.12
CCC1=NC(S(=O)(=O)CC2=NC=NN2CC(C)C)=N[N-]1	REAL250005015596	1	37	-1.0	-44.54	326.34	3.67	-40.87
CCC1=NC(S(=O)(=O)CC2=NC=C(C)S2)=NN1	REAL250005015597	0	29	0.0	-16.76	277.84	1.14	-15.62
CCC1=NC(S(=O)(=O)CC2=NC=C(C)S2)=N[N-]1	REAL250005015597	1	28	-1.0	-47.13	274.45	1.00	-46.13
CCC1=NC(S(=O)(=O)CC2=C(C(C)C)OC=N2)=NN1	REAL250005015598	0	35	0.0	-18.22	308.24	-0.05	-18.27
CCC1=NC(S(=O)(=O)CC2=C(C(C)C)OC=N2)=N[N-]1	REAL250005015598	1	34	-1.0	-49.32	304.87	-0.18	-49.50
CCC1=NC(S(=O)(=O)CC2=CC=C(CO)C=C2)=NN1	REAL250005015599	0	34	0.0	-17.48	303.95	0.58	-16.90
CCC1=NC(S(=O)(=O)CC2=CC=C(CO)C=C2)=N[N-]1	REAL250005015599	1	33	-1.0	-48.17	300.56	0.43	-47.74
CCC1=NC(S(=O)(=O)C(C)C2=NC=C(C)O2)=NN1	REAL250005015600	0	32	0.0	-17.85	287.13	-0.69	-18.54
CCC1=NC(S(=O)(=O)C(C)C2=NC=C(C)O2)=N[N-]1	REAL250005015600	1	31	-1.0	-47.50	282.90	-0.77	-48.27
CCC1=NC(S(=O)(=O)CC2=NC=CC(C)=N2)=NN1	REAL250005015601	0	31	0.0	-19.41	282.79	1.03	-18.38
CCC1=NC(S(=O)(=O)CC2=NC=CC(C)=N2)=N[N-]1	REAL250005015601	1	30	-1.0	-51.84	279.40	0.89	-50.95
CCC1=NC(S(=O)(=O)CCC2=C(C)ON=C2C)=NN1	REAL250005015602	0	35	0.0	-17.33	309.95	2.78	-14.55
CCC1=NC(S(=O)(=O)CCC2=C(C)ON=C2C)=N[N-]1	REAL250005015602	1	34	-1.0	-45.62	307.65	2.70	-42.92
CCC1=NC(S(=O)(=O)CC2=CSC(C3CC3)=N2)=NN1	REAL250005015603	0	33	0.0	-17.59	307.61	2.43	-15.16
CCC1=NC(S(=O)(=O)CC2=CSC(C3CC3)=N2)=N[N-]1	REAL250005015603	1	32	-1.0	-49.32	304.22	2.29	-47.03
CCC1=NC(S(=O)(=O)CC2=CN(C)N=N2)=NN1	REAL250005015604	0	29	0.0	-23.07	267.95	-0.30	-23.37
CCC1=NC(S(=O)(=O)CC2=CN(C)N=N2)=N[N-]1	REAL250005015604	1	28	-1.0	-51.98	264.55	-0.44	-52.42
CCC1=NC(S(=O)(=O)CC2=NC=C(C3CC3)O2)=NN1	REAL250005015605	0	33	0.0	-18.27	300.16	0.36	-17.91
CCC1=NC(S(=O)(=O)CC2=NC=C(C3CC3)O2)=N[N-]1	REAL250005015605	1	32	-1.0	-48.10	296.77	0.21	-47.89
CCC1=NC(S(=O)(=O)CCCNC(C)=O)=NN1	REAL250005015606	0	33	0.0	-20.35	293.57	-0.67	-21.02
CCC1=NC(S(=O)(=O)CCCNC(C)=O)=N[N-]1	REAL250005015606	1	32	-1.0	-50.22	289.84	-0.79	-51.01
CCC1=NC(S(=O)(=O)CC2=NN=C(CC)S2)=NN1	REAL250005015607	0	31	0.0	-18.68	293.81	0.75	-17.93
CCC1=NC(S(=O)(=O)CC2=NN=C(CC)S2)=N[N-]1	REAL250005015607	1	30	-1.0	-47.49	290.42	0.62	-46.87
CCC1=NC(S(=O)(=O)CC2=NN=NN2CC2CC2)=NN1	REAL250005015608	0	35	0.0	-20.70	307.48	1.75	-18.95
CCC1=NC(S(=O)(=O)CC2=NN=NN2CC2CC2)=N[N-]1	REAL250005015608	1	34	-1.0	-43.50	310.19	1.54	-41.96
CCC1=NC(S(=O)(=O)CC2=NC(C3CC3)=CS2)=NN1	REAL250005015609	0	33	0.0	-16.92	306.77	2.41	-14.51
CCC1=NC(S(=O)(=O)CC2=NC(C3CC3)=CS2)=N[N-]1	REAL250005015609	1	32	-1.0	-47.14	303.38	2.27	-44.87
CCC1=NC(S(=O)(=O)CC2=CC=C(C)C(C)=C2)=NN1	REAL250005015610	0	36	0.0	-15.71	309.55	4.44	-11.27
CCC1=NC(S(=O)(=O)CC2=CC=C(C)C(C)=C2)=N[N-]1	REAL250005015610	1	35	-1.0	-47.20	306.16	4.30	-42.90
CCC1=NC(S(=O)(=O)C(C)C2=NN=NN2C2CC2)=NN1	REAL250005015611	0	35	0.0	-22.41	310.13	1.15	-21.26
CCC1=NC(S(=O)(=O)C(C)C2=NN=NN2C2CC2)=N[N-]1	REAL250005015611	1	34	-1.0	-47.50	306.70	1.02	-46.48
CCC1=NC(S(=O)(=O)CC2=CC(C)=CC=N2)=NN1	REAL250005015612	0	32	0.0	-17.68	287.63	2.05	-15.63
CCC1=NC(S(=O)(=O)CC2=CC(C)=CC=N2)=N[N-]1	REAL250005015612	1	31	-1.0	-49.79	284.24	1.91	-47.88
CCC1=NC(S(=O)(=O)C(C)C2=NN=NN2C)=NN1	REAL250005015613	0	31	0.0	-22.95	278.70	-0.46	-23.41
CCC1=NC(S(=O)(=O)C(C)C2=NN=NN2C)=N[N-]1	REAL250005015613	1	30	-1.0	-48.38	275.05	-0.63	-49.01
CCC1=NC(S(=O)(=O)CCC2CCCO2)=NN1	REAL250005015614	0	34	0.0	-15.02	289.24	1.34	-13.68
CCC1=NC(S(=O)(=O)CCC2CCCO2)=N[N-]1	REAL250005015614	1	33	-1.0	-47.01	285.82	1.22	-45.79
CCC1=NC(S(=O)(=O)CC2=CC=C(F)C=C2C)=NN1	REAL250005015615	0	33	0.0	-15.20	293.30	3.88	-11.32
CCC1=NC(S(=O)(=O)CC2=CC=C(F)C=C2C)=N[N-]1	REAL250005015615	1	32	-1.0	-44.09	288.49	3.80	-40.29
CCC1=NC(S(=O)(=O)CC2=NC=C(Cl)S2)=NN1	REAL250005015616	0	26	0.0	-15.10	272.99	0.96	-14.14
CCC1=NC(S(=O)(=O)CC2=NC=C(Cl)S2)=N[N-]1	REAL250005015616	1	25	-1.0	-43.20	269.59	0.82	-42.38
CCC1=NC(S(=O)(=O)CC2=CC=NN2C)=NN1	REAL250005015617	0	30	0.0	-17.62	271.04	0.86	-16.76
CCC1=NC(S(=O)(=O)CC2=CC=NN2C)=N[N-]1	REAL250005015617	1	29	-1.0	-45.08	268.15	0.64	-44.44
CCC1=NC(S(=O)(=O)CC2=CC=C(Cl)C=C2C)=NN1	REAL250005015618	0	33	0.0	-14.75	303.69	4.32	-10.43
CCC1=NC(S(=O)(=O)CC2=CC=C(Cl)C=C2C)=N[N-]1	REAL250005015618	1	32	-1.0	-43.95	298.82	4.24	-39.71
CCC1=NC(S(=O)(=O)CC2=CC=CC(OC)=N2)=NN1	REAL250005015619	0	33	0.0	-18.42	298.34	-0.13	-18.55
CCC1=NC(S(=O)(=O)CC2=CC=CC(OC)=N2)=N[N-]1	REAL250005015619	1	32	-1.0	-49.25	294.95	-0.27	-49.52
CCC1=NN=C(CS(=O)(=O)C2=NNC(CC)=N2)N1	REAL250005015620	0	32	0.0	-22.07	288.60	1.10	-20.97
CCC1=NC(S(=O)(=O)CC2=NC=NN2CCF)=NN1	REAL250005015621	0	32	0.0	-18.54	295.48	2.42	-16.12
CCC1=NC(S(=O)(=O)CC2=NC=NN2CCF)=N[N-]1	REAL250005015621	1	31	-1.0	-44.68	292.08	2.28	-42.40
CCC1=NC(S(=O)(=O)CCCC(C)(C)C)=NN1	REAL250005015622	0	38	0.0	-14.07	309.49	3.46	-10.61
CCC1=NC(S(=O)(=O)CCCC(C)(C)C)=N[N-]1	REAL250005015622	1	37	-1.0	-44.46	306.06	3.32	-41.14
CCC1=NC(S(=O)(=O)CC2=CC=C(OC)N=N2)=NN1	REAL250005015623	0	32	0.0	-20.06	293.32	-1.46	-21.52
CCC1=NC(S(=O)(=O)CC2=CC=C(OC)N=N2)=N[N-]1	REAL250005015623	1	31	-1.0	-48.38	289.93	-1.60	-49.98
CCC1=NC(S(=O)(=O)CC2=NC=NN2C(C)(C)C)=NN1	REAL250005015624	0	38	0.0	-18.28	312.62	3.32	-14.96
CCC1=NC(S(=O)(=O)CC2=NC=NN2C(C)(C)C)=N[N-]1	REAL250005015624	1	37	-1.0	-45.36	306.22	3.30	-42.06
CCC1=NC(S(=O)(=O)CC2=NN=C3CCCCN23)=NN1	REAL250005015625	0	36	0.0	-22.68	308.17	3.20	-19.48
CCC1=NC(S(=O)(=O)CC2=NN=C3CCCCN23)=N[N-]1	REAL250005015625	1	35	-1.0	-50.50	305.18	3.02	-47.48
CCC1=NC(S(=O)(=O)CC2=NC=NN2C(C)C)=NN1	REAL250005015626	0	35	0.0	-18.43	308.89	2.99	-15.44
CCC1=NC(S(=O)(=O)CC2=NC=NN2C(C)C)=N[N-]1	REAL250005015626	1	34	-1.0	-45.32	305.52	2.85	-42.47
CCC1=NC(S(=O)(=O)CC2=CC=C(C)C=C2Cl)=NN1	REAL250005015627	0	33	0.0	-15.32	306.03	4.35	-10.97
CCC1=NC(S(=O)(=O)CC2=CC=C(C)C=C2Cl)=N[N-]1	REAL250005015627	1	32	-1.0	-47.44	302.65	4.21	-43.23
CCC1=NC(S(=O)(=O)C2CCC3=CC=CC=C32)=NN1	REAL250005015628	0	34	0.0	-15.61	292.01	4.30	-11.31
CCC1=NC(S(=O)(=O)C2CCC3=CC=CC=C32)=N[N-]1	REAL250005015628	1	33	-1.0	-47.80	288.65	4.16	-43.64
CCC1=NC(S(=O)(=O)CC2=CC=C(F)C=N2)=NN1	REAL250005015629	0	29	0.0	-17.12	272.55	1.46	-15.66
CCC1=NC(S(=O)(=O)CC2=CC=C(F)C=N2)=N[N-]1	REAL250005015629	1	28	-1.0	-46.10	269.16	1.32	-44.78
CCC1=NC(S(=O)(=O)CCCCC(C)(C)C#N)=NN1	REAL250005015630	0	39	0.0	-20.84	330.28	3.85	-16.99
CCC1=NC(S(=O)(=O)CCCCC(C)(C)C#N)=N[N-]1	REAL250005015630	1	38	-1.0	-48.81	326.85	3.72	-45.09
CCC1=NC(S(=O)(=O)CC2=CN(C)N=C2)=NN1	REAL250005015631	0	30	0.0	-19.51	273.95	1.00	-18.51
CCC1=NC(S(=O)(=O)CC2=CN(C)N=C2)=N[N-]1	REAL250005015631	1	29	-1.0	-48.95	270.56	0.87	-48.08
CCC1=NC(S(=O)(=O)CC2=C(C3CC3)ON=C2)=NN1	REAL250005015632	0	33	0.0	-16.88	298.53	2.99	-13.89
CCC1=NC(S(=O)(=O)CC2=C(C3CC3)ON=C2)=N[N-]1	REAL250005015632	1	32	-1.0	-44.12	295.13	2.85	-41.27
CCC1=NC(S(=O)(=O)CCC(F)(F)F)=NN1	REAL250005015634	0	26	0.0	-14.19	250.89	1.38	-12.81
CCC1=NC(S(=O)(=O)CCC(F)(F)F)=N[N-]1	REAL250005015634	1	25	-1.0	-42.59	247.47	1.24	-41.35
C=CCNC(=O)CS(=O)(=O)C1=NNC(CC)=N1	REAL250005015635	0	31	0.0	-21.69	283.47	-0.85	-22.54
C=CCNC(=O)CS(=O)(=O)C1=N[N-]C(CC)=N1	REAL250005015635	1	30	-1.0	-49.75	280.07	-0.99	-50.74
CCC1=NC(S(=O)(=O)CC2=CC=CC=C2C#N)=NN1	REAL250005015636	0	31	0.0	-19.70	289.50	3.47	-16.23
CCC1=NC(S(=O)(=O)CC2=CC=CC=C2C#N)=N[N-]1	REAL250005015636	1	30	-1.0	-52.43	286.16	3.32	-49.11
CCC1=NC(S(=O)(=O)CC(=O)NC2=CC(C)=NO2)=NN1	REAL250005015637	0	33	0.0	-29.26	303.53	0.10	-29.16
CCCN1N=CN=C1CS(=O)(=O)C1=NNC(CC)=N1	REAL250005015638	0	35	0.0	-18.27	310.00	3.03	-15.24
CCCN1N=CN=C1CS(=O)(=O)C1=N[N-]C(CC)=N1	REAL250005015638	1	34	-1.0	-44.53	306.61	2.90	-41.63
CCCCCCCCS(=O)(=O)C1=NNC(CC)=N1	REAL250005015639	0	41	0.0	-14.15	340.25	4.89	-9.26
CCCCCCCCS(=O)(=O)C1=N[N-]C(CC)=N1	REAL250005015639	1	40	-1.0	-44.48	336.83	4.76	-39.72
CCCCCCCCCS(=O)(=O)C1=NNC(CC)=N1	REAL250005015640	0	44	0.0	-14.10	361.75	5.67	-8.43
CCCCCCCCCS(=O)(=O)C1=N[N-]C(CC)=N1	REAL250005015640	1	43	-1.0	-44.48	358.32	5.54	-38.94
CCC1=NC(S(=O)(=O)CC2=CC=CN=C2)=NN1	REAL250005015641	0	29	0.0	-17.43	265.97	1.45	-15.98
CCC1=NC(S(=O)(=O)CC2=CC=CN=C2)=N[N-]1	REAL250005015641	1	28	-1.0	-46.97	262.58	1.31	-45.66
CCC1=NC(S(=O)(=O)CC2=NC=NN2CC)=NN1	REAL250005015642	0	32	0.0	-18.77	288.50	2.29	-16.48
CCC1=NC(S(=O)(=O)CC2=NC=NN2CC)=N[N-]1	REAL250005015642	1	31	-1.0	-45.17	284.44	2.19	-42.98
CCC1=NC(S(=O)(=O)CCC2=CC=C(OC)C=C2)=NN1	REAL250005015643	0	37	0.0	-16.24	322.17	3.31	-12.93
CCC1=NC(S(=O)(=O)CCC2=CC=C(OC)C=C2)=N[N-]1	REAL250005015643	1	36	-1.0	-46.24	318.75	3.18	-43.06
CCC1=NC(S(=O)(=O)CCCOC(C)C)=NN1	REAL250005015644	0	36	0.0	-15.59	308.56	1.77	-13.82
CCC1=NC(S(=O)(=O)CCCOC(C)C)=N[N-]1	REAL250005015644	1	35	-1.0	-45.04	305.13	1.63	-43.41
C=CCNC(=O)C(C)S(=O)(=O)C1=NNC(CC)=N1	REAL250005015645	0	34	0.0	-20.24	301.53	0.08	-20.16
C=CCNC(=O)C(C)S(=O)(=O)C1=N[N-]C(CC)=N1	REAL250005015645	1	33	-1.0	-49.28	298.09	-0.06	-49.34
CCC1=NC(S(=O)(=O)CC2=CC=NC(Cl)=C2)=NN1	REAL250005015646	0	29	0.0	-17.54	282.89	1.89	-15.65
CCC1=NC(S(=O)(=O)CC2=CC=NC(Cl)=C2)=N[N-]1	REAL250005015646	1	28	-1.0	-44.63	279.50	1.75	-42.88
CCC1=NC(S(=O)(=O)CC2=NN(C)N=N2)=NN1	REAL250005015647	0	28	0.0	-19.88	262.74	-1.08	-20.96
CCC1=NC(S(=O)(=O)CC2=NN(C)N=N2)=N[N-]1	REAL250005015647	1	27	-1.0	-48.70	259.35	-1.22	-49.92
CCC1=NC(S(=O)(=O)CC[C@@H](O)C2=CC=CC=C2)=NN1	REAL250005015648	0	37	0.0	-16.57	321.46	1.65	-14.92
CCC1=NC(S(=O)(=O)CC[C@@H](O)C2=CC=CC=C2)=N[N-]1	REAL250005015648	1	36	-1.0	-47.13	318.03	1.52	-45.61
CCC1=NC(S(=O)(=O)CC2=CC=C(C)C=N2)=NN1	REAL250005015649	0	32	0.0	-17.89	287.58	2.04	-15.85
CCC1=NC(S(=O)(=O)CC2=CC=C(C)C=N2)=N[N-]1	REAL250005015649	1	31	-1.0	-49.37	284.19	1.90	-47.47
CCOC1=CC=C(CS(=O)(=O)C2=NNC(CC)=N2)N=C1	REAL250005015650	0	36	0.0	-17.95	317.58	1.58	-16.37
CCOC1=CC=C(CS(=O)(=O)C2=N[N-]C(CC)=N2)N=C1	REAL250005015650	1	35	-1.0	-48.67	314.19	1.45	-47.22
CCC1=NC(S(=O)(=O)CC2=CC=C(Cl)C=N2)=NN1	REAL250005015651	0	29	0.0	-16.81	282.89	1.88	-14.93
CCC1=NC(S(=O)(=O)CC2=CC=C(Cl)C=N2)=N[N-]1	REAL250005015651	1	28	-1.0	-45.96	279.50	1.74	-44.22
CCC1=NC(S(=O)(=O)CC2=CC(OC)=CC(C)=N2)=NN1	REAL250005015652	0	36	0.0	-18.47	317.50	1.31	-17.16
CCC1=NC(S(=O)(=O)CC2=CC(OC)=CC(C)=N2)=N[N-]1	REAL250005015652	1	35	-1.0	-50.42	314.11	1.18	-49.24
CCC1=NC(S(=O)(=O)CC2=C(C)N=NN2CC)=NN1	REAL250005015653	0	35	0.0	-19.23	307.21	1.04	-18.19
CCC1=NC(S(=O)(=O)CC2=C(C)N=NN2CC)=N[N-]1	REAL250005015653	1	34	-1.0	-43.83	303.81	0.90	-42.93
CCC1=NC(S(=O)(=O)CC2=NN=C(C3CC3)S2)=NN1	REAL250005015654	0	32	0.0	-18.86	303.64	1.61	-17.25
CCC1=NC(S(=O)(=O)CC2=NN=C(C3CC3)S2)=N[N-]1	REAL250005015654	1	31	-1.0	-47.29	300.25	1.47	-45.82
CCC1=NC(S(=O)(=O)CC2=C(Cl)C=CS2)=NN1	REAL250005015655	0	27	0.0	-14.55	276.65	2.77	-11.78
CCC1=NC(S(=O)(=O)CC2=C(Cl)C=CS2)=N[N-]1	REAL250005015655	1	26	-1.0	-45.91	273.25	2.63	-43.28
CCC1=NC(S(=O)(=O)CC2=NC=CC(OC)=N2)=NN1	REAL250005015656	0	32	0.0	-18.24	293.44	-1.12	-19.36
CCC1=NC(S(=O)(=O)CC2=NC=CC(OC)=N2)=N[N-]1	REAL250005015656	1	31	-1.0	-49.04	290.05	-1.25	-50.29
CCC1=NC(S(=O)(=O)CC2=CC=CC=C2[N+](=O)[O-])=NN1	REAL250005015657	0	32	0.0	-20.28	291.84	4.40	-15.88
CCC1=NC(S(=O)(=O)CC2=CC=CC=C2[N+](=O)[O-])=N[N-]1	REAL250005015657	1	31	-1.0	-55.52	288.46	4.27	-51.25
CCC1=NC(S(=O)(=O)CCC2=CC=C(Cl)C=C2)=NN1	REAL250005015658	0	33	0.0	-15.15	309.40	4.53	-10.62
CCC1=NC(S(=O)(=O)CCC2=CC=C(Cl)C=C2)=N[N-]1	REAL250005015658	1	32	-1.0	-44.33	305.98	4.40	-39.93
CCC1=NC(S(=O)(=O)CC2CC(F)(F)C2)=NN1	REAL250005015659	0	30	0.0	-16.54	272.75	2.47	-14.07
CCC1=NC(S(=O)(=O)CC2CC(F)(F)C2)=N[N-]1	REAL250005015659	1	29	-1.0	-44.62	269.30	2.33	-42.29
CCC1=NC(S(=O)(=O)CCC2=CN(C)N=C2)=NN1	REAL250005015660	0	33	0.0	-18.49	295.48	1.80	-16.69
CCC1=NC(S(=O)(=O)CCC2=CN(C)N=C2)=N[N-]1	REAL250005015660	1	32	-1.0	-48.43	292.06	1.66	-46.77
CCC1=NC(S(=O)(=O)CCC2CCOCC2)=NN1	REAL250005015661	0	37	0.0	-15.80	304.59	1.79	-14.01
CCC1=NC(S(=O)(=O)CCC2CCOCC2)=N[N-]1	REAL250005015661	1	36	-1.0	-45.50	301.16	1.66	-43.84
CCC1=NC(S(=O)(=O)CC2=NN=C(C)N2)=NN1	REAL250005015662	0	29	0.0	-22.28	267.14	0.48	-21.80
CCC1=NC(S(=O)(=O)CC2=C(C)C=CC=C2Cl)=NN1	REAL250005015663	0	33	0.0	-15.07	300.28	4.27	-10.80
CCC1=NC(S(=O)(=O)CC2=C(C)C=CC=C2Cl)=N[N-]1	REAL250005015663	1	32	-1.0	-47.33	296.89	4.13	-43.20
CCC1=NC(S(=O)(=O)CC2=NN=C(C(C)(C)C)N2)=NN1	REAL250005015664	0	38	0.0	-21.17	328.00	2.12	-19.05
CCC1=NC(S(=O)(=O)CC2CCCCC2(F)F)=NN1	REAL250005015665	0	36	0.0	-13.66	299.65	3.70	-9.96
CCC1=NC(S(=O)(=O)CC2CCCCC2(F)F)=N[N-]1	REAL250005015665	1	35	-1.0	-45.32	296.22	3.57	-41.75
CCC1=NC(S(=O)(=O)CC2=CC(C)=NC=N2)=NN1	REAL250005015666	0	31	0.0	-17.98	282.63	1.80	-16.18
CCC1=NC(S(=O)(=O)CC2=CC(C)=NC=N2)=N[N-]1	REAL250005015666	1	30	-1.0	-47.05	279.24	1.66	-45.39
CCC1=NC(S(=O)(=O)CC2=NN(C)C=C2)=NN1	REAL250005015667	0	30	0.0	-20.09	274.01	0.91	-19.18
CCC1=NC(S(=O)(=O)CC2=NN(C)C=C2)=N[N-]1	REAL250005015667	1	29	-1.0	-52.03	270.62	0.77	-51.26
CCC1=NC(S(=O)(=O)CCC2=CSC=N2)=NN1	REAL250005015668	0	29	0.0	-15.80	276.98	1.03	-14.77
CCC1=NC(S(=O)(=O)CCC2=CSC=N2)=N[N-]1	REAL250005015668	1	28	-1.0	-47.46	273.55	0.90	-46.56
CCC1=NC(S(=O)(=O)C(C)C2=NN=CN2C)=NN1	REAL250005015669	0	32	0.0	-24.69	284.01	2.60	-22.09
CCC1=NC(S(=O)(=O)C(C)C2=NN=CN2C)=N[N-]1	REAL250005015669	1	31	-1.0	-54.01	280.36	2.42	-51.59
CCC1=NC(S(=O)(=O)CC2=NN=C(C(C)C)N2)=NN1	REAL250005015670	0	35	0.0	-21.30	307.89	1.67	-19.63
CCC1=NC(S(=O)(=O)CC2=C(C)ON=C2)=NN1	REAL250005015671	0	29	0.0	-17.24	266.93	1.46	-15.78
CCC1=NC(S(=O)(=O)CC2=C(C)ON=C2)=N[N-]1	REAL250005015671	1	28	-1.0	-44.39	263.55	1.32	-43.07
CCC1=NC(S(=O)(=O)CC2=C(C)N=CS2)=NN1	REAL250005015672	0	29	0.0	-16.10	273.42	1.04	-15.06
CCC1=NC(S(=O)(=O)CC2=C(C)N=CS2)=N[N-]1	REAL250005015672	1	28	-1.0	-45.40	269.98	0.90	-44.50
CCC1=NC(S(=O)(=O)CC2=CN=CC(C)=C2)=NN1	REAL250005015673	0	32	0.0	-17.13	287.43	2.09	-15.04
CCC1=NC(S(=O)(=O)CC2=CN=CC(C)=C2)=N[N-]1	REAL250005015673	1	31	-1.0	-46.53	284.04	1.96	-44.57
CCC1=NC(S(=O)(=O)CC2=CC=CN=C2C)=NN1	REAL250005015674	0	32	0.0	-16.92	281.91	1.99	-14.93
CCC1=NC(S(=O)(=O)CC2=CC=CN=C2C)=N[N-]1	REAL250005015674	1	31	-1.0	-46.33	278.52	1.85	-44.48
CCC1=NC(S(=O)(=O)CCN2CCNC2=O)=NN1	REAL250005015675	0	33	0.0	-22.51	291.34	-1.12	-23.63
CCC1=NC(S(=O)(=O)CCN2CCNC2=O)=N[N-]1	REAL250005015675	1	32	-1.0	-53.93	287.92	-1.26	-55.19
CCC1=NC(S(=O)(=O)CC2=CN=NN2C)=NN1	REAL250005015676	0	29	0.0	-20.31	265.68	-0.42	-20.73
CCC1=NC(S(=O)(=O)CC2=CN=NN2C)=N[N-]1	REAL250005015676	1	28	-1.0	-44.69	261.98	-0.50	-45.19
CCC1=NC(S(=O)(=O)CC[C@H](O)C2=CC=CC=C2)=NN1	REAL250005015677	0	37	0.0	-16.58	321.28	1.68	-14.90
CCC1=NC(S(=O)(=O)CC[C@H](O)C2=CC=CC=C2)=N[N-]1	REAL250005015677	1	36	-1.0	-47.08	317.85	1.54	-45.54
CCC1=NC(S(=O)(=O)C(C)C2=NN=C(C)N2)=NN1	REAL250005015678	0	32	0.0	-24.16	284.51	0.93	-23.23
CCC1=NC(S(=O)(=O)CC2=NON=C2C)=NN1	REAL250005015679	0	28	0.0	-19.17	262.43	-0.25	-19.42
CCC1=NC(S(=O)(=O)CC2=NON=C2C)=N[N-]1	REAL250005015679	1	27	-1.0	-43.47	258.73	-0.32	-43.79
CCC1=NC(S(=O)(=O)CC(C)S(C)(=O)=O)=NN1	REAL250005015680	0	32	0.0	-26.23	282.93	-0.47	-26.70
CCC1=NC(S(=O)(=O)CC(C)S(C)(=O)=O)=N[N-]1	REAL250005015680	1	31	-1.0	-59.92	279.50	-0.60	-60.52
CCC1=NC(S(=O)(=O)CC2=CN(C)N=C2C)=NN1	REAL250005015681	0	33	0.0	-19.32	293.91	1.60	-17.72
CCC1=NC(S(=O)(=O)CC2=CN(C)N=C2C)=N[N-]1	REAL250005015681	1	32	-1.0	-49.08	290.51	1.47	-47.61
CCC1=NC(S(=O)(=O)CCC2=CN=CS2)=NN1	REAL250005015682	0	29	0.0	-15.89	277.42	1.24	-14.65
CCC1=NC(S(=O)(=O)CCC2=CN=CS2)=N[N-]1	REAL250005015682	1	28	-1.0	-45.46	274.00	1.10	-44.36
CCC1=NC(S(=O)(=O)C(C)C(=O)NC(=O)NC)=NN1	REAL250005015683	0	34	0.0	-31.35	303.44	-1.39	-32.74
CCC1=NC(S(=O)(=O)C(C)C(=O)NC(N)=O)=NN1	REAL250005015684	0	31	0.0	-31.29	281.51	-2.80	-34.09
CCC1=NC(S(=O)(=O)CC2CNC(=O)O2)=NN1	REAL250005015685	0	29	0.0	-27.47	263.74	-2.55	-30.02
CCC1=NC(S(=O)(=O)CC2CNC(=O)O2)=N[N-]1	REAL250005015685	1	28	-1.0	-56.01	260.33	-2.69	-58.70
CCC1=NC(S(=O)(=O)CC2=CC=NC(OC)=C2)=NN1	REAL250005015686	0	33	0.0	-17.80	298.23	-0.06	-17.86
CCC1=NC(S(=O)(=O)CC2=CC=NC(OC)=C2)=N[N-]1	REAL250005015686	1	32	-1.0	-46.32	294.84	-0.20	-46.52
CCC1=NC(S(=O)(=O)CCC2(C#N)CCCCC2)=NN1	REAL250005015687	0	40	0.0	-19.11	326.89	3.86	-15.25
CCC1=NC(S(=O)(=O)CCC2(C#N)CCCCC2)=N[N-]1	REAL250005015687	1	39	-1.0	-50.63	323.45	3.72	-46.91
CCC1=NC(S(=O)(=O)CC2=CSC=N2)=NN1	REAL250005015688	0	26	0.0	-17.36	255.77	0.21	-17.15
CCC1=NC(S(=O)(=O)CC2=CSC=N2)=N[N-]1	REAL250005015688	1	25	-1.0	-48.70	252.38	0.07	-48.63
CCC1=NC(S(=O)(=O)CCC2=CNN=C2)=NN1	REAL250005015689	0	30	0.0	-17.94	272.52	0.48	-17.46
CCC1=NC(S(=O)(=O)CCC2=CNN=C2)=N[N-]1	REAL250005015689	1	29	-1.0	-47.64	269.09	0.35	-47.29
CCC1=NC(S(=O)(=O)C(C)C2=NOC(C)=N2)=NN1	REAL250005015690	0	31	0.0	-18.29	281.37	-0.95	-19.24
CCC1=NC(S(=O)(=O)C(C)C2=NOC(C)=N2)=N[N-]1	REAL250005015690	1	30	-1.0	-48.49	277.96	-1.08	-49.57
CCC1=NC(S(=O)(=O)CC2=NC(C(F)F)=NO2)=NN1	REAL250005015691	0	28	0.0	-19.41	275.74	-1.00	-20.41
CCC1=NC(S(=O)(=O)CC2=NC(C(F)F)=NO2)=N[N-]1	REAL250005015691	1	27	-1.0	-44.16	272.46	-1.17	-45.33
CCC1=NC(S(=O)(=O)CC2=CC=C(C)C=C2C)=NN1	REAL250005015692	0	36	0.0	-15.10	308.34	4.48	-10.62
CCC1=NC(S(=O)(=O)CC2=CC=C(C)C=C2C)=N[N-]1	REAL250005015692	1	35	-1.0	-46.70	303.50	4.40	-42.30
CCC1=NC(S(=O)(=O)CC2=NC(C3CC3)=NN2C)=NN1	REAL250005015693	0	36	0.0	-20.06	319.71	2.82	-17.24
CCC1=NC(S(=O)(=O)CC2=NC(C3CC3)=NN2C)=N[N-]1	REAL250005015693	1	35	-1.0	-46.46	316.32	2.69	-43.77
CCC1=NC(S(=O)(=O)CCNC(=O)NC(C)C)=NN1	REAL250005015694	0	38	0.0	-21.70	329.03	-1.12	-22.82
CCC1=NC(S(=O)(=O)CCNC(=O)NC(C)C)=N[N-]1	REAL250005015694	1	37	-1.0	-49.36	325.61	-1.26	-50.62
CCC1=NC(S(=O)(=O)CC2=COC(C(C)C)=N2)=NN1	REAL250005015695	0	35	0.0	-18.76	310.85	-0.11	-18.87
CCC1=NC(S(=O)(=O)CC2=COC(C(C)C)=N2)=N[N-]1	REAL250005015695	1	34	-1.0	-48.73	307.45	-0.25	-48.98
CCC1=NC(S(=O)(=O)CC2=COC(C)=N2)=NN1	REAL250005015696	0	29	0.0	-19.37	268.54	-1.47	-20.84
CCC1=NC(S(=O)(=O)CC2=COC(C)=N2)=N[N-]1	REAL250005015696	1	28	-1.0	-49.30	265.15	-1.61	-50.91
CCC1=NC(S(=O)(=O)CC2=NN(C(C)(C)C)N=N2)=NN1	REAL250005015697	0	37	0.0	-19.28	324.50	0.96	-18.32
CCC1=NC(S(=O)(=O)CC2=NN(C(C)(C)C)N=N2)=N[N-]1	REAL250005015697	1	36	-1.0	-48.60	321.11	0.82	-47.78
CCC1=NC(S(=O)(=O)CC2=CON=C2CC)=NN1	REAL250005015698	0	32	0.0	-17.74	289.18	1.96	-15.78
CCC1=NC(S(=O)(=O)CC2=CON=C2CC)=N[N-]1	REAL250005015698	1	31	-1.0	-45.07	285.79	1.82	-43.25
CCC1=NC(S(=O)(=O)CC2=CC=C(C)N=C2)=NN1	REAL250005015699	0	32	0.0	-17.58	287.58	2.06	-15.52
CCC1=NC(S(=O)(=O)CC2=CC=C(C)N=C2)=N[N-]1	REAL250005015699	1	31	-1.0	-46.93	284.19	1.92	-45.01
CCC1=NC(S(=O)(=O)CC2=NSN=C2)=NN1	REAL250005015700	0	25	0.0	-17.12	248.86	-0.87	-17.99
CCC1=NC(S(=O)(=O)CC2=NSN=C2)=N[N-]1	REAL250005015700	1	24	-1.0	-44.82	245.47	-1.01	-45.83
CCC1=NC(S(=O)(=O)CC2=C(C)N=NS2)=NN1	REAL250005015701	0	28	0.0	-16.84	268.92	0.43	-16.41
CCC1=NC(S(=O)(=O)CC2=C(C)N=NS2)=N[N-]1	REAL250005015701	1	27	-1.0	-42.36	265.60	0.28	-42.08
CCC1=NC(S(=O)(=O)CC2=NN3CCCC3=C2)=NN1	REAL250005015702	0	34	0.0	-21.12	297.67	1.71	-19.41
CCC1=NC(S(=O)(=O)CC2=NN3CCCC3=C2)=N[N-]1	REAL250005015702	1	33	-1.0	-53.05	294.28	1.58	-51.47
CCC1=NC(S(=O)(=O)CCCC2=NC(C)=NO2)=NN1	REAL250005015703	0	34	0.0	-20.76	305.74	0.38	-20.38
CCC1=NC(S(=O)(=O)CCCC2=NC(C)=NO2)=N[N-]1	REAL250005015703	1	33	-1.0	-48.71	302.32	0.25	-48.46
CCC1=NC(S(=O)(=O)CC2=NN3CCCCC3=C2)=NN1	REAL250005015704	0	37	0.0	-19.59	315.74	2.53	-17.06
CCC1=NC(S(=O)(=O)CC2=NN3CCCCC3=C2)=N[N-]1	REAL250005015704	1	36	-1.0	-51.96	312.35	2.39	-49.57
CCC1=NC(S(=O)(=O)CC2=CN=CS2)=NN1	REAL250005015705	0	26	0.0	-16.43	255.89	0.45	-15.98
CCC1=NC(S(=O)(=O)CC2=CN=CS2)=N[N-]1	REAL250005015705	1	25	-1.0	-45.55	252.50	0.31	-45.24
CCC1=NC(S(=O)(=O)C(C)C2=CC=C(Cl)C=C2)=NN1	REAL250005015706	0	33	0.0	-14.04	301.18	4.17	-9.87
CCC1=NC(S(=O)(=O)C(C)C2=CC=C(Cl)C=C2)=N[N-]1	REAL250005015706	1	32	-1.0	-43.79	297.75	4.03	-39.76
CCC1=NC(S(=O)(=O)CC2=CN(C(C)(C)C)N=C2)=NN1	REAL250005015707	0	39	0.0	-18.65	333.90	3.02	-15.63
CCC1=NC(S(=O)(=O)CC2=CN(C(C)(C)C)N=C2)=N[N-]1	REAL250005015707	1	38	-1.0	-48.91	330.51	2.88	-46.03
CCC1=NC(S(=O)(=O)CC2=CC(C)=NC(C)=N2)=NN1	REAL250005015708	0	34	0.0	-18.29	304.47	1.75	-16.54
CCC1=NC(S(=O)(=O)CC2=CC(C)=NC(C)=N2)=N[N-]1	REAL250005015708	1	33	-1.0	-47.64	301.08	1.62	-46.02
CCC1=NC(S(=O)(=O)CC2=CON=C2C)=NN1	REAL250005015709	0	29	0.0	-17.90	267.68	1.22	-16.68
CCC1=NC(S(=O)(=O)CC2=CON=C2C)=N[N-]1	REAL250005015709	1	28	-1.0	-45.29	264.29	1.09	-44.20
CCC1=NN=C(C(C)S(=O)(=O)C2=NNC(CC)=N2)N1	REAL250005015710	0	35	0.0	-23.83	305.97	1.55	-22.28
CCC1=NC(S(=O)(=O)CCC2=CN(C)N=N2)=NN1	REAL250005015711	0	32	0.0	-21.26	289.45	0.49	-20.77
CCC1=NC(S(=O)(=O)CCC2=CN(C)N=N2)=N[N-]1	REAL250005015711	1	31	-1.0	-53.28	286.03	0.35	-52.93
CCC1=NC(S(=O)(=O)CC2=NN(C)C(Cl)=C2)=NN1	REAL250005015712	0	30	0.0	-17.39	290.16	1.25	-16.14
CCC1=NC(S(=O)(=O)CC2=NN(C)C(Cl)=C2)=N[N-]1	REAL250005015712	1	29	-1.0	-46.91	286.77	1.11	-45.80
CCC1=NC(S(=O)(=O)CC2=CC(OC)=C(C)C=N2)=NN1	REAL250005015713	0	36	0.0	-17.71	316.16	1.42	-16.29
CCC1=NC(S(=O)(=O)CC2=CC(OC)=C(C)C=N2)=N[N-]1	REAL250005015713	1	35	-1.0	-48.51	312.77	1.28	-47.23
CCC1=NC(S(=O)(=O)CC2=NC=CC=C2Cl)=NN1	REAL250005015714	0	29	0.0	-17.11	279.63	1.83	-15.28
CCC1=NC(S(=O)(=O)CC2=NC=CC=C2Cl)=N[N-]1	REAL250005015714	1	28	-1.0	-49.76	276.24	1.69	-48.07
CCC1=NC(S(=O)(=O)CC2=CC=CC(C(C)C)=C2)=NN1	REAL250005015715	0	39	0.0	-15.31	331.36	5.16	-10.15
CCC1=NC(S(=O)(=O)CC2=CC=CC(C(C)C)=C2)=N[N-]1	REAL250005015715	1	38	-1.0	-46.87	327.97	5.02	-41.85
CCC1=NC(S(=O)(=O)C(C(N)=O)C2=CC=CC=C2)=NN1	REAL250005015716	0	34	0.0	-15.92	296.28	0.18	-15.74
CCC1=NC(S(=O)(=O)C(C(N)=O)C2=CC=CC=C2)=N[N-]1	REAL250005015716	1	33	-1.0	-52.41	296.94	0.02	-52.39
CCC1=NC(S(=O)(=O)CC2=CSC(Cl)=N2)=NN1	REAL250005015717	0	26	0.0	-17.55	272.86	0.72	-16.83
CCC1=NC(S(=O)(=O)CC2=CSC(Cl)=N2)=N[N-]1	REAL250005015717	1	25	-1.0	-46.79	269.46	0.58	-46.21
CCC1=NC(S(=O)(=O)CC2=NN(C)N=C2)=NN1	REAL250005015718	0	29	0.0	-19.14	268.00	-0.60	-19.74
CCC1=NC(S(=O)(=O)CC2=NN(C)N=C2)=N[N-]1	REAL250005015718	1	28	-1.0	-48.27	264.61	-0.75	-49.02
CCC1=NC(S(=O)(=O)CC2=CC=CN=C2OC)=NN1	REAL250005015719	0	33	0.0	-18.43	296.87	0.02	-18.41
CCC1=NC(S(=O)(=O)CC2=CC=CN=C2OC)=N[N-]1	REAL250005015719	1	32	-1.0	-50.25	293.48	-0.13	-50.38
CCC1=NC(S(=O)(=O)CCC2=CN(CC)N=C2)=NN1	REAL250005015720	0	36	0.0	-18.26	317.01	2.66	-15.60
CCC1=NC(S(=O)(=O)CCC2=CN(CC)N=C2)=N[N-]1	REAL250005015720	1	35	-1.0	-48.30	313.59	2.53	-45.77
CCC1=NC(S(=O)(=O)CC2=COC(C3CC3)=N2)=NN1	REAL250005015721	0	33	0.0	-19.11	300.04	0.10	-19.01
CCC1=NC(S(=O)(=O)CC2=COC(C3CC3)=N2)=N[N-]1	REAL250005015721	1	32	-1.0	-49.90	296.65	-0.04	-49.94
CCC1=NC(S(=O)(=O)CC(=O)NCC(C)(C)C)=NN1	REAL250005015722	0	39	0.0	-21.41	328.04	0.82	-20.59
CCC1=NC(S(=O)(=O)CC(=O)NCC(C)(C)C)=N[N-]1	REAL250005015722	1	38	-1.0	-49.32	324.64	0.68	-48.64
CCC1=NC(S(=O)(=O)CC2=NOC(C3CCC3)=N2)=NN1	REAL250005015723	0	35	0.0	-17.31	310.84	0.72	-16.59
CCC1=NC(S(=O)(=O)CC2=NOC(C3CCC3)=N2)=N[N-]1	REAL250005015723	1	34	-1.0	-47.62	305.75	0.53	-47.09
CCC1=NC(S(=O)(=O)CC2=CC(OC)=NO2)=NN1	REAL250005015724	0	30	0.0	-18.02	279.07	-1.20	-19.22
CCC1=NC(S(=O)(=O)CC2=CC(OC)=NO2)=N[N-]1	REAL250005015724	1	29	-1.0	-44.55	275.67	-1.33	-45.88
CCC1=NC(S(=O)(=O)CC2=CC=NC(F)=C2)=NN1	REAL250005015725	0	29	0.0	-18.31	272.44	1.41	-16.90
CCC1=NC(S(=O)(=O)CC2=CC=NC(F)=C2)=N[N-]1	REAL250005015725	1	28	-1.0	-45.12	269.05	1.27	-43.85
CCC1=NC(S(=O)(=O)CC2=C(C)C=C(C)N=C2C)=NN1	REAL250005015726	0	38	0.0	-16.65	318.33	3.25	-13.40
CCC1=NC(S(=O)(=O)CC2=C(C)C=C(C)N=C2C)=N[N-]1	REAL250005015726	1	37	-1.0	-46.61	315.07	3.10	-43.51
CCC1=NC(S(=O)(=O)CC2=NC(CC3CC3)=NO2)=NN1	REAL250005015727	0	35	0.0	-17.16	315.80	0.97	-16.19
CCC1=NC(S(=O)(=O)CC2=NC(CC3CC3)=NO2)=N[N-]1	REAL250005015727	1	34	-1.0	-43.34	312.41	0.84	-42.50
CCC1=NC(S(=O)(=O)CC2=NC=CN=C2C)=NN1	REAL250005015728	0	31	0.0	-18.18	276.91	0.07	-18.11
CCC1=NC(S(=O)(=O)CC2=NC=CN=C2C)=N[N-]1	REAL250005015728	1	30	-1.0	-47.86	273.41	-0.06	-47.92
CCC1=NC(S(=O)(=O)CC2=CC=C(C)C(F)=C2)=NN1	REAL250005015729	0	33	0.0	-16.45	297.86	3.94	-12.51
CCC1=NC(S(=O)(=O)CC2=CC=C(C)C(F)=C2)=N[N-]1	REAL250005015729	1	32	-1.0	-46.31	294.47	3.81	-42.50
CCC1=NC(S(=O)(=O)CC2=CC=C(C)C(C#N)=C2)=NN1	REAL250005015730	0	34	0.0	-18.79	311.14	4.12	-14.67
CCC1=NC(S(=O)(=O)CC2=CC=C(C)C(C#N)=C2)=N[N-]1	REAL250005015730	1	33	-1.0	-47.75	307.75	3.98	-43.77
CCC1=NC(S(=O)(=O)CC2=NC(C3CCC3)=NO2)=NN1	REAL250005015731	0	35	0.0	-17.39	310.71	0.74	-16.65
CCC1=NC(S(=O)(=O)CC2=NC(C3CCC3)=NO2)=N[N-]1	REAL250005015731	1	34	-1.0	-43.77	307.32	0.60	-43.17
CCC1=NC(S(=O)(=O)CC2CC3(CCC3)C2)=NN1	REAL250005015732	0	37	0.0	-14.44	308.37	4.15	-10.29
CCC1=NC(S(=O)(=O)CC2CC3(CCC3)C2)=N[N-]1	REAL250005015732	1	36	-1.0	-45.06	304.94	4.02	-41.04
CCC1=NC(S(=O)(=O)CC2=CC=C(CC)C=C2)=NN1	REAL250005015733	0	36	0.0	-15.37	314.02	4.68	-10.69
CCC1=NC(S(=O)(=O)CC2=CC=C(CC)C=C2)=N[N-]1	REAL250005015733	1	35	-1.0	-46.39	310.63	4.54	-41.85
CCC1=NC(S(=O)(=O)CCC(O)C(C)C)=NN1	REAL250005015734	0	36	0.0	-14.87	302.00	-0.18	-15.05
CCC1=NC(S(=O)(=O)CCC(O)C(C)C)=N[N-]1	REAL250005015734	1	35	-1.0	-45.84	296.34	-0.10	-45.94
CCC1=NC(S(=O)(=O)CC2=CSC(C)=C2)=NN1	REAL250005015735	0	30	0.0	-15.18	283.00	2.96	-12.22
CCC1=NC(S(=O)(=O)CC2=CSC(C)=C2)=N[N-]1	REAL250005015735	1	29	-1.0	-45.53	279.61	2.82	-42.71
CCC1=NC(S(=O)(=O)CCN2C=NN=N2)=NN1	REAL250005015736	0	28	0.0	-22.10	262.20	0.39	-21.71
CCC1=NC(S(=O)(=O)CCN2C=NN=N2)=N[N-]1	REAL250005015736	1	27	-1.0	-49.80	258.76	0.26	-49.54
CCC1=NC(S(=O)(=O)CCC2CCCC2(F)F)=NN1	REAL250005015737	0	36	0.0	-15.61	305.33	3.66	-11.95
CCC1=NC(S(=O)(=O)CCC2CCCC2(F)F)=N[N-]1	REAL250005015737	1	35	-1.0	-45.73	304.49	3.58	-42.15
CCC1=NC(S(=O)(=O)CC2=NOC=C2C)=NN1	REAL250005015738	0	29	0.0	-18.29	266.96	1.15	-17.14
CCC1=NC(S(=O)(=O)CC2=NOC=C2C)=N[N-]1	REAL250005015738	1	28	-1.0	-48.43	263.57	1.02	-47.41
CCC1=NC(S(=O)(=O)CCCC(C)(F)F)=NN1	REAL250005015739	0	32	0.0	-17.97	286.87	2.67	-15.30
CCC1=NC(S(=O)(=O)CCCC(C)(F)F)=N[N-]1	REAL250005015739	1	31	-1.0	-47.24	283.45	2.54	-44.70
CCC1=NC(S(=O)(=O)CC2=NNC=C2C)=NN1	REAL250005015740	0	30	0.0	-18.59	270.95	0.25	-18.34
CCC1=NC(S(=O)(=O)CCOC2CCCCC2)=NN1	REAL250005015741	0	40	0.0	-13.34	328.68	2.91	-10.43
CCC1=NC(S(=O)(=O)CCOC2CCCCC2)=N[N-]1	REAL250005015741	1	39	-1.0	-43.50	325.26	2.78	-40.72
CCC1=NC(S(=O)(=O)CC2=CN=C(C)S2)=NN1	REAL250005015742	0	29	0.0	-16.56	277.84	1.16	-15.40
CCC1=NC(S(=O)(=O)CC2=CN=C(C)S2)=N[N-]1	REAL250005015742	1	28	-1.0	-45.85	274.45	1.02	-44.83
CCC1=NC(S(=O)(=O)CC2=CN=NS2)=NN1	REAL250005015743	0	25	0.0	-17.50	249.89	-0.15	-17.65
CCC1=NC(S(=O)(=O)CC2=CN=NS2)=N[N-]1	REAL250005015743	1	24	-1.0	-42.94	246.50	-0.28	-43.22
CCC1=NC(S(=O)(=O)CCCCCNC(C)=O)=NN1	REAL250005015744	0	39	0.0	-21.43	336.54	0.90	-20.53
CCC1=NC(S(=O)(=O)CCCCCNC(C)=O)=N[N-]1	REAL250005015744	1	38	-1.0	-51.73	333.12	0.77	-50.96
CCC1=NC(S(=O)(=O)CC=C(Cl)Cl)=NN1	REAL250005015745	0	24	0.0	-13.58	254.57	1.87	-11.71
CCC1=NC(S(=O)(=O)CC=C(Cl)Cl)=N[N-]1	REAL250005015745	1	23	-1.0	-42.17	251.18	1.73	-40.44
CCC1=NC(S(=O)(=O)CC(=O)NC2=NOC=C2)=NN1	REAL250005015746	0	30	0.0	-22.60	278.87	-0.16	-22.76
CCC1=NC(S(=O)(=O)CC(=O)NC2=NOC=C2)=N[N-]1	REAL250005015746	1	29	-1.0	-49.53	275.48	-0.30	-49.83
CCC1=NC(S(=O)(=O)CCC2=CC=NN2C)=NN1	REAL250005015747	0	33	0.0	-17.51	292.93	1.55	-15.96
CCC1=NC(S(=O)(=O)CCC2=CC=NN2C)=N[N-]1	REAL250005015747	1	32	-1.0	-46.09	289.51	1.42	-44.67
CCOCCOCCS(=O)(=O)C1=NNC(CC)=N1	REAL250005015748	0	37	0.0	-15.52	322.27	0.47	-15.05
CCOCCOCCS(=O)(=O)C1=N[N-]C(CC)=N1	REAL250005015748	1	36	-1.0	-46.04	318.84	0.33	-45.71
CCC1=NC(S(=O)(=O)CCCCC2(C#N)CCC2)=NN1	REAL250005015749	0	40	0.0	-19.40	341.53	4.60	-14.80
CCC1=NC(S(=O)(=O)CCCCC2(C#N)CCC2)=N[N-]1	REAL250005015749	1	39	-1.0	-50.32	338.08	4.47	-45.85
CCC1=NC(S(=O)(=O)CC2=C(CC)ON=C2C)=NN1	REAL250005015750	0	35	0.0	-16.54	309.27	2.80	-13.74
CCC1=NC(S(=O)(=O)CC2=C(CC)ON=C2C)=N[N-]1	REAL250005015750	1	34	-1.0	-43.79	306.61	2.72	-41.07
CCC1=NC(S(=O)(=O)CC2=NOC3=C2COCC3)=NN1	REAL250005015751	0	34	0.0	-19.18	300.46	0.87	-18.31
CCC1=NC(S(=O)(=O)CC2=NOC3=C2COCC3)=N[N-]1	REAL250005015751	1	33	-1.0	-49.40	297.07	0.73	-48.67
CCC1=NC(S(=O)(=O)CCN2CCOC2=O)=NN1	REAL250005015752	0	32	0.0	-23.46	287.56	0.33	-23.13
CCC1=NC(S(=O)(=O)CCN2CCOC2=O)=N[N-]1	REAL250005015752	1	31	-1.0	-53.79	284.11	0.23	-53.56
CCC1=NC(S(=O)(=O)CC2=CSC=C2)=NN1	REAL250005015753	0	27	0.0	-15.08	261.12	2.15	-12.93
CCC1=NC(S(=O)(=O)CC2=CSC=C2)=N[N-]1	REAL250005015753	1	26	-1.0	-45.30	257.73	2.02	-43.28
CCC1=NC(S(=O)(=O)CC2=CC=C(Cl)C(C)=C2)=NN1	REAL250005015754	0	33	0.0	-15.39	306.60	4.33	-11.06
CCC1=NC(S(=O)(=O)CC2=CC=C(Cl)C(C)=C2)=N[N-]1	REAL250005015754	1	32	-1.0	-44.43	303.20	4.19	-40.24
CCC1=NC(S(=O)(=O)C(C)C(=O)N2CCC2)=NN1	REAL250005015755	0	34	0.0	-22.41	296.33	1.14	-21.27
CCC1=NC(S(=O)(=O)C(C)C(=O)N2CCC2)=N[N-]1	REAL250005015755	1	33	-1.0	-52.15	292.90	0.99	-51.16
CCC1=NC(S(=O)(=O)CC2=NN(C)C=C2C)=NN1	REAL250005015756	0	33	0.0	-19.68	293.87	1.51	-18.17
CCC1=NC(S(=O)(=O)CC2=NN(C)C=C2C)=N[N-]1	REAL250005015756	1	32	-1.0	-51.45	290.48	1.37	-50.08
CCC1=NC(S(=O)(=O)CC2=CN(CCF)N=C2)=NN1	REAL250005015757	0	33	0.0	-19.25	302.07	2.00	-17.25
CCC1=NC(S(=O)(=O)CC2=CN(CCF)N=C2)=N[N-]1	REAL250005015757	1	32	-1.0	-47.97	298.68	1.87	-46.10
CCC1=NC(S(=O)(=O)CC2=CON=C2C2CC2)=NN1	REAL250005015758	0	33	0.0	-18.04	298.97	2.79	-15.25
CCC1=NC(S(=O)(=O)CC2=CON=C2C2CC2)=N[N-]1	REAL250005015758	1	32	-1.0	-45.54	296.02	2.67	-42.87
CCC1=NC(S(=O)(=O)CC2=C3COCCC3=NN2)=NN1	REAL250005015759	0	35	0.0	-18.92	304.20	-0.40	-19.32
CCC1=NC(S(=O)(=O)CC2=C3COCCC3=NN2)=N[N-]1	REAL250005015759	1	34	-1.0	-45.27	301.45	-0.56	-45.83
CCC1=NC(S(=O)(=O)CC2=NC(C)=CC(OC)=N2)=NN1	REAL250005015760	0	35	0.0	-18.05	315.12	-0.52	-18.57
CCC1=NC(S(=O)(=O)CC2=NC(C)=CC(OC)=N2)=N[N-]1	REAL250005015760	1	34	-1.0	-48.88	311.72	-0.66	-49.54
CCC1=NC(S(=O)(=O)CC2=CC=NN2CC)=NN1	REAL250005015761	0	33	0.0	-17.44	293.67	1.65	-15.79
CCC1=NC(S(=O)(=O)CC2=CC=NN2CC)=N[N-]1	REAL250005015761	1	32	-1.0	-44.81	290.27	1.51	-43.30
CCC1=NC(S(=O)(=O)CCNC(=O)C2CC2)=NN1	REAL250005015762	0	34	0.0	-20.83	302.88	0.14	-20.69
CCC1=NC(S(=O)(=O)CCNC(=O)C2CC2)=N[N-]1	REAL250005015762	1	33	-1.0	-48.49	299.46	0.01	-48.48
CCC1=NC(S(=O)(=O)CC2=CON=C2C(C)C)=NN1	REAL250005015763	0	35	0.0	-17.53	308.76	2.48	-15.05
CCC1=NC(S(=O)(=O)CC2=CON=C2C(C)C)=N[N-]1	REAL250005015763	1	34	-1.0	-45.10	305.38	2.34	-42.76
CCOC1=CC(CS(=O)(=O)C2=NNC(CC)=N2)=CC=N1	REAL250005015764	0	36	0.0	-17.70	320.08	0.87	-16.83
CCOC1=CC(CS(=O)(=O)C2=N[N-]C(CC)=N2)=CC=N1	REAL250005015764	1	35	-1.0	-46.35	316.69	0.74	-45.61
CCC1=NC(S(=O)(=O)C(C)C2=CC=C(C)C(C)=C2)=NN1	REAL250005015765	0	39	0.0	-14.51	323.55	4.89	-9.62
CCC1=NC(S(=O)(=O)C(C)C2=CC=C(C)C(C)=C2)=N[N-]1	REAL250005015765	1	38	-1.0	-46.70	319.43	4.71	-41.99
CCC1=NC(S(=O)(=O)CCOCC(F)F)=NN1	REAL250005015766	0	30	0.0	-17.50	279.80	0.56	-16.94
CCC1=NC(S(=O)(=O)CCOCC(F)F)=N[N-]1	REAL250005015766	1	29	-1.0	-47.98	276.37	0.42	-47.56
CCC1=NC(S(=O)(=O)CC2=CC(=O)NC(C)=N2)=NN1	REAL250005015767	0	32	0.0	-22.00	292.37	-0.16	-22.16
CCC1=NC(S(=O)(=O)CC2=CC=C(C#N)C=N2)=NN1	REAL250005015768	0	30	0.0	-19.19	287.02	1.79	-17.40
CCC1=NC(S(=O)(=O)CC2=CC=C(C#N)C=N2)=N[N-]1	REAL250005015768	1	29	-1.0	-46.92	283.63	1.65	-45.27
CCC1=NC(S(=O)(=O)C(C)C2=NC=CS2)=NN1	REAL250005015769	0	29	0.0	-17.22	274.34	0.90	-16.32
CCC1=NC(S(=O)(=O)C(C)C2=NC=CS2)=N[N-]1	REAL250005015769	1	28	-1.0	-48.20	270.95	0.76	-47.44
CCC1=NC(S(=O)(=O)CC2=CC=CC(F)=N2)=NN1	REAL250005015770	0	29	0.0	-19.89	272.55	1.33	-18.56
CCC1=NC(S(=O)(=O)CC2=CC=CC(F)=N2)=N[N-]1	REAL250005015770	1	28	-1.0	-49.97	269.16	1.19	-48.78
CCC1=NC(S(=O)(=O)CCC(C)(C)C(F)(F)F)=NN1	REAL250005015771	0	35	0.0	-15.96	302.94	2.95	-13.01
CCC1=NC(S(=O)(=O)CCC(C)(C)C(F)(F)F)=N[N-]1	REAL250005015771	1	34	-1.0	-43.66	299.51	2.81	-40.85
CCC1=NC(S(=O)(=O)CCC2=CC=CC=C2C)=NN1	REAL250005015772	0	36	0.0	-14.44	308.04	4.50	-9.94
CCC1=NC(S(=O)(=O)CCC2=CC=CC=C2C)=N[N-]1	REAL250005015772	1	35	-1.0	-45.07	305.95	4.40	-40.67
CCC1=NC(S(=O)(=O)CC2CCS(=O)(=O)C2)=NN1	REAL250005015773	0	33	0.0	-23.10	292.59	-1.02	-24.12
CCC1=NC(S(=O)(=O)CC2CCS(=O)(=O)C2)=N[N-]1	REAL250005015773	1	32	-1.0	-50.65	289.51	-1.15	-51.80
CCC1=NC(S(=O)(=O)CC2=CC(C(C)(C)C)=NO2)=NN1	REAL250005015774	0	38	0.0	-17.81	328.71	3.26	-14.55
CCC1=NC(S(=O)(=O)CC2=CC(C(C)(C)C)=NO2)=N[N-]1	REAL250005015774	1	37	-1.0	-45.50	325.32	3.12	-42.38
CCC1=NC(S(=O)(=O)CC2=NN=C3CCCN23)=NN1	REAL250005015775	0	33	0.0	-24.19	291.73	2.66	-21.53
CCC1=NC(S(=O)(=O)CC2=NN=C3CCCN23)=N[N-]1	REAL250005015775	1	32	-1.0	-53.44	288.34	2.53	-50.91
CCC1=NC(S(=O)(=O)CC2=NN(CCF)C=C2)=NN1	REAL250005015776	0	33	0.0	-19.45	302.13	1.91	-17.54
CCC1=NC(S(=O)(=O)CC2=NN(CCF)C=C2)=N[N-]1	REAL250005015776	1	32	-1.0	-51.02	298.74	1.77	-49.25
CCC1=NC(S(=O)(=O)CC2=CC(=O)NC(CC)=N2)=NN1	REAL250005015777	0	35	0.0	-21.55	312.33	0.85	-20.70
CCC1=NOC(CS(=O)(=O)C2=NNC(CC)=N2)=C1	REAL250005015778	0	32	0.0	-17.99	289.53	2.12	-15.87
CCC1=NOC(CS(=O)(=O)C2=N[N-]C(CC)=N2)=C1	REAL250005015778	1	31	-1.0	-45.56	286.14	1.99	-43.57
CCC1=NC(S(=O)(=O)CC2=CN=C(OC)C=C2C)=NN1	REAL250005015779	0	36	0.0	-17.02	314.75	0.49	-16.53
CCC1=NC(S(=O)(=O)CC2=CN=C(OC)C=C2C)=N[N-]1	REAL250005015779	1	35	-1.0	-45.52	311.25	0.35	-45.17
CCC1=NC(S(=O)(=O)CC2=CC=C(C)C=C2F)=NN1	REAL250005015780	0	33	0.0	-16.73	297.86	3.93	-12.80
CCC1=NC(S(=O)(=O)CC2=CC=C(C)C=C2F)=N[N-]1	REAL250005015780	1	32	-1.0	-49.14	294.47	3.80	-45.34
CCC1=NC(S(=O)(=O)CC2=NC=CC=C2F)=NN1	REAL250005015781	0	29	0.0	-18.28	271.46	1.41	-16.87
CCC1=NC(S(=O)(=O)CC2=NC=CC=C2F)=N[N-]1	REAL250005015781	1	28	-1.0	-51.46	268.07	1.28	-50.18
CCCN1C=CC(CS(=O)(=O)C2=NNC(CC)=N2)=N1	REAL250005015782	0	36	0.0	-19.85	317.04	2.53	-17.32
CCCN1C=CC(CS(=O)(=O)C2=N[N-]C(CC)=N2)=N1	REAL250005015782	1	35	-1.0	-51.65	313.65	2.39	-49.26
CCC1=NC(S(=O)(=O)CC2=CC=CC(C3CC3)=C2)=NN1	REAL250005015783	0	37	0.0	-15.54	320.35	5.33	-10.21
CCC1=NC(S(=O)(=O)CC2=CC=CC(C3CC3)=C2)=N[N-]1	REAL250005015783	1	36	-1.0	-47.03	316.96	5.19	-41.84
CCC1=NC(S(=O)(=O)CC2=CON=C2COC)=NN1	REAL250005015784	0	33	0.0	-18.35	301.35	0.26	-18.09
CCC1=NC(S(=O)(=O)CC2=CON=C2COC)=N[N-]1	REAL250005015784	1	32	-1.0	-45.76	297.96	0.12	-45.64
CCC1=NC(S(=O)(=O)CCC2=CC=CC(Cl)=C2)=NN1	REAL250005015785	0	33	0.0	-15.20	309.40	4.52	-10.68
CCC1=NC(S(=O)(=O)CCC2=CC=CC(Cl)=C2)=N[N-]1	REAL250005015785	1	32	-1.0	-45.16	305.98	4.39	-40.77
CCC1=NC(S(=O)(=O)CCOC2CCC2)=NN1	REAL250005015786	0	34	0.0	-13.62	293.94	1.64	-11.98
CCC1=NC(S(=O)(=O)CCOC2CCC2)=N[N-]1	REAL250005015786	1	33	-1.0	-43.77	290.52	1.50	-42.27
C=C(Cl)CCCS(=O)(=O)C1=NNC(CC)=N1	REAL250005015787	0	30	0.0	-15.92	284.09	2.86	-13.06
C=C(Cl)CCCS(=O)(=O)C1=N[N-]C(CC)=N1	REAL250005015787	1	29	-1.0	-45.26	280.67	2.73	-42.53
CCC1=NC(S(=O)(=O)CC2=CC(OC)=CC=C2F)=NN1	REAL250005015788	0	34	0.0	-17.24	305.94	2.55	-14.69
CCC1=NC(S(=O)(=O)CC2=CC(OC)=CC=C2F)=N[N-]1	REAL250005015788	1	33	-1.0	-49.58	302.56	2.41	-47.17
CCC1=NC(S(=O)(=O)CC2=C(C)C=NN2C)=NN1	REAL250005015789	0	33	0.0	-17.20	290.67	1.45	-15.75
CCC1=NC(S(=O)(=O)CC2=C(C)C=NN2C)=N[N-]1	REAL250005015789	1	32	-1.0	-44.87	287.28	1.31	-43.56
CCC1=NC(S(=O)(=O)CC2=NN=CN2CC)=NN1	REAL250005015790	0	32	0.0	-22.37	288.05	3.15	-19.22
CCC1=NC(S(=O)(=O)CC2=NN=CN2CC)=N[N-]1	REAL250005015790	1	31	-1.0	-49.82	284.66	3.02	-46.80
CCC1=NC(S(=O)(=O)CC2=CN(C3CC3)N=N2)=NN1	REAL250005015791	0	33	0.0	-22.33	297.64	1.22	-21.11
CCC1=NC(S(=O)(=O)CC2=CN(C3CC3)N=N2)=N[N-]1	REAL250005015791	1	32	-1.0	-51.19	294.29	1.09	-50.10
CCC1=NC(S(=O)(=O)CCC2CCOC2)=NN1	REAL250005015792	0	34	0.0	-16.06	288.34	1.10	-14.96
CCC1=NC(S(=O)(=O)CCC2CCOC2)=N[N-]1	REAL250005015792	1	33	-1.0	-45.64	284.53	0.91	-44.73
CCC1=NC(S(=O)(=O)CC2=CC(C)=NN2C)=NN1	REAL250005015793	0	33	0.0	-18.20	293.50	1.36	-16.84
CCC1=NC(S(=O)(=O)CC2=CC(C)=NN2C)=N[N-]1	REAL250005015793	1	32	-1.0	-45.24	289.59	1.30	-43.94
CCC1=NC(S(=O)(=O)CC2=CON=C2C2CCC2)=NN1	REAL250005015794	0	36	0.0	-17.60	314.86	3.25	-14.35
CCC1=NC(S(=O)(=O)CC2=CON=C2C2CCC2)=N[N-]1	REAL250005015794	1	35	-1.0	-45.01	311.46	3.11	-41.90
CCC1=NC(S(=O)(=O)CC2=CC=CC(Cl)=C2C)=NN1	REAL250005015795	0	33	0.0	-15.21	300.87	4.26	-10.95
CCC1=NC(S(=O)(=O)CC2=CC=CC(Cl)=C2C)=N[N-]1	REAL250005015795	1	32	-1.0	-45.13	297.47	4.11	-41.02
CCC1=NC(S(=O)(=O)CCCC2=NN=CO2)=NN1	REAL250005015796	0	31	0.0	-22.79	284.29	-3.03	-25.82
CCC1=NC(S(=O)(=O)CCCC2=NN=CO2)=N[N-]1	REAL250005015796	1	30	-1.0	-51.27	280.86	-3.17	-54.44
CCC1=NC(S(=O)(=O)CC2=CSC(Cl)=C2)=NN1	REAL250005015797	0	27	0.0	-15.15	278.16	2.77	-12.38
CCC1=NC(S(=O)(=O)CC2=CSC(Cl)=C2)=N[N-]1	REAL250005015797	1	26	-1.0	-43.82	274.77	2.63	-41.19
CCC1=NC(S(=O)(=O)CC2=NC(C)=CC=C2OC)=NN1	REAL250005015798	0	36	0.0	-19.26	316.10	1.37	-17.89
CCC1=NC(S(=O)(=O)CC2=NC(C)=CC=C2OC)=N[N-]1	REAL250005015798	1	35	-1.0	-53.99	312.71	1.24	-52.75
CCC1=CSC(CS(=O)(=O)C2=NNC(CC)=N2)=N1	REAL250005015799	0	32	0.0	-16.74	298.87	1.72	-15.02
CCC1=CSC(CS(=O)(=O)C2=N[N-]C(CC)=N2)=N1	REAL250005015799	1	31	-1.0	-47.20	295.48	1.57	-45.63
CCC1=NC(S(=O)(=O)CC2=CN=C(OC)C(C)=C2)=NN1	REAL250005015800	0	36	0.0	-17.66	318.32	0.65	-17.01
CCC1=NC(S(=O)(=O)CC2=CN=C(OC)C(C)=C2)=N[N-]1	REAL250005015800	1	35	-1.0	-46.23	314.93	0.52	-45.71
CCC1=NC(S(=O)(=O)CC2=NOC(COC)=C2)=NN1	REAL250005015801	0	33	0.0	-19.75	301.72	0.40	-19.35
CCC1=NC(S(=O)(=O)CC2=NOC(COC)=C2)=N[N-]1	REAL250005015801	1	32	-1.0	-48.30	298.33	0.26	-48.04
CCC1=NC(S(=O)(=O)CC2=CON=C2C(C)(C)C)=NN1	REAL250005015802	0	38	0.0	-17.02	314.32	2.88	-14.14
CCC1=NC(S(=O)(=O)CC2=CON=C2C(C)(C)C)=N[N-]1	REAL250005015802	1	37	-1.0	-44.44	310.93	2.74	-41.70
CCC1=CC(CS(=O)(=O)C2=NNC(CC)=N2)=NO1	REAL250005015803	0	32	0.0	-17.94	289.55	2.12	-15.82
CCC1=CC(CS(=O)(=O)C2=N[N-]C(CC)=N2)=NO1	REAL250005015803	1	31	-1.0	-47.83	286.16	1.98	-45.85
CCC1=NC(S(=O)(=O)CC2=CC(C)=NN2)=NN1	REAL250005015804	0	30	0.0	-17.79	272.97	0.15	-17.64
CCC1=NC(S(=O)(=O)CC2=NNC(C)=C2)=NN1	REAL250005015804	1	30	0.0	-18.65	272.97	0.16	-18.49
CCC1=NC(S(=O)(=O)CC2=CC(C3CC3)=NO2)=NN1	REAL250005015805	0	33	0.0	-18.01	298.23	2.88	-15.13
CCC1=NC(S(=O)(=O)CC2=CC(C3CC3)=NO2)=N[N-]1	REAL250005015805	1	32	-1.0	-45.50	294.82	2.74	-42.76
CCC1=NC(S(=O)(=O)CC2=C(C3CCC3)OC=N2)=NN1	REAL250005015806	0	36	0.0	-18.11	314.69	0.67	-17.44
CCC1=NC(S(=O)(=O)CC2=C(C3CCC3)OC=N2)=N[N-]1	REAL250005015806	1	35	-1.0	-49.03	310.98	0.52	-48.51
CCC1=NC(S(=O)(=O)C(C)C2=NNC=N2)=NN1	REAL250005015807	0	29	0.0	-20.14	263.52	0.62	-19.52
CCC1=NC(S(=O)(=O)C(CC)C2=NNC=N2)=NN1	REAL250005015808	0	32	0.0	-19.96	284.23	1.05	-18.91
CCC1=NC(S(=O)(=O)CC2=CC=C(F)N=C2)=NN1	REAL250005015809	0	29	0.0	-18.45	272.40	1.39	-17.06
CCC1=NC(S(=O)(=O)CC2=CC=C(F)N=C2)=N[N-]1	REAL250005015809	1	28	-1.0	-45.11	269.01	1.25	-43.86
CCC1=NC(S(=O)(=O)CC2=CC=NC(COC)=N2)=NN1	REAL250005015810	0	35	0.0	-19.97	316.45	0.12	-19.85
CCC1=NC(S(=O)(=O)CC2=CC=NC(COC)=N2)=N[N-]1	REAL250005015810	1	34	-1.0	-49.20	313.06	-0.02	-49.22
CCC1=NC(S(=O)(=O)CCC2(C#N)CC2)=NN1	REAL250005015811	0	31	0.0	-18.25	282.52	2.62	-15.63
CCC1=NC(S(=O)(=O)CCC2(C#N)CC2)=N[N-]1	REAL250005015811	1	30	-1.0	-50.86	279.09	2.48	-48.38
CCC1=NC(S(=O)(=O)CC2=CC=C(OC)N=C2C)=NN1	REAL250005015812	0	36	0.0	-17.17	312.70	0.54	-16.63
CCC1=NC(S(=O)(=O)CC2=CC=C(OC)N=C2C)=N[N-]1	REAL250005015812	1	35	-1.0	-45.50	309.31	0.40	-45.10
CCC1=NC(S(=O)(=O)CC2=CC(C(C)C)=NN2)=NN1	REAL250005015813	0	36	0.0	-17.39	313.11	1.42	-15.97
CCC1=NC(S(=O)(=O)C2CCN(C)C2=O)=NN1	REAL250005015814	0	31	0.0	-20.35	270.79	0.14	-20.21
CCC1=NC(S(=O)(=O)C2CCN(C)C2=O)=N[N-]1	REAL250005015814	1	30	-1.0	-58.71	266.33	-0.02	-58.73
CCC1=NC(S(=O)(=O)CC2=CC=CC(CC#N)=N2)=NN1	REAL250005015815	0	33	0.0	-27.72	307.98	2.50	-25.22
CCC1=NC(S(=O)(=O)CC2=CC=CC(CC#N)=N2)=N[N-]1	REAL250005015815	1	32	-1.0	-57.42	304.63	2.36	-55.06
CCC1=NC(S(=O)(=O)CC2=CC=NC=N2)=NN1	REAL250005015816	0	28	0.0	-18.07	260.95	1.19	-16.88
CCC1=NC(S(=O)(=O)CC2=CC=NC=N2)=N[N-]1	REAL250005015816	1	27	-1.0	-47.22	257.56	1.05	-46.17
CCC1=NC(S(=O)(=O)CC(O)COC(C)C)=NN1	REAL250005015817	0	37	0.0	-18.64	318.39	-0.97	-19.61
CCC1=NC(S(=O)(=O)CC(O)COC(C)C)=N[N-]1	REAL250005015817	1	36	-1.0	-47.51	314.51	-0.87	-48.38
CCC1=NC(S(=O)(=O)CC2=CC=C(OC)N=C2)=NN1	REAL250005015818	0	33	0.0	-17.75	298.18	-0.07	-17.82
CCC1=NC(S(=O)(=O)CC2=CC=C(OC)N=C2)=N[N-]1	REAL250005015818	1	32	-1.0	-45.94	294.79	-0.21	-46.15
CCC1=NC(S(=O)(=O)CC2=NC=CC=C2OC)=NN1	REAL250005015819	0	33	0.0	-19.17	294.50	0.77	-18.40
CCC1=NC(S(=O)(=O)CC2=NC=CC=C2OC)=N[N-]1	REAL250005015819	1	32	-1.0	-53.36	291.10	0.63	-52.73
CCC1=NC(S(=O)(=O)CC2=CC(C)=CN=C2F)=NN1	REAL250005015820	0	32	0.0	-19.00	292.77	2.02	-16.98
CCC1=NC(S(=O)(=O)CC2=CC(C)=CN=C2F)=N[N-]1	REAL250005015820	1	31	-1.0	-49.87	289.38	1.88	-47.99
CCC1=NC(S(=O)(=O)CC2=CN=C(F)C=C2C)=NN1	REAL250005015821	0	32	0.0	-17.42	288.97	1.96	-15.46
CCC1=NC(S(=O)(=O)CC2=CN=C(F)C=C2C)=N[N-]1	REAL250005015821	1	31	-1.0	-44.36	283.83	1.90	-42.46
CCC1=NC(S(=O)(=O)CC2=C(C)OC(C)=N2)=NN1	REAL250005015822	0	32	0.0	-19.04	288.26	-0.72	-19.76
CCC1=NC(S(=O)(=O)CC2=C(C)OC(C)=N2)=N[N-]1	REAL250005015822	1	31	-1.0	-48.84	285.25	-0.77	-49.61
CCC1=NC(S(=O)(=O)CC2=CC=C(OC)C=C2F)=NN1	REAL250005015823	0	34	0.0	-17.59	305.95	2.56	-15.03
CCC1=NC(S(=O)(=O)CC2=CC=C(OC)C=C2F)=N[N-]1	REAL250005015823	1	33	-1.0	-48.97	302.55	2.42	-46.55
CCC1=NC(S(=O)(=O)CC2=CC(C)=NC(OC)=N2)=NN1	REAL250005015824	0	35	0.0	-20.67	314.81	-1.55	-22.22
CCC1=NC(S(=O)(=O)CC2=CC(C)=NC(OC)=N2)=N[N-]1	REAL250005015824	1	34	-1.0	-49.29	311.42	-1.69	-50.98
COCC1=NN=C(S(=O)(=O)CC2=CC=CC(OC)=C2)[N-]1	REAL250005015825	0	34	-1.0	-49.95	308.88	0.82	-49.13
COCC1=N[N-]C(S(=O)(=O)CC2=CC=CC(OC)=C2)=N1	REAL250005015825	1	34	-1.0	-50.38	309.46	0.74	-49.64
COCC1=NC(S(=O)(=O)CC2=CC=CC(OC)=C2)=N[N-]1	REAL250005015825	1	34	-1.0	-50.42	309.43	0.74	-49.68
COCC1=NN=C(S(=O)(=O)CC2=CC(C)=NO2)[N-]1	REAL250005015826	0	29	-1.0	-47.31	276.30	-0.31	-47.62
COCC1=N[N-]C(S(=O)(=O)CC2=CC(C)=NO2)=N1	REAL250005015826	1	29	-1.0	-47.96	276.88	-0.40	-48.36
COCC1=NC(S(=O)(=O)CC2=CC(C)=NO2)=N[N-]1	REAL250005015826	1	29	-1.0	-47.99	276.85	-0.39	-48.38
COCC1=NN=C(S(=O)(=O)CC2=CC(C)=CC=C2C)[N-]1	REAL250005015827	0	36	-1.0	-48.35	316.59	2.77	-45.58
COCC1=N[N-]C(S(=O)(=O)CC2=CC(C)=CC=C2C)=N1	REAL250005015827	1	36	-1.0	-48.81	317.16	2.69	-46.12
COCC1=NC(S(=O)(=O)CC2=CC(C)=CC=C2C)=N[N-]1	REAL250005015827	1	36	-1.0	-48.78	317.13	2.70	-46.08
COCC1=NN=C(S(=O)(=O)CC2=CC=CC=C2C)[N-]1	REAL250005015828	0	33	-1.0	-48.37	293.66	2.17	-46.20
COCC1=N[N-]C(S(=O)(=O)CC2=CC=CC=C2C)=N1	REAL250005015828	1	33	-1.0	-48.89	294.24	2.09	-46.80
COCC1=NC(S(=O)(=O)CC2=CC=CC=C2C)=N[N-]1	REAL250005015828	1	33	-1.0	-48.89	294.21	2.10	-46.79
COCC1=NN=C(S(=O)(=O)CC2=CC=CC(F)=C2)[N-]1	REAL250005015829	0	30	-1.0	-47.54	285.79	1.60	-45.94
COCC1=N[N-]C(S(=O)(=O)CC2=CC=CC(F)=C2)=N1	REAL250005015829	1	30	-1.0	-47.99	286.36	1.52	-46.47
COCC1=NC(S(=O)(=O)CC2=CC=CC(F)=C2)=N[N-]1	REAL250005015829	1	30	-1.0	-48.04	286.33	1.52	-46.52
CCCCNC(=O)CS(=O)(=O)C1=NN=C(COC)[N-]1	REAL250005015830	0	36	-1.0	-51.58	321.89	-1.57	-53.15
CCCCNC(=O)CS(=O)(=O)C1=NC(COC)=N[N-]1	REAL250005015830	1	36	-1.0	-52.12	322.46	-1.65	-53.77
CCCCNC(=O)CS(=O)(=O)C1=N[N-]C(COC)=N1	REAL250005015830	1	36	-1.0	-52.10	322.43	-1.64	-53.74
COCC1=NN=C(S(=O)(=O)CC(=O)NCC(C)C)[N-]1	REAL250005015831	0	36	-1.0	-51.48	319.27	-1.60	-53.08
COCC1=N[N-]C(S(=O)(=O)CC(=O)NCC(C)C)=N1	REAL250005015831	1	36	-1.0	-51.91	319.84	-1.68	-53.59
COCC1=NC(S(=O)(=O)CC(=O)NCC(C)C)=N[N-]1	REAL250005015831	1	36	-1.0	-51.95	319.81	-1.67	-53.62
CCCNC(=O)CS(=O)(=O)C1=NN=C(COC)[N-]1	REAL250005015832	0	33	-1.0	-51.80	300.39	-2.34	-54.14
CCCNC(=O)CS(=O)(=O)C1=NC(COC)=N[N-]1	REAL250005015832	1	33	-1.0	-52.30	300.97	-2.43	-54.73
CCCNC(=O)CS(=O)(=O)C1=N[N-]C(COC)=N1	REAL250005015832	1	33	-1.0	-52.30	300.93	-2.41	-54.71
COCC1=NN=C(S(=O)(=O)CC2=CC=CC=C2OC)[N-]1	REAL250005015833	0	34	-1.0	-52.08	307.55	0.90	-51.18
COCC1=N[N-]C(S(=O)(=O)CC2=CC=CC=C2OC)=N1	REAL250005015833	1	34	-1.0	-52.61	308.13	0.82	-51.79
COCC1=NC(S(=O)(=O)CC2=CC=CC=C2OC)=N[N-]1	REAL250005015833	1	34	-1.0	-52.67	308.10	0.82	-51.85
COCC1=NN=C(S(=O)(=O)CC2=CC=CC(C)=C2)[N-]1	REAL250005015834	0	33	-1.0	-48.46	300.78	2.20	-46.26
COCC1=N[N-]C(S(=O)(=O)CC2=CC=CC(C)=C2)=N1	REAL250005015834	1	33	-1.0	-48.96	301.36	2.11	-46.85
COCC1=NC(S(=O)(=O)CC2=CC=CC(C)=C2)=N[N-]1	REAL250005015834	1	33	-1.0	-49.03	301.33	2.12	-46.91
COCC1=NN=C(S(=O)(=O)CC(=O)N2CCCC2)[N-]1	REAL250005015835	0	34	-1.0	-52.83	302.98	-0.68	-53.51
COCC1=N[N-]C(S(=O)(=O)CC(=O)N2CCCC2)=N1	REAL250005015835	1	34	-1.0	-53.19	303.56	-0.76	-53.95
COCC1=NC(S(=O)(=O)CC(=O)N2CCCC2)=N[N-]1	REAL250005015835	1	34	-1.0	-53.23	303.53	-0.76	-53.99
COCC1=NN=C(S(=O)(=O)CC2=C(C)ON=C2C)[N-]1	REAL250005015836	0	32	-1.0	-46.06	296.02	0.31	-45.75
COCC1=N[N-]C(S(=O)(=O)CC2=C(C)ON=C2C)=N1	REAL250005015836	1	32	-1.0	-46.72	296.60	0.23	-46.49
COCC1=NC(S(=O)(=O)CC2=C(C)ON=C2C)=N[N-]1	REAL250005015836	1	32	-1.0	-46.70	296.57	0.24	-46.46
COCC1=NN=C(S(=O)(=O)C(C)C(=O)N(C)C)[N-]1	REAL250005015837	0	33	-1.0	-52.22	290.60	-1.49	-53.71
COCC1=N[N-]C(S(=O)(=O)C(C)C(=O)N(C)C)=N1	REAL250005015837	1	33	-1.0	-52.53	291.11	-1.56	-54.09
COCC1=NC(S(=O)(=O)C(C)C(=O)N(C)C)=N[N-]1	REAL250005015837	1	33	-1.0	-52.70	291.08	-1.55	-54.25
COCC1=NN=C(S(=O)(=O)CC2=NOC(C)=N2)[N-]1	REAL250005015838	0	28	-1.0	-50.38	270.95	-3.03	-53.41
COCC1=N[N-]C(S(=O)(=O)CC2=NOC(C)=N2)=N1	REAL250005015838	1	28	-1.0	-50.80	271.53	-3.12	-53.92
COCC1=NC(S(=O)(=O)CC2=NOC(C)=N2)=N[N-]1	REAL250005015838	1	28	-1.0	-50.87	271.49	-3.11	-53.98
CCNC(=O)CCS(=O)(=O)C1=NN=C(COC)[N-]1	REAL250005015839	0	33	-1.0	-51.21	300.56	-2.30	-53.51
CCNC(=O)CCS(=O)(=O)C1=NC(COC)=N[N-]1	REAL250005015839	1	33	-1.0	-51.80	301.14	-2.39	-54.19
CCNC(=O)CCS(=O)(=O)C1=N[N-]C(COC)=N1	REAL250005015839	1	33	-1.0	-51.85	301.11	-2.37	-54.22
COCC1=NN=C(S(=O)(=O)CCCC(=O)N(C)C)[N-]1	REAL250005015840	0	36	-1.0	-54.04	319.00	-0.42	-54.46
COCC1=N[N-]C(S(=O)(=O)CCCC(=O)N(C)C)=N1	REAL250005015840	1	36	-1.0	-54.61	319.57	-0.50	-55.11
COCC1=NC(S(=O)(=O)CCCC(=O)N(C)C)=N[N-]1	REAL250005015840	1	36	-1.0	-54.61	319.54	-0.49	-55.10
COCC1=NN=C(S(=O)(=O)CC2CCCO2)[N-]1	REAL250005015841	0	31	-1.0	-50.75	275.42	-0.85	-51.60
COCC1=N[N-]C(S(=O)(=O)CC2CCCO2)=N1	REAL250005015841	1	31	-1.0	-51.29	276.00	-0.93	-52.22
COCC1=NC(S(=O)(=O)CC2CCCO2)=N[N-]1	REAL250005015841	1	31	-1.0	-51.33	275.97	-0.91	-52.24
COCC1=NN=C(S(=O)(=O)CCOC2=CC=CC=C2)[N-]1	REAL250005015842	0	34	-1.0	-46.05	309.34	1.11	-44.94
COCC1=N[N-]C(S(=O)(=O)CCOC2=CC=CC=C2)=N1	REAL250005015842	1	34	-1.0	-46.53	309.92	1.03	-45.50
COCC1=NC(S(=O)(=O)CCOC2=CC=CC=C2)=N[N-]1	REAL250005015842	1	34	-1.0	-46.58	309.89	1.03	-45.55
COCC1=NN=C(S(=O)(=O)CC2=NC(C3CC3)=NO2)[N-]1	REAL250005015843	0	32	-1.0	-45.88	302.34	-1.38	-47.26
COCC1=N[N-]C(S(=O)(=O)CC2=NC(C3CC3)=NO2)=N1	REAL250005015843	1	32	-1.0	-46.28	302.91	-1.46	-47.74
COCC1=NC(S(=O)(=O)CC2=NC(C3CC3)=NO2)=N[N-]1	REAL250005015843	1	32	-1.0	-46.33	302.88	-1.45	-47.78
COCC1=NN=C(S(=O)(=O)C(C)C(=O)NC2CC2)[N-]1	REAL250005015844	0	34	-1.0	-51.44	307.06	-1.32	-52.76
COCC1=N[N-]C(S(=O)(=O)C(C)C(=O)NC2CC2)=N1	REAL250005015844	1	34	-1.0	-51.93	307.64	-1.41	-53.34
COCC1=NC(S(=O)(=O)C(C)C(=O)NC2CC2)=N[N-]1	REAL250005015844	1	34	-1.0	-51.95	307.57	-1.40	-53.35
COCC1=NN=C(S(=O)(=O)CC2=NOC(C)=C2)[N-]1	REAL250005015845	0	29	-1.0	-49.93	276.30	-0.37	-50.30
COCC1=N[N-]C(S(=O)(=O)CC2=NOC(C)=C2)=N1	REAL250005015845	1	29	-1.0	-50.57	276.88	-0.45	-51.02
COCC1=NC(S(=O)(=O)CC2=NOC(C)=C2)=N[N-]1	REAL250005015845	1	29	-1.0	-50.57	276.85	-0.44	-51.01
CNC(=O)C(C)S(=O)(=O)C1=NN=C(COC)[N-]1	REAL250005015846	0	30	-1.0	-52.18	275.46	-3.02	-55.20
CNC(=O)C(C)S(=O)(=O)C1=NC(COC)=N[N-]1	REAL250005015846	1	30	-1.0	-52.66	276.04	-3.12	-55.78
CNC(=O)C(C)S(=O)(=O)C1=N[N-]C(COC)=N1	REAL250005015846	1	30	-1.0	-52.72	275.97	-3.10	-55.82
COCC1=NN=C(S(=O)(=O)CC2=NC(C)=NO2)[N-]1	REAL250005015847	0	28	-1.0	-45.48	270.95	-2.89	-48.37
COCC1=N[N-]C(S(=O)(=O)CC2=NC(C)=NO2)=N1	REAL250005015847	1	28	-1.0	-45.98	271.53	-2.97	-48.95
COCC1=NC(S(=O)(=O)CC2=NC(C)=NO2)=N[N-]1	REAL250005015847	1	28	-1.0	-46.05	271.49	-2.96	-49.01
COCC1=NN=C(S(=O)(=O)CC(=O)N(C)C)[N-]1	REAL250005015848	0	30	-1.0	-52.57	274.80	-1.96	-54.53
COCC1=N[N-]C(S(=O)(=O)CC(=O)N(C)C)=N1	REAL250005015848	1	30	-1.0	-52.98	275.37	-2.04	-55.02
COCC1=NC(S(=O)(=O)CC(=O)N(C)C)=N[N-]1	REAL250005015848	1	30	-1.0	-53.01	275.34	-2.03	-55.04
CCC(C)NC(=O)CS(=O)(=O)C1=NN=C(COC)[N-]1	REAL250005015849	0	36	-1.0	-52.39	320.15	-1.34	-53.73
CCC(C)NC(=O)CS(=O)(=O)C1=NC(COC)=N[N-]1	REAL250005015849	1	36	-1.0	-52.76	320.72	-1.42	-54.18
CCC(C)NC(=O)CS(=O)(=O)C1=N[N-]C(COC)=N1	REAL250005015849	1	36	-1.0	-52.81	320.69	-1.41	-54.22
CCN(CC)C(=O)CS(=O)(=O)C1=NN=C(COC)[N-]1	REAL250005015850	0	36	-1.0	-52.56	316.95	-0.04	-52.60
CCN(CC)C(=O)CS(=O)(=O)C1=NC(COC)=N[N-]1	REAL250005015850	1	36	-1.0	-52.97	317.53	-0.12	-53.09
CCN(CC)C(=O)CS(=O)(=O)C1=N[N-]C(COC)=N1	REAL250005015850	1	36	-1.0	-52.98	317.49	-0.11	-53.09
CCNC(=O)CS(=O)(=O)C1=NN=C(COC)[N-]1	REAL250005015851	0	30	-1.0	-52.07	278.89	-3.11	-55.18
CCNC(=O)CS(=O)(=O)C1=NC(COC)=N[N-]1	REAL250005015851	1	30	-1.0	-52.48	279.47	-3.19	-55.67
CCNC(=O)CS(=O)(=O)C1=N[N-]C(COC)=N1	REAL250005015851	1	30	-1.0	-52.57	279.44	-3.17	-55.74
CCC1=NOC(CS(=O)(=O)C2=NN=C(COC)[N-]2)=N1	REAL250005015852	0	31	-1.0	-45.41	292.44	-2.28	-47.69
CCC1=NOC(CS(=O)(=O)C2=NC(COC)=N[N-]2)=N1	REAL250005015852	1	31	-1.0	-45.94	293.01	-2.36	-48.30
CCC1=NOC(CS(=O)(=O)C2=N[N-]C(COC)=N2)=N1	REAL250005015852	1	31	-1.0	-46.00	292.98	-2.36	-48.36
COCC1=NN=C(S(=O)(=O)CC(=O)NCC2CC2)[N-]1	REAL250005015853	0	34	-1.0	-51.56	310.44	-1.55	-53.11
COCC1=N[N-]C(S(=O)(=O)CC(=O)NCC2CC2)=N1	REAL250005015853	1	34	-1.0	-52.00	311.01	-1.63	-53.63
COCC1=NC(S(=O)(=O)CC(=O)NCC2CC2)=N[N-]1	REAL250005015853	1	34	-1.0	-52.05	310.98	-1.62	-53.67
COCC1=NN=C(S(=O)(=O)C(C)C2=NC(C)=NO2)[N-]1	REAL250005015854	0	31	-1.0	-43.92	289.19	-2.49	-46.41
COCC1=N[N-]C(S(=O)(=O)C(C)C2=NC(C)=NO2)=N1	REAL250005015854	1	31	-1.0	-44.35	289.78	-2.58	-46.93
COCC1=NC(S(=O)(=O)C(C)C2=NC(C)=NO2)=N[N-]1	REAL250005015854	1	31	-1.0	-44.39	289.71	-2.55	-46.94
COCC1=NN=C(S(=O)(=O)CC(=O)NC2CC2)[N-]1	REAL250005015855	0	31	-1.0	-52.05	289.00	-2.23	-54.28
COCC1=N[N-]C(S(=O)(=O)CC(=O)NC2CC2)=N1	REAL250005015855	1	31	-1.0	-52.43	289.58	-2.32	-54.75
COCC1=NC(S(=O)(=O)CC(=O)NC2CC2)=N[N-]1	REAL250005015855	1	31	-1.0	-52.51	289.55	-2.31	-54.82
COCC1=NN=C(S(=O)(=O)CC2=CC=NO2)[N-]1	REAL250005015856	0	26	-1.0	-46.97	254.34	-0.92	-47.89
COCC1=N[N-]C(S(=O)(=O)CC2=CC=NO2)=N1	REAL250005015856	1	26	-1.0	-47.39	254.92	-1.00	-48.39
COCC1=NC(S(=O)(=O)CC2=CC=NO2)=N[N-]1	REAL250005015856	1	26	-1.0	-47.48	254.89	-0.99	-48.47
CCCNC(=O)C(C)S(=O)(=O)C1=NN=C(COC)[N-]1	REAL250005015857	0	36	-1.0	-51.31	318.44	-1.41	-52.72
CCCNC(=O)C(C)S(=O)(=O)C1=NC(COC)=N[N-]1	REAL250005015857	1	36	-1.0	-51.70	319.03	-1.51	-53.21
CCCNC(=O)C(C)S(=O)(=O)C1=N[N-]C(COC)=N1	REAL250005015857	1	36	-1.0	-51.73	318.96	-1.49	-53.22
COCC1=NN=C(S(=O)(=O)CCCC2=CC=CC=C2)[N-]1	REAL250005015858	0	36	-1.0	-47.62	322.37	3.09	-44.53
COCC1=N[N-]C(S(=O)(=O)CCCC2=CC=CC=C2)=N1	REAL250005015858	1	36	-1.0	-48.18	322.94	3.01	-45.17
COCC1=NC(S(=O)(=O)CCCC2=CC=CC=C2)=N[N-]1	REAL250005015858	1	36	-1.0	-48.22	322.91	3.01	-45.21
COCC1=NN=C(S(=O)(=O)CC2=CC=C(C#N)C=C2)[N-]1	REAL250005015859	0	31	-1.0	-47.21	300.22	1.92	-45.29
COCC1=N[N-]C(S(=O)(=O)CC2=CC=C(C#N)C=C2)=N1	REAL250005015859	1	31	-1.0	-47.81	300.81	1.83	-45.98
COCC1=NC(S(=O)(=O)CC2=CC=C(C#N)C=C2)=N[N-]1	REAL250005015859	1	31	-1.0	-47.85	300.78	1.84	-46.01
COCC1=NN=C(S(=O)(=O)CC2=CC=C(C)C=C2)[N-]1	REAL250005015860	0	33	-1.0	-48.38	300.78	2.21	-46.17
COCC1=N[N-]C(S(=O)(=O)CC2=CC=C(C)C=C2)=N1	REAL250005015860	1	33	-1.0	-48.87	301.36	2.12	-46.75
COCC1=NC(S(=O)(=O)CC2=CC=C(C)C=C2)=N[N-]1	REAL250005015860	1	33	-1.0	-48.87	301.33	2.13	-46.74
COCC1=NN=C(S(=O)(=O)CC(=O)NC(C)C)[N-]1	REAL250005015861	0	33	-1.0	-52.46	299.52	-2.30	-54.76
COCC1=N[N-]C(S(=O)(=O)CC(=O)NC(C)C)=N1	REAL250005015861	1	33	-1.0	-52.83	300.09	-2.39	-55.22
COCC1=NC(S(=O)(=O)CC(=O)NC(C)C)=N[N-]1	REAL250005015861	1	33	-1.0	-52.91	300.06	-2.38	-55.29
COCC1=NN=C(S(=O)(=O)CC2=CC=CC=C2F)[N-]1	REAL250005015862	0	30	-1.0	-50.71	284.68	1.55	-49.16
COCC1=N[N-]C(S(=O)(=O)CC2=CC=CC=C2F)=N1	REAL250005015862	1	30	-1.0	-51.11	285.25	1.47	-49.64
COCC1=NC(S(=O)(=O)CC2=CC=CC=C2F)=N[N-]1	REAL250005015862	1	30	-1.0	-51.19	285.22	1.48	-49.71
COCC1=NN=C(S(=O)(=O)CC2=CC=C(F)C=C2)[N-]1	REAL250005015863	0	30	-1.0	-46.11	285.78	1.60	-44.51
COCC1=N[N-]C(S(=O)(=O)CC2=CC=C(F)C=C2)=N1	REAL250005015863	1	30	-1.0	-46.63	286.36	1.52	-45.11
COCC1=NC(S(=O)(=O)CC2=CC=C(F)C=C2)=N[N-]1	REAL250005015863	1	30	-1.0	-46.71	286.33	1.52	-45.19
COCC1=NN=C(S(=O)(=O)C(C)C2=CC=C(F)C=C2)[N-]1	REAL250005015864	0	33	-1.0	-45.70	299.08	2.01	-43.69
COCC1=N[N-]C(S(=O)(=O)C(C)C2=CC=C(F)C=C2)=N1	REAL250005015864	1	33	-1.0	-46.26	299.66	1.91	-44.35
COCC1=NC(S(=O)(=O)C(C)C2=CC=C(F)C=C2)=N[N-]1	REAL250005015864	1	33	-1.0	-46.30	299.59	1.93	-44.37
COCC1=NN=C(S(=O)(=O)CC2=NN=NN2C2CC2)[N-]1	REAL250005015865	0	32	-1.0	-47.24	300.39	-0.88	-48.12
COCC1=N[N-]C(S(=O)(=O)CC2=NN=NN2C2CC2)=N1	REAL250005015865	1	32	-1.0	-48.02	300.97	-0.97	-48.99
COCC1=NC(S(=O)(=O)CC2=NN=NN2C2CC2)=N[N-]1	REAL250005015865	1	32	-1.0	-48.02	300.94	-0.96	-48.98
CNC(=O)CCCS(=O)(=O)C1=NN=C(COC)[N-]1	REAL250005015866	0	33	-1.0	-54.26	300.57	-2.38	-56.64
CNC(=O)CCCS(=O)(=O)C1=NC(COC)=N[N-]1	REAL250005015866	1	33	-1.0	-54.75	301.15	-2.47	-57.22
CNC(=O)CCCS(=O)(=O)C1=N[N-]C(COC)=N1	REAL250005015866	1	33	-1.0	-54.80	301.12	-2.45	-57.25
COCC1=NN=C(S(=O)(=O)C(C)C2=CC=CC=C2F)[N-]1	REAL250005015867	0	33	-1.0	-48.52	298.83	2.10	-46.42
COCC1=N[N-]C(S(=O)(=O)C(C)C2=CC=CC=C2F)=N1	REAL250005015867	1	33	-1.0	-49.03	299.30	2.02	-47.01
COCC1=NC(S(=O)(=O)C(C)C2=CC=CC=C2F)=N[N-]1	REAL250005015867	1	33	-1.0	-49.09	299.27	2.03	-47.06
CCCCOCCS(=O)(=O)C1=NN=C(COC)[N-]1	REAL250005015868	0	36	-1.0	-44.94	317.99	0.12	-44.82
CCCCOCCS(=O)(=O)C1=NC(COC)=N[N-]1	REAL250005015868	1	36	-1.0	-45.42	318.57	0.04	-45.38
CCCCOCCS(=O)(=O)C1=N[N-]C(COC)=N1	REAL250005015868	1	36	-1.0	-45.45	318.53	0.05	-45.40
COCC1=NN=C(S(=O)(=O)CC2=CSC(C)=N2)[N-]1	REAL250005015869	0	29	-1.0	-50.16	285.96	-0.79	-50.95
COCC1=N[N-]C(S(=O)(=O)CC2=CSC(C)=N2)=N1	REAL250005015869	1	29	-1.0	-50.50	286.54	-0.87	-51.37
COCC1=NC(S(=O)(=O)CC2=CSC(C)=N2)=N[N-]1	REAL250005015869	1	29	-1.0	-50.54	286.51	-0.86	-51.40
COCC1=NN=C(S(=O)(=O)CC(=O)N2CCC2)[N-]1	REAL250005015870	0	31	-1.0	-54.45	286.62	-1.49	-55.94
COCC1=N[N-]C(S(=O)(=O)CC(=O)N2CCC2)=N1	REAL250005015870	1	31	-1.0	-54.81	287.20	-1.57	-56.38
COCC1=NC(S(=O)(=O)CC(=O)N2CCC2)=N[N-]1	REAL250005015870	1	31	-1.0	-54.92	287.17	-1.56	-56.48
COCC1=NN=C(S(=O)(=O)CCOCCC(C)C)[N-]1	REAL250005015871	0	39	-1.0	-44.86	335.56	0.63	-44.23
COCC1=N[N-]C(S(=O)(=O)CCOCCC(C)C)=N1	REAL250005015871	1	39	-1.0	-45.35	336.13	0.55	-44.80
COCC1=NC(S(=O)(=O)CCOCCC(C)C)=N[N-]1	REAL250005015871	1	39	-1.0	-45.36	336.10	0.56	-44.80
COCC1=NN=C(S(=O)(=O)CC(=O)N(C)C2CC2)[N-]1	REAL250005015872	0	34	-1.0	-52.92	303.27	-0.51	-53.43
COCC1=N[N-]C(S(=O)(=O)CC(=O)N(C)C2CC2)=N1	REAL250005015872	1	34	-1.0	-53.27	303.84	-0.59	-53.86
COCC1=NC(S(=O)(=O)CC(=O)N(C)C2CC2)=N[N-]1	REAL250005015872	1	34	-1.0	-53.34	303.81	-0.59	-53.93
COCC1=NN=C(S(=O)(=O)CC2=NOC(C3CC3)=N2)[N-]1	REAL250005015873	0	32	-1.0	-49.62	302.57	-1.48	-51.10
COCC1=N[N-]C(S(=O)(=O)CC2=NOC(C3CC3)=N2)=N1	REAL250005015873	1	32	-1.0	-50.02	303.15	-1.56	-51.58
COCC1=NC(S(=O)(=O)CC2=NOC(C3CC3)=N2)=N[N-]1	REAL250005015873	1	32	-1.0	-50.10	303.12	-1.56	-51.66
CCC1=NC(CS(=O)(=O)C2=NN=C(COC)[N-]2)=NO1	REAL250005015874	0	31	-1.0	-49.49	292.43	-2.27	-51.76
CCC1=NC(CS(=O)(=O)C2=NC(COC)=N[N-]2)=NO1	REAL250005015874	1	31	-1.0	-49.84	293.01	-2.35	-52.19
CCC1=NC(CS(=O)(=O)C2=N[N-]C(COC)=N2)=NO1	REAL250005015874	1	31	-1.0	-49.90	292.98	-2.34	-52.24
COCC1=NN=C(S(=O)(=O)CCN2C=CC=N2)[N-]1	REAL250005015875	0	30	-1.0	-49.15	281.86	-0.50	-49.65
COCC1=N[N-]C(S(=O)(=O)CCN2C=CC=N2)=N1	REAL250005015875	1	30	-1.0	-49.80	282.44	-0.58	-50.38
COCC1=NC(S(=O)(=O)CCN2C=CC=N2)=N[N-]1	REAL250005015875	1	30	-1.0	-49.85	282.41	-0.58	-50.43
CCN(C)C(=O)CS(=O)(=O)C1=NN=C(COC)[N-]1	REAL250005015876	0	33	-1.0	-52.99	296.98	-0.95	-53.94
CCN(C)C(=O)CS(=O)(=O)C1=NC(COC)=N[N-]1	REAL250005015876	1	33	-1.0	-53.38	297.56	-1.04	-54.42
CCN(C)C(=O)CS(=O)(=O)C1=N[N-]C(COC)=N1	REAL250005015876	1	33	-1.0	-53.44	297.53	-1.02	-54.46
COCC1=NN=C(S(=O)(=O)C(C)C2=NN=C(C)O2)[N-]1	REAL250005015877	0	31	-1.0	-49.18	290.14	-5.05	-54.23
COCC1=N[N-]C(S(=O)(=O)C(C)C2=NN=C(C)O2)=N1	REAL250005015877	1	31	-1.0	-49.58	290.74	-5.13	-54.71
COCC1=NC(S(=O)(=O)C(C)C2=NN=C(C)O2)=N[N-]1	REAL250005015877	1	31	-1.0	-49.66	290.65	-5.10	-54.76
COCC1=NN=C(S(=O)(=O)CC2=CC=CC=N2)[N-]1	REAL250005015878	0	29	-1.0	-51.33	274.36	-0.31	-51.64
COCC1=N[N-]C(S(=O)(=O)CC2=CC=CC=N2)=N1	REAL250005015878	1	29	-1.0	-51.60	274.94	-0.40	-52.00
COCC1=NC(S(=O)(=O)CC2=CC=CC=N2)=N[N-]1	REAL250005015878	1	29	-1.0	-51.69	274.91	-0.39	-52.08
COCC1=NN=C(S(=O)(=O)CC2CCOC2)[N-]1	REAL250005015879	0	31	-1.0	-46.60	273.67	-1.34	-47.94
COCC1=N[N-]C(S(=O)(=O)CC2CCOC2)=N1	REAL250005015879	1	31	-1.0	-47.22	274.25	-1.42	-48.64
COCC1=NC(S(=O)(=O)CC2CCOC2)=N[N-]1	REAL250005015879	1	31	-1.0	-47.18	274.22	-1.41	-48.59
COCC1=NN=C(S(=O)(=O)CC2=NN=NN2C)[N-]1	REAL250005015880	0	28	-1.0	-47.40	268.64	-2.52	-49.92
COCC1=N[N-]C(S(=O)(=O)CC2=NN=NN2C)=N1	REAL250005015880	1	28	-1.0	-48.25	269.22	-2.61	-50.86
COCC1=NC(S(=O)(=O)CC2=NN=NN2C)=N[N-]1	REAL250005015880	1	28	-1.0	-48.18	269.19	-2.60	-50.78
COCC1=NN=C(S(=O)(=O)CCCS(N)(=O)=O)[N-]1	REAL250005015881	0	31	-1.0	-56.41	297.83	-5.72	-62.13
COCC1=N[N-]C(S(=O)(=O)CCCS(N)(=O)=O)=N1	REAL250005015881	1	31	-1.0	-56.92	298.41	-5.80	-62.72
COCC1=NC(S(=O)(=O)CCCS(N)(=O)=O)=N[N-]1	REAL250005015881	1	31	-1.0	-56.95	298.38	-5.79	-62.74
COCC1=NN=C(S(=O)(=O)CCCCC#N)[N-]1	REAL250005015882	0	30	-1.0	-51.62	283.35	0.58	-51.04
COCC1=N[N-]C(S(=O)(=O)CCCCC#N)=N1	REAL250005015882	1	30	-1.0	-52.11	283.84	0.51	-51.60
COCC1=NC(S(=O)(=O)CCCCC#N)=N[N-]1	REAL250005015882	1	30	-1.0	-52.15	283.84	0.51	-51.64
COCC1=NN=C(S(=O)(=O)CCCS(C)(=O)=O)[N-]1	REAL250005015883	0	32	-1.0	-58.08	304.60	-3.17	-61.25
COCC1=N[N-]C(S(=O)(=O)CCCS(C)(=O)=O)=N1	REAL250005015883	1	32	-1.0	-58.68	305.18	-3.25	-61.93
COCC1=NC(S(=O)(=O)CCCS(C)(=O)=O)=N[N-]1	REAL250005015883	1	32	-1.0	-58.69	305.15	-3.24	-61.93
COCC1=NN=C(S(=O)(=O)CC2=CC(C)=CC(C)=C2)[N-]1	REAL250005015884	0	36	-1.0	-48.67	322.19	2.85	-45.82
COCC1=N[N-]C(S(=O)(=O)CC2=CC(C)=CC(C)=C2)=N1	REAL250005015884	1	36	-1.0	-49.16	322.77	2.77	-46.39
COCC1=NC(S(=O)(=O)CC2=CC(C)=CC(C)=C2)=N[N-]1	REAL250005015884	1	36	-1.0	-49.14	322.74	2.78	-46.36
COCC1=NN=C(S(=O)(=O)CC2=CC=CC(C#N)=C2)[N-]1	REAL250005015885	0	31	-1.0	-49.37	300.23	1.91	-47.46
COCC1=N[N-]C(S(=O)(=O)CC2=CC=CC(C#N)=C2)=N1	REAL250005015885	1	31	-1.0	-49.83	300.84	1.82	-48.01
COCC1=NC(S(=O)(=O)CC2=CC=CC(C#N)=C2)=N[N-]1	REAL250005015885	1	31	-1.0	-49.90	300.80	1.83	-48.07
CCC(C1=CC=CC=C1)S(=O)(=O)C1=NN=C(COC)[N-]1	REAL250005015886	0	36	-1.0	-48.41	313.86	2.63	-45.78
CCC(C1=CC=CC=C1)S(=O)(=O)C1=NC(COC)=N[N-]1	REAL250005015886	1	36	-1.0	-48.88	314.36	2.55	-46.33
CCC(C1=CC=CC=C1)S(=O)(=O)C1=N[N-]C(COC)=N1	REAL250005015886	1	36	-1.0	-48.99	314.36	2.56	-46.43
COCC1=NN=C(S(=O)(=O)CC2=NN(C(C)C)C=C2)[N-]1	REAL250005015887	0	36	-1.0	-53.15	322.48	0.59	-52.56
COCC1=N[N-]C(S(=O)(=O)CC2=NN(C(C)C)C=C2)=N1	REAL250005015887	1	36	-1.0	-53.64	323.05	0.51	-53.13
COCC1=NC(S(=O)(=O)CC2=NN(C(C)C)C=C2)=N[N-]1	REAL250005015887	1	36	-1.0	-53.72	323.02	0.52	-53.20
COCC1=NN=C(S(=O)(=O)CC2=C(C)C=CC=C2C)[N-]1	REAL250005015888	0	36	-1.0	-48.26	309.51	2.74	-45.52
COCC1=N[N-]C(S(=O)(=O)CC2=C(C)C=CC=C2C)=N1	REAL250005015888	1	36	-1.0	-48.71	310.08	2.66	-46.05
COCC1=NC(S(=O)(=O)CC2=C(C)C=CC=C2C)=N[N-]1	REAL250005015888	1	36	-1.0	-48.79	310.05	2.67	-46.12
COCCCCS(=O)(=O)C1=NN=C(COC)[N-]1	REAL250005015889	0	33	-1.0	-47.11	296.13	-0.86	-47.97
COCCCCS(=O)(=O)C1=NC(COC)=N[N-]1	REAL250005015889	1	33	-1.0	-47.72	296.71	-0.95	-48.67
COCCCCS(=O)(=O)C1=N[N-]C(COC)=N1	REAL250005015889	1	33	-1.0	-47.68	296.68	-0.93	-48.61
COCC1=NN=C(S(=O)(=O)C(C)C2=CC=CC=C2)[N-]1	REAL250005015890	0	33	-1.0	-48.28	293.41	1.96	-46.32
COCC1=N[N-]C(S(=O)(=O)C(C)C2=CC=CC=C2)=N1	REAL250005015890	1	33	-1.0	-48.61	294.00	1.88	-46.73
COCC1=NC(S(=O)(=O)C(C)C2=CC=CC=C2)=N[N-]1	REAL250005015890	1	33	-1.0	-48.75	293.92	1.91	-46.84
COCC1=NN=C(S(=O)(=O)CCC2=CC=C(C)C=C2)[N-]1	REAL250005015891	0	36	-1.0	-47.00	322.28	2.99	-44.01
COCC1=N[N-]C(S(=O)(=O)CCC2=CC=C(C)C=C2)=N1	REAL250005015891	1	36	-1.0	-47.44	322.86	2.90	-44.54
COCC1=NC(S(=O)(=O)CCC2=CC=C(C)C=C2)=N[N-]1	REAL250005015891	1	36	-1.0	-47.47	322.83	2.91	-44.56
COCC1=NN=C(S(=O)(=O)CCN2CCCC2=O)[N-]1	REAL250005015892	0	34	-1.0	-53.65	305.52	-0.41	-54.06
COCC1=N[N-]C(S(=O)(=O)CCN2CCCC2=O)=N1	REAL250005015892	1	34	-1.0	-54.30	306.10	-0.49	-54.79
COCC1=NC(S(=O)(=O)CCN2CCCC2=O)=N[N-]1	REAL250005015892	1	34	-1.0	-54.36	306.07	-0.48	-54.84
COCC1=NN=C(S(=O)(=O)CC2CCCC2)[N-]1	REAL250005015893	0	33	-1.0	-46.50	282.87	1.25	-45.25
COCC1=N[N-]C(S(=O)(=O)CC2CCCC2)=N1	REAL250005015893	1	33	-1.0	-47.10	283.44	1.17	-45.93
COCC1=NC(S(=O)(=O)CC2CCCC2)=N[N-]1	REAL250005015893	1	33	-1.0	-47.09	283.41	1.18	-45.91
COCC1=NN=C(S(=O)(=O)CC2=NN=C(C3CC3)O2)[N-]1	REAL250005015894	0	32	-1.0	-48.67	302.88	-3.91	-52.58
COCC1=N[N-]C(S(=O)(=O)CC2=NN=C(C3CC3)O2)=N1	REAL250005015894	1	32	-1.0	-49.19	303.45	-3.99	-53.18
COCC1=NC(S(=O)(=O)CC2=NN=C(C3CC3)O2)=N[N-]1	REAL250005015894	1	32	-1.0	-49.19	303.43	-3.99	-53.18
COCC1=NN=C(S(=O)(=O)CC2=NOC=C2)[N-]1	REAL250005015895	0	26	-1.0	-50.45	254.36	-1.19	-51.64
COCC1=N[N-]C(S(=O)(=O)CC2=NOC=C2)=N1	REAL250005015895	1	26	-1.0	-50.80	254.94	-1.28	-52.08
COCC1=NC(S(=O)(=O)CC2=NOC=C2)=N[N-]1	REAL250005015895	1	26	-1.0	-50.90	254.91	-1.27	-52.17
CCC1=CN=C(CS(=O)(=O)C2=NN=C(COC)[N-]2)O1	REAL250005015896	0	32	-1.0	-49.34	298.27	-2.17	-51.51
CCC1=CN=C(CS(=O)(=O)C2=NC(COC)=N[N-]2)O1	REAL250005015896	1	32	-1.0	-49.83	298.85	-2.25	-52.08
CCC1=CN=C(CS(=O)(=O)C2=N[N-]C(COC)=N2)O1	REAL250005015896	1	32	-1.0	-49.82	298.81	-2.24	-52.06
COCC1=NN=C(S(=O)(=O)CCC(C)(C)C#N)[N-]1	REAL250005015897	0	33	-1.0	-47.81	295.47	0.61	-47.20
COCC1=N[N-]C(S(=O)(=O)CCC(C)(C)C#N)=N1	REAL250005015897	1	33	-1.0	-48.48	296.06	0.52	-47.96
COCC1=NC(S(=O)(=O)CCC(C)(C)C#N)=N[N-]1	REAL250005015897	1	33	-1.0	-48.52	296.04	0.53	-47.99
COCC1=NN=C(S(=O)(=O)C(C)C2=CC=CC(C)=C2)[N-]1	REAL250005015898	0	36	-1.0	-47.91	314.11	2.60	-45.31
COCC1=N[N-]C(S(=O)(=O)C(C)C2=CC=CC(C)=C2)=N1	REAL250005015898	1	36	-1.0	-48.39	314.64	2.53	-45.86
COCC1=NC(S(=O)(=O)C(C)C2=CC=CC(C)=C2)=N[N-]1	REAL250005015898	1	36	-1.0	-48.41	314.61	2.54	-45.87
COCC1=NN=C(S(=O)(=O)CC2=NC=C(C)O2)[N-]1	REAL250005015899	0	29	-1.0	-49.85	276.79	-2.95	-52.80
COCC1=N[N-]C(S(=O)(=O)CC2=NC=C(C)O2)=N1	REAL250005015899	1	29	-1.0	-50.30	277.36	-3.03	-53.33
COCC1=NC(S(=O)(=O)CC2=NC=C(C)O2)=N[N-]1	REAL250005015899	1	29	-1.0	-50.33	277.33	-3.03	-53.36
COCC1=NN=C(S(=O)(=O)CC2=NC=NN2C)[N-]1	REAL250005015900	0	29	-1.0	-47.11	274.23	-0.24	-47.35
COCC1=N[N-]C(S(=O)(=O)CC2=NC=NN2C)=N1	REAL250005015900	1	29	-1.0	-47.79	274.81	-0.32	-48.11
COCC1=NC(S(=O)(=O)CC2=NC=NN2C)=N[N-]1	REAL250005015900	1	29	-1.0	-47.80	274.78	-0.32	-48.12
COCC1=NN=C(S(=O)(=O)CCCC(C)(C)C#N)[N-]1	REAL250005015901	0	36	-1.0	-48.94	317.02	1.37	-47.57
COCC1=N[N-]C(S(=O)(=O)CCCC(C)(C)C#N)=N1	REAL250005015901	1	36	-1.0	-49.52	317.50	1.30	-48.22
COCC1=NC(S(=O)(=O)CCCC(C)(C)C#N)=N[N-]1	REAL250005015901	1	36	-1.0	-49.55	317.50	1.30	-48.25
COCCOCCS(=O)(=O)C1=NN=C(COC)[N-]1	REAL250005015902	0	34	-1.0	-47.64	308.62	-2.20	-49.84
COCCOCCS(=O)(=O)C1=NC(COC)=N[N-]1	REAL250005015902	1	34	-1.0	-48.18	309.19	-2.28	-50.46
COCCOCCS(=O)(=O)C1=N[N-]C(COC)=N1	REAL250005015902	1	34	-1.0	-48.23	309.16	-2.26	-50.49
COCC1=NN=C(S(=O)(=O)CC(O)CO)[N-]1	REAL250005015903	0	28	-1.0	-50.67	261.76	-6.54	-57.21
COCC1=N[N-]C(S(=O)(=O)CC(O)CO)=N1	REAL250005015903	1	28	-1.0	-51.22	262.34	-6.62	-57.84
COCC1=NC(S(=O)(=O)CC(O)CO)=N[N-]1	REAL250005015903	1	28	-1.0	-51.24	262.31	-6.61	-57.85
COCC1=NN=C(S(=O)(=O)CC2CCCCO2)[N-]1	REAL250005015904	0	34	-1.0	-49.07	293.56	-0.16	-49.23
COCC1=N[N-]C(S(=O)(=O)CC2CCCCO2)=N1	REAL250005015904	1	34	-1.0	-49.47	294.13	-0.24	-49.71
COCC1=NC(S(=O)(=O)CC2CCCCO2)=N[N-]1	REAL250005015904	1	34	-1.0	-49.51	294.10	-0.24	-49.75
COCC1=NN=C(S(=O)(=O)CC2=CN=CN2C)[N-]1	REAL250005015905	0	30	-1.0	-49.60	279.32	0.64	-48.96
COCC1=N[N-]C(S(=O)(=O)CC2=CN=CN2C)=N1	REAL250005015905	1	30	-1.0	-50.04	279.90	0.55	-49.49
COCC1=NC(S(=O)(=O)CC2=CN=CN2C)=N[N-]1	REAL250005015905	1	30	-1.0	-50.12	279.86	0.56	-49.56
COCC1=NN=C(S(=O)(=O)CCOC(C)C)[N-]1	REAL250005015906	0	33	-1.0	-45.20	295.26	-0.72	-45.92
COCC1=N[N-]C(S(=O)(=O)CCOC(C)C)=N1	REAL250005015906	1	33	-1.0	-45.75	295.84	-0.80	-46.55
COCC1=NC(S(=O)(=O)CCOC(C)C)=N[N-]1	REAL250005015906	1	33	-1.0	-45.79	295.81	-0.79	-46.58
COCC1=NN=C(S(=O)(=O)CC2=NN(C)C(C)=C2)[N-]1	REAL250005015907	0	33	-1.0	-53.31	301.74	-0.34	-53.65
COCC1=N[N-]C(S(=O)(=O)CC2=NN(C)C(C)=C2)=N1	REAL250005015907	1	33	-1.0	-53.59	302.32	-0.42	-54.01
COCC1=NC(S(=O)(=O)CC2=NN(C)C(C)=C2)=N[N-]1	REAL250005015907	1	33	-1.0	-53.69	302.28	-0.41	-54.10
COCC1=NN=C(S(=O)(=O)CC2CCOCC2)[N-]1	REAL250005015908	0	34	-1.0	-46.65	289.49	-0.47	-47.12
COCC1=N[N-]C(S(=O)(=O)CC2CCOCC2)=N1	REAL250005015908	1	34	-1.0	-47.18	290.07	-0.55	-47.73
COCC1=NC(S(=O)(=O)CC2CCOCC2)=N[N-]1	REAL250005015908	1	34	-1.0	-47.23	290.04	-0.55	-47.78
COCC1=NN=C(S(=O)(=O)CC2=CC=NC(C#N)=C2)[N-]1	REAL250005015909	0	30	-1.0	-47.64	295.23	0.06	-47.58
COCC1=N[N-]C(S(=O)(=O)CC2=CC=NC(C#N)=C2)=N1	REAL250005015909	1	30	-1.0	-48.20	295.84	-0.03	-48.23
COCC1=NC(S(=O)(=O)CC2=CC=NC(C#N)=C2)=N[N-]1	REAL250005015909	1	30	-1.0	-48.23	295.79	-0.02	-48.25
COCC1=NN=C(S(=O)(=O)CC2CCCC2)[N-]1	REAL250005015910	0	33	-1.0	-46.50	282.87	1.25	-45.25
COCC1=N[N-]C(S(=O)(=O)CC2CCCC2)=N1	REAL250005015910	1	33	-1.0	-47.10	283.44	1.17	-45.93
COCC1=NC(S(=O)(=O)CC2CCCC2)=N[N-]1	REAL250005015910	1	33	-1.0	-47.09	283.41	1.18	-45.91
COCC1=NN=C(S(=O)(=O)CC2=NN=C(C)S2)[N-]1	REAL250005015911	0	28	-1.0	-49.53	280.57	-1.70	-51.23
COCC1=N[N-]C(S(=O)(=O)CC2=NN=C(C)S2)=N1	REAL250005015911	1	28	-1.0	-50.16	281.14	-1.79	-51.95
COCC1=NC(S(=O)(=O)CC2=NN=C(C)S2)=N[N-]1	REAL250005015911	1	28	-1.0	-50.20	281.11	-1.78	-51.98
COCC1=NN=C(S(=O)(=O)CC2=CC=C(CF)C=C2)[N-]1	REAL250005015912	0	33	-1.0	-48.41	307.36	2.35	-46.06
COCC1=N[N-]C(S(=O)(=O)CC2=CC=C(CF)C=C2)=N1	REAL250005015912	1	33	-1.0	-48.91	307.94	2.27	-46.64
COCC1=NC(S(=O)(=O)CC2=CC=C(CF)C=C2)=N[N-]1	REAL250005015912	1	33	-1.0	-48.93	307.91	2.27	-46.66
COCC1=NN=C(S(=O)(=O)CC2=NN=C(C)N2C)[N-]1	REAL250005015913	0	32	-1.0	-52.59	294.76	0.35	-52.24
COCC1=N[N-]C(S(=O)(=O)CC2=NN=C(C)N2C)=N1	REAL250005015913	1	32	-1.0	-52.82	295.34	0.27	-52.55
COCC1=NC(S(=O)(=O)CC2=NN=C(C)N2C)=N[N-]1	REAL250005015913	1	32	-1.0	-52.90	295.31	0.28	-52.62
COCC1=NN=C(S(=O)(=O)CC2=NN=CN2C)[N-]1	REAL250005015914	0	29	-1.0	-52.20	273.84	0.59	-51.61
COCC1=N[N-]C(S(=O)(=O)CC2=NN=CN2C)=N1	REAL250005015914	1	29	-1.0	-52.47	274.41	0.51	-51.96
COCC1=NC(S(=O)(=O)CC2=NN=CN2C)=N[N-]1	REAL250005015914	1	29	-1.0	-52.55	274.38	0.52	-52.03
COCC1=NN=C(S(=O)(=O)CC2=NC=C(C)S2)[N-]1	REAL250005015915	0	29	-1.0	-48.73	286.08	-0.57	-49.30
COCC1=N[N-]C(S(=O)(=O)CC2=NC=C(C)S2)=N1	REAL250005015915	1	29	-1.0	-49.14	286.66	-0.65	-49.79
COCC1=NC(S(=O)(=O)CC2=NC=C(C)S2)=N[N-]1	REAL250005015915	1	29	-1.0	-49.13	286.63	-0.64	-49.77
COCC1=NN=C(S(=O)(=O)C(C)C2=NC=C(C)O2)[N-]1	REAL250005015916	0	32	-1.0	-49.16	294.58	-2.35	-51.51
COCC1=N[N-]C(S(=O)(=O)C(C)C2=NC=C(C)O2)=N1	REAL250005015916	1	32	-1.0	-49.64	295.11	-2.42	-52.06
COCC1=NC(S(=O)(=O)C(C)C2=NC=C(C)O2)=N[N-]1	REAL250005015916	1	32	-1.0	-49.70	295.08	-2.42	-52.12
COCC1=NN=C(S(=O)(=O)CC2=NC=CC(C)=N2)[N-]1	REAL250005015917	0	31	-1.0	-53.34	291.03	-0.68	-54.02
COCC1=N[N-]C(S(=O)(=O)CC2=NC=CC(C)=N2)=N1	REAL250005015917	1	31	-1.0	-53.76	291.60	-0.76	-54.52
COCC1=NC(S(=O)(=O)CC2=NC=CC(C)=N2)=N[N-]1	REAL250005015917	1	31	-1.0	-53.86	291.57	-0.75	-54.61
COCC1=NN=C(S(=O)(=O)CC2=CN(C)N=N2)[N-]1	REAL250005015918	0	29	-1.0	-53.85	276.18	-2.00	-55.85
COCC1=N[N-]C(S(=O)(=O)CC2=CN(C)N=N2)=N1	REAL250005015918	1	29	-1.0	-54.12	276.76	-2.09	-56.21
COCC1=NC(S(=O)(=O)CC2=CN(C)N=N2)=N[N-]1	REAL250005015918	1	29	-1.0	-54.22	276.73	-2.08	-56.30
COCC1=NN=C(S(=O)(=O)CC2=NC=C(C3CC3)O2)[N-]1	REAL250005015919	0	33	-1.0	-49.64	308.40	-1.35	-50.99
COCC1=N[N-]C(S(=O)(=O)CC2=NC=C(C3CC3)O2)=N1	REAL250005015919	1	33	-1.0	-50.06	308.98	-1.44	-51.50
COCC1=NC(S(=O)(=O)CC2=NC=C(C3CC3)O2)=N[N-]1	REAL250005015919	1	33	-1.0	-50.09	308.95	-1.43	-51.52
COCC1=NN=C(S(=O)(=O)CCCNC(C)=O)[N-]1	REAL250005015920	0	33	-1.0	-51.89	301.75	-2.36	-54.25
COCC1=N[N-]C(S(=O)(=O)CCCNC(C)=O)=N1	REAL250005015920	1	33	-1.0	-52.50	302.33	-2.44	-54.94
COCC1=NC(S(=O)(=O)CCCNC(C)=O)=N[N-]1	REAL250005015920	1	33	-1.0	-52.49	302.30	-2.44	-54.93
COCC1=NN=C(S(=O)(=O)CC2=CC=C(C)C(C)=C2)[N-]1	REAL250005015921	0	36	-1.0	-48.89	317.79	2.73	-46.16
COCC1=N[N-]C(S(=O)(=O)CC2=CC=C(C)C(C)=C2)=N1	REAL250005015921	1	36	-1.0	-49.33	318.37	2.65	-46.68
COCC1=NC(S(=O)(=O)CC2=CC=C(C)C(C)=C2)=N[N-]1	REAL250005015921	1	36	-1.0	-49.38	318.34	2.66	-46.72
COCC1=NN=C(S(=O)(=O)C(C)C2=NN=NN2C)[N-]1	REAL250005015922	0	31	-1.0	-49.87	286.74	-2.20	-52.07
COCC1=N[N-]C(S(=O)(=O)C(C)C2=NN=NN2C)=N1	REAL250005015922	1	31	-1.0	-50.25	287.27	-2.27	-52.52
COCC1=NC(S(=O)(=O)C(C)C2=NN=NN2C)=N[N-]1	REAL250005015922	1	31	-1.0	-50.31	287.24	-2.26	-52.57
COCC1=NN=C(S(=O)(=O)CCC2CCCO2)[N-]1	REAL250005015923	0	34	-1.0	-48.69	297.45	-0.35	-49.04
COCC1=N[N-]C(S(=O)(=O)CCC2CCCO2)=N1	REAL250005015923	1	34	-1.0	-49.20	298.03	-0.43	-49.63
COCC1=NC(S(=O)(=O)CCC2CCCO2)=N[N-]1	REAL250005015923	1	34	-1.0	-49.21	298.00	-0.42	-49.63
COCC1=NN=C(S(=O)(=O)CC2=CC=C(F)C=C2C)[N-]1	REAL250005015924	0	33	-1.0	-45.84	300.12	2.23	-43.61
COCC1=N[N-]C(S(=O)(=O)CC2=CC=C(F)C=C2C)=N1	REAL250005015924	1	33	-1.0	-46.39	300.69	2.15	-44.24
COCC1=NC(S(=O)(=O)CC2=CC=C(F)C=C2C)=N[N-]1	REAL250005015924	1	33	-1.0	-46.43	300.66	2.16	-44.27
COCC1=NN=C(S(=O)(=O)CC2CCCC2)[N-]1	REAL250005015925	0	33	-1.0	-46.50	282.87	1.25	-45.25
COCC1=N[N-]C(S(=O)(=O)CC2CCCC2)=N1	REAL250005015925	1	33	-1.0	-47.10	283.44	1.17	-45.93
COCC1=NC(S(=O)(=O)CC2CCCC2)=N[N-]1	REAL250005015925	1	33	-1.0	-47.09	283.41	1.18	-45.91
COCC1=NN=C(S(=O)(=O)CC2CCCO2)[N-]1	REAL250005015926	0	31	-1.0	-50.75	275.42	-0.85	-51.60
COCC1=N[N-]C(S(=O)(=O)CC2CCCO2)=N1	REAL250005015926	1	31	-1.0	-51.29	276.00	-0.93	-52.22
COCC1=NC(S(=O)(=O)CC2CCCO2)=N[N-]1	REAL250005015926	1	31	-1.0	-51.33	275.97	-0.91	-52.24
COCC1=NN=C(S(=O)(=O)CC2=CC=CC(OC)=N2)[N-]1	REAL250005015927	0	33	-1.0	-50.68	306.58	-1.83	-52.51
COCC1=N[N-]C(S(=O)(=O)CC2=CC=CC(OC)=N2)=N1	REAL250005015927	1	33	-1.0	-51.32	307.15	-1.92	-53.24
COCC1=NC(S(=O)(=O)CC2=CC=CC(OC)=N2)=N[N-]1	REAL250005015927	1	33	-1.0	-51.30	307.12	-1.91	-53.21
CCC1=NN=C(CS(=O)(=O)C2=NN=C(COC)[N-]2)N1	REAL250005015928	0	32	-1.0	-51.09	296.84	-0.60	-51.69
COCC1=NN=C(S(=O)(=O)CCCC(C)(C)C)[N-]1	REAL250005015929	0	38	-1.0	-46.17	317.69	1.76	-44.41
COCC1=N[N-]C(S(=O)(=O)CCCC(C)(C)C)=N1	REAL250005015929	1	38	-1.0	-46.67	318.27	1.67	-45.00
COCC1=NC(S(=O)(=O)CCCC(C)(C)C)=N[N-]1	REAL250005015929	1	38	-1.0	-46.77	318.24	1.68	-45.09
COCC1=NN=C(S(=O)(=O)CC2=CC=C(OC)N=N2)[N-]1	REAL250005015930	0	32	-1.0	-50.61	301.56	-3.17	-53.78
COCC1=N[N-]C(S(=O)(=O)CC2=CC=C(OC)N=N2)=N1	REAL250005015930	1	32	-1.0	-51.33	302.13	-3.25	-54.58
COCC1=NC(S(=O)(=O)CC2=CC=C(OC)N=N2)=N[N-]1	REAL250005015930	1	32	-1.0	-51.27	302.10	-3.24	-54.51
COCC1=NN=C(S(=O)(=O)C2CCC3=CC=CC=C32)[N-]1	REAL250005015931	0	34	-1.0	-48.53	300.31	2.59	-45.94
COCC1=N[N-]C(S(=O)(=O)C2CCC3=CC=CC=C32)=N1	REAL250005015931	1	34	-1.0	-48.94	300.81	2.52	-46.42
COCC1=NC(S(=O)(=O)C2CCC3=CC=CC=C32)=N[N-]1	REAL250005015931	1	34	-1.0	-49.01	300.84	2.52	-46.49
COCC1=NN=C(S(=O)(=O)CC2=C(C3CC3)ON=C2)[N-]1	REAL250005015932	0	33	-1.0	-45.93	306.76	1.29	-44.64
COCC1=N[N-]C(S(=O)(=O)CC2=C(C3CC3)ON=C2)=N1	REAL250005015932	1	33	-1.0	-46.37	307.34	1.20	-45.17
COCC1=NC(S(=O)(=O)CC2=C(C3CC3)ON=C2)=N[N-]1	REAL250005015932	1	33	-1.0	-46.43	307.31	1.21	-45.22
COCC1=NN=C(S(=O)(=O)CCC(F)(F)F)[N-]1	REAL250005015934	0	26	-1.0	-44.15	259.09	-0.32	-44.47
COCC1=N[N-]C(S(=O)(=O)CCC(F)(F)F)=N1	REAL250005015934	1	26	-1.0	-44.74	259.67	-0.41	-45.15
COCC1=NC(S(=O)(=O)CCC(F)(F)F)=N[N-]1	REAL250005015934	1	26	-1.0	-44.75	259.64	-0.40	-45.15
C=CCNC(=O)CS(=O)(=O)C1=NN=C(COC)[N-]1	REAL250005015935	0	31	-1.0	-51.66	291.70	-2.55	-54.21
C=CCNC(=O)CS(=O)(=O)C1=NC(COC)=N[N-]1	REAL250005015935	1	31	-1.0	-52.05	292.27	-2.64	-54.69
C=CCNC(=O)CS(=O)(=O)C1=N[N-]C(COC)=N1	REAL250005015935	1	31	-1.0	-52.07	292.24	-2.62	-54.69
COCC1=NN=C(S(=O)(=O)CC2=CC=CC=C2C#N)[N-]1	REAL250005015936	0	31	-1.0	-54.29	297.75	1.76	-52.53
COCC1=N[N-]C(S(=O)(=O)CC2=CC=CC=C2C#N)=N1	REAL250005015936	1	31	-1.0	-54.54	298.34	1.67	-52.87
COCC1=NC(S(=O)(=O)CC2=CC=CC=C2C#N)=N[N-]1	REAL250005015936	1	31	-1.0	-54.70	298.35	1.67	-53.03
CCCCCCCCS(=O)(=O)C1=NN=C(COC)[N-]1	REAL250005015937	0	41	-1.0	-46.13	348.45	3.19	-42.94
CCCCCCCCS(=O)(=O)C1=NC(COC)=N[N-]1	REAL250005015937	1	41	-1.0	-46.69	349.03	3.11	-43.58
CCCCCCCCS(=O)(=O)C1=N[N-]C(COC)=N1	REAL250005015937	1	41	-1.0	-46.70	349.00	3.13	-43.57
COCC1=NN=C(S(=O)(=O)CC2=CC=CN=C2)[N-]1	REAL250005015938	0	29	-1.0	-48.52	274.21	-0.25	-48.77
COCC1=N[N-]C(S(=O)(=O)CC2=CC=CN=C2)=N1	REAL250005015938	1	29	-1.0	-49.13	274.78	-0.34	-49.47
COCC1=NC(S(=O)(=O)CC2=CC=CN=C2)=N[N-]1	REAL250005015938	1	29	-1.0	-49.15	274.75	-0.33	-49.48
CCN1N=CN=C1CS(=O)(=O)C1=NN=C(COC)[N-]1	REAL250005015939	0	32	-1.0	-46.64	296.07	0.62	-46.02
CCN1N=CN=C1CS(=O)(=O)C1=NC(COC)=N[N-]1	REAL250005015939	1	32	-1.0	-47.24	296.65	0.54	-46.70
CCN1N=CN=C1CS(=O)(=O)C1=N[N-]C(COC)=N1	REAL250005015939	1	32	-1.0	-47.28	296.62	0.55	-46.73
COCC1=NN=C(S(=O)(=O)CCCOC(C)C)[N-]1	REAL250005015940	0	36	-1.0	-46.73	316.76	0.07	-46.66
COCC1=N[N-]C(S(=O)(=O)CCCOC(C)C)=N1	REAL250005015940	1	36	-1.0	-47.23	317.34	-0.02	-47.25
COCC1=NC(S(=O)(=O)CCCOC(C)C)=N[N-]1	REAL250005015940	1	36	-1.0	-47.29	317.31	-0.01	-47.30
C=CCNC(=O)C(C)S(=O)(=O)C1=NN=C(COC)[N-]1	REAL250005015941	0	34	-1.0	-51.05	310.48	-1.94	-52.99
C=CCNC(=O)C(C)S(=O)(=O)C1=NC(COC)=N[N-]1	REAL250005015941	1	34	-1.0	-51.44	310.99	-2.01	-53.45
C=CCNC(=O)C(C)S(=O)(=O)C1=N[N-]C(COC)=N1	REAL250005015941	1	34	-1.0	-51.48	310.96	-2.00	-53.48
COCC1=NN=C(S(=O)(=O)CC2=NN(C)N=N2)[N-]1	REAL250005015942	0	28	-1.0	-50.29	270.98	-2.79	-53.08
COCC1=N[N-]C(S(=O)(=O)CC2=NN(C)N=N2)=N1	REAL250005015942	1	28	-1.0	-50.79	271.55	-2.87	-53.66
COCC1=NC(S(=O)(=O)CC2=NN(C)N=N2)=N[N-]1	REAL250005015942	1	28	-1.0	-50.81	271.52	-2.86	-53.67
COCC1=NN=C(S(=O)(=O)CC2=CC=C(C)C=N2)[N-]1	REAL250005015943	0	32	-1.0	-51.27	295.82	0.33	-50.94
COCC1=N[N-]C(S(=O)(=O)CC2=CC=C(C)C=N2)=N1	REAL250005015943	1	32	-1.0	-51.89	296.40	0.25	-51.64
COCC1=NC(S(=O)(=O)CC2=CC=C(C)C=N2)=N[N-]1	REAL250005015943	1	32	-1.0	-51.90	296.37	0.26	-51.64
COCC1=NN=C(S(=O)(=O)CC2=NC=CC(OC)=N2)[N-]1	REAL250005015945	0	32	-1.0	-50.62	301.68	-2.83	-53.45
COCC1=N[N-]C(S(=O)(=O)CC2=NC=CC(OC)=N2)=N1	REAL250005015945	1	32	-1.0	-51.07	302.26	-2.91	-53.98
COCC1=NC(S(=O)(=O)CC2=NC=CC(OC)=N2)=N[N-]1	REAL250005015945	1	32	-1.0	-51.08	302.22	-2.89	-53.97
CCCC(O)CS(=O)(=O)C1=NN=C(COC)[N-]1	REAL250005015946	0	33	-1.0	-48.21	292.65	-1.96	-50.17
CCCC(O)CS(=O)(=O)C1=NC(COC)=N[N-]1	REAL250005015946	1	33	-1.0	-48.65	293.23	-2.04	-50.69
CCCC(O)CS(=O)(=O)C1=N[N-]C(COC)=N1	REAL250005015946	1	33	-1.0	-48.74	293.20	-2.02	-50.76
COCC1=NN=C(S(=O)(=O)CC2CC(F)(F)C2)[N-]1	REAL250005015947	0	30	-1.0	-46.30	280.93	0.77	-45.53
COCC1=N[N-]C(S(=O)(=O)CC2CC(F)(F)C2)=N1	REAL250005015947	1	30	-1.0	-46.97	281.50	0.68	-46.29
COCC1=NC(S(=O)(=O)CC2CC(F)(F)C2)=N[N-]1	REAL250005015947	1	30	-1.0	-46.97	281.47	0.69	-46.28
COCC1=NN=C(S(=O)(=O)CCC2=CN(C)N=C2)[N-]1	REAL250005015948	0	33	-1.0	-50.26	303.69	0.09	-50.17
COCC1=N[N-]C(S(=O)(=O)CCC2=CN(C)N=C2)=N1	REAL250005015948	1	33	-1.0	-50.91	304.26	0.01	-50.90
COCC1=NC(S(=O)(=O)CCC2=CN(C)N=C2)=N[N-]1	REAL250005015948	1	33	-1.0	-50.93	304.23	0.02	-50.91
COCC1=NN=C(S(=O)(=O)CC2=NN=C(C)N2)[N-]1	REAL250005015949	0	29	-1.0	-51.78	275.38	-1.23	-53.01
COCC1=NN=C(S(=O)(=O)CC2=NNC=C2)[N-]1	REAL250005015950	0	27	-1.0	-51.85	259.28	-2.11	-53.96
COCC1=N[N-]C(S(=O)(=O)CC2=NNC=C2)=N1	REAL250005015950	1	27	-1.0	-52.20	259.86	-2.19	-54.39
COCC1=NC(S(=O)(=O)CC2=NNC=C2)=N[N-]1	REAL250005015950	1	27	-1.0	-52.29	259.83	-2.18	-54.47
COCC1=NN=C(S(=O)(=O)CC2=NOC=C2)[N-]1	REAL250005015951	0	26	-1.0	-50.45	254.36	-1.19	-51.64
COCC1=N[N-]C(S(=O)(=O)CC2=NOC=C2)=N1	REAL250005015951	1	26	-1.0	-50.80	254.94	-1.28	-52.08
COCC1=NC(S(=O)(=O)CC2=NOC=C2)=N[N-]1	REAL250005015951	1	26	-1.0	-50.90	254.91	-1.27	-52.17
COCC1=NN=C(S(=O)(=O)CC2=NN(C)C=C2)[N-]1	REAL250005015952	0	30	-1.0	-53.28	282.25	-0.80	-54.08
COCC1=N[N-]C(S(=O)(=O)CC2=NN(C)C=C2)=N1	REAL250005015952	1	30	-1.0	-53.62	282.83	-0.88	-54.50
COCC1=NC(S(=O)(=O)CC2=NN(C)C=C2)=N[N-]1	REAL250005015952	1	30	-1.0	-53.66	282.79	-0.87	-54.53
COCC1=NN=C(S(=O)(=O)CCC2=CSC=N2)[N-]1	REAL250005015953	0	29	-1.0	-49.18	285.18	-0.67	-49.85
COCC1=N[N-]C(S(=O)(=O)CCC2=CSC=N2)=N1	REAL250005015953	1	29	-1.0	-49.82	285.75	-0.75	-50.57
COCC1=NC(S(=O)(=O)CCC2=CSC=N2)=N[N-]1	REAL250005015953	1	29	-1.0	-49.85	285.72	-0.75	-50.60
COCC1=NN=C(S(=O)(=O)C(C)C2=NN=CN2C)[N-]1	REAL250005015954	0	32	-1.0	-55.74	292.02	0.86	-54.88
COCC1=N[N-]C(S(=O)(=O)C(C)C2=NN=CN2C)=N1	REAL250005015954	1	32	-1.0	-56.27	292.60	0.76	-55.51
COCC1=NC(S(=O)(=O)C(C)C2=NN=CN2C)=N[N-]1	REAL250005015954	1	32	-1.0	-56.33	292.53	0.78	-55.55
COCC1=NN=C(S(=O)(=O)CC2=C(C)ON=C2)[N-]1	REAL250005015955	0	29	-1.0	-46.30	275.17	-0.24	-46.54
COCC1=N[N-]C(S(=O)(=O)CC2=C(C)ON=C2)=N1	REAL250005015955	1	29	-1.0	-46.94	275.75	-0.33	-47.27
COCC1=NC(S(=O)(=O)CC2=C(C)ON=C2)=N[N-]1	REAL250005015955	1	29	-1.0	-46.94	275.72	-0.32	-47.26
COCC1=NN=C(S(=O)(=O)CC2=C(C)N=CS2)[N-]1	REAL250005015956	0	29	-1.0	-47.02	281.61	-0.67	-47.69
COCC1=N[N-]C(S(=O)(=O)CC2=C(C)N=CS2)=N1	REAL250005015956	1	29	-1.0	-47.56	282.19	-0.75	-48.31
COCC1=NC(S(=O)(=O)CC2=C(C)N=CS2)=N[N-]1	REAL250005015956	1	29	-1.0	-47.61	282.16	-0.74	-48.35
COCC1=NN=C(S(=O)(=O)CC2=CC=CN=C2C)[N-]1	REAL250005015957	0	32	-1.0	-47.97	290.15	0.29	-47.68
COCC1=N[N-]C(S(=O)(=O)CC2=CC=CN=C2C)=N1	REAL250005015957	1	32	-1.0	-48.51	290.73	0.20	-48.31
COCC1=NC(S(=O)(=O)CC2=CC=CN=C2C)=N[N-]1	REAL250005015957	1	32	-1.0	-48.58	290.70	0.21	-48.37
COCC1=NN=C(S(=O)(=O)CC2=CN=NN2C)[N-]1	REAL250005015958	0	29	-1.0	-46.55	273.92	-2.13	-48.68
COCC1=N[N-]C(S(=O)(=O)CC2=CN=NN2C)=N1	REAL250005015958	1	29	-1.0	-47.10	274.49	-2.21	-49.31
COCC1=NC(S(=O)(=O)CC2=CN=NN2C)=N[N-]1	REAL250005015958	1	29	-1.0	-47.13	274.46	-2.20	-49.33
COCC1=NN=C(S(=O)(=O)CC2=NON=C2C)[N-]1	REAL250005015960	0	28	-1.0	-44.59	270.36	-1.89	-46.48
COCC1=N[N-]C(S(=O)(=O)CC2=NON=C2C)=N1	REAL250005015960	1	28	-1.0	-44.94	270.94	-1.97	-46.91
COCC1=NC(S(=O)(=O)CC2=NON=C2C)=N[N-]1	REAL250005015960	1	28	-1.0	-45.00	270.90	-1.97	-46.97
COCC1=NN=C(S(=O)(=O)CC(C)S(C)(=O)=O)[N-]1	REAL250005015961	0	32	-1.0	-62.29	291.13	-2.17	-64.46
COCC1=N[N-]C(S(=O)(=O)CC(C)S(C)(=O)=O)=N1	REAL250005015961	1	32	-1.0	-63.00	291.70	-2.25	-65.25
COCC1=NC(S(=O)(=O)CC(C)S(C)(=O)=O)=N[N-]1	REAL250005015961	1	32	-1.0	-62.99	291.67	-2.25	-65.24
COCC1=NN=C(S(=O)(=O)CC2=CN(C)N=C2C)[N-]1	REAL250005015962	0	33	-1.0	-50.61	302.14	-0.10	-50.71
COCC1=N[N-]C(S(=O)(=O)CC2=CN(C)N=C2C)=N1	REAL250005015962	1	33	-1.0	-51.09	302.72	-0.18	-51.27
COCC1=NC(S(=O)(=O)CC2=CN(C)N=C2C)=N[N-]1	REAL250005015962	1	33	-1.0	-51.13	302.69	-0.16	-51.29
COCC1=NN=C(S(=O)(=O)CCC2=CN=CS2)[N-]1	REAL250005015963	0	29	-1.0	-47.09	285.63	-0.46	-47.55
COCC1=N[N-]C(S(=O)(=O)CCC2=CN=CS2)=N1	REAL250005015963	1	29	-1.0	-47.64	286.21	-0.54	-48.18
COCC1=NC(S(=O)(=O)CCC2=CN=CS2)=N[N-]1	REAL250005015963	1	29	-1.0	-47.70	286.18	-0.54	-48.24
COCC1=NN=C(S(=O)(=O)C(C)C(=O)NC(N)=O)[N-]1	REAL250005015964	0	31	-1.0	-60.05	289.80	-4.51	-64.56
COCC1=N[N-]C(S(=O)(=O)C(C)C(=O)NC(N)=O)=N1	REAL250005015964	1	31	-1.0	-60.45	290.31	-4.58	-65.03
COCC1=NC(S(=O)(=O)C(C)C(=O)NC(N)=O)=N[N-]1	REAL250005015964	1	31	-1.0	-60.51	290.28	-4.58	-65.09
COCC1=NN=C(S(=O)(=O)CC2CNC(=O)O2)[N-]1	REAL250005015965	0	29	-1.0	-57.28	271.95	-4.25	-61.53
COCC1=N[N-]C(S(=O)(=O)CC2CNC(=O)O2)=N1	REAL250005015965	1	29	-1.0	-57.62	272.54	-4.34	-61.96
COCC1=NC(S(=O)(=O)CC2CNC(=O)O2)=N[N-]1	REAL250005015965	1	29	-1.0	-57.69	272.50	-4.33	-62.02
COCC1=NN=C(S(=O)(=O)CC2=CC=NC(OC)=C2)[N-]1	REAL250005015966	0	33	-1.0	-47.73	306.47	-1.76	-49.49
COCC1=N[N-]C(S(=O)(=O)CC2=CC=NC(OC)=C2)=N1	REAL250005015966	1	33	-1.0	-48.21	307.04	-1.85	-50.06
COCC1=NC(S(=O)(=O)CC2=CC=NC(OC)=C2)=N[N-]1	REAL250005015966	1	33	-1.0	-48.23	307.01	-1.84	-50.07
COCC1=NN=C(S(=O)(=O)CC2=CSC=N2)[N-]1	REAL250005015967	0	26	-1.0	-49.94	264.01	-1.50	-51.44
COCC1=N[N-]C(S(=O)(=O)CC2=CSC=N2)=N1	REAL250005015967	1	26	-1.0	-50.32	264.59	-1.58	-51.90
COCC1=NC(S(=O)(=O)CC2=CSC=N2)=N[N-]1	REAL250005015967	1	26	-1.0	-50.37	264.56	-1.58	-51.95
COCC1=NN=C(S(=O)(=O)CCC2=CNN=C2)[N-]1	REAL250005015968	0	30	-1.0	-49.48	280.73	-1.22	-50.70
COCC1=N[N-]C(S(=O)(=O)CCC2=CNN=C2)=N1	REAL250005015968	1	30	-1.0	-50.14	281.30	-1.30	-51.44
COCC1=NC(S(=O)(=O)CCC2=CNN=C2)=N[N-]1	REAL250005015968	1	30	-1.0	-50.14	281.27	-1.29	-51.43
COCC1=NN=C(S(=O)(=O)CC2=CNN=C2)[N-]1	REAL250005015969	0	27	-1.0	-49.80	259.22	-2.01	-51.81
COCC1=N[N-]C(S(=O)(=O)CC2=CNN=C2)=N1	REAL250005015969	1	27	-1.0	-50.45	259.80	-2.09	-52.54
COCC1=NC(S(=O)(=O)CC2=CNN=C2)=N[N-]1	REAL250005015969	1	27	-1.0	-50.47	259.77	-2.08	-52.55
COCC1=NN=C(S(=O)(=O)C(C)C2=NOC(C)=N2)[N-]1	REAL250005015970	0	31	-1.0	-50.21	289.61	-2.67	-52.88
COCC1=N[N-]C(S(=O)(=O)C(C)C2=NOC(C)=N2)=N1	REAL250005015970	1	31	-1.0	-50.53	290.20	-2.76	-53.29
COCC1=NC(S(=O)(=O)C(C)C2=NOC(C)=N2)=N[N-]1	REAL250005015970	1	31	-1.0	-50.61	290.12	-2.73	-53.34
COCC1=NN=C(S(=O)(=O)CC2=CC=C(C)C=C2C)[N-]1	REAL250005015971	0	36	-1.0	-48.36	315.08	2.83	-45.53
COCC1=N[N-]C(S(=O)(=O)CC2=CC=C(C)C=C2C)=N1	REAL250005015971	1	36	-1.0	-48.85	315.66	2.76	-46.09
COCC1=NC(S(=O)(=O)CC2=CC=C(C)C=C2C)=N[N-]1	REAL250005015971	1	36	-1.0	-48.91	315.63	2.76	-46.15
COCC1=NN=C(S(=O)(=O)CC2=COC(C)=N2)[N-]1	REAL250005015972	0	29	-1.0	-51.05	276.78	-3.17	-54.22
COCC1=N[N-]C(S(=O)(=O)CC2=COC(C)=N2)=N1	REAL250005015972	1	29	-1.0	-51.39	277.36	-3.26	-54.65
COCC1=NC(S(=O)(=O)CC2=COC(C)=N2)=N[N-]1	REAL250005015972	1	29	-1.0	-51.45	277.33	-3.25	-54.70
CCC1=NOC=C1CS(=O)(=O)C1=NN=C(COC)[N-]1	REAL250005015973	0	32	-1.0	-46.65	297.42	0.26	-46.39
CCC1=NOC=C1CS(=O)(=O)C1=NC(COC)=N[N-]1	REAL250005015973	1	32	-1.0	-47.08	297.99	0.17	-46.91
CCC1=NOC=C1CS(=O)(=O)C1=N[N-]C(COC)=N1	REAL250005015973	1	32	-1.0	-47.19	297.96	0.18	-47.01
COCC1=NN=C(S(=O)(=O)CC2=CC=C(C)N=C2)[N-]1	REAL250005015974	0	32	-1.0	-48.73	295.82	0.35	-48.38
COCC1=N[N-]C(S(=O)(=O)CC2=CC=C(C)N=C2)=N1	REAL250005015974	1	32	-1.0	-49.20	296.40	0.27	-48.93
COCC1=NC(S(=O)(=O)CC2=CC=C(C)N=C2)=N[N-]1	REAL250005015974	1	32	-1.0	-49.23	296.37	0.28	-48.95
COCC1=NN=C(S(=O)(=O)CC2=NSN=C2)[N-]1	REAL250005015975	0	25	-1.0	-46.90	257.10	-2.57	-49.47
COCC1=N[N-]C(S(=O)(=O)CC2=NSN=C2)=N1	REAL250005015975	1	25	-1.0	-47.57	257.68	-2.65	-50.22
COCC1=NC(S(=O)(=O)CC2=NSN=C2)=N[N-]1	REAL250005015975	1	25	-1.0	-47.58	257.65	-2.65	-50.23
COCC1=NN=C(S(=O)(=O)CC2=C(C)N=NS2)[N-]1	REAL250005015976	0	28	-1.0	-44.04	277.23	-1.29	-45.33
COCC1=N[N-]C(S(=O)(=O)CC2=C(C)N=NS2)=N1	REAL250005015976	1	28	-1.0	-44.63	277.80	-1.37	-46.00
COCC1=NC(S(=O)(=O)CC2=C(C)N=NS2)=N[N-]1	REAL250005015976	1	28	-1.0	-44.66	277.77	-1.36	-46.02
COCC1=NN=C(S(=O)(=O)CC2=NN3CCCC3=C2)[N-]1	REAL250005015977	0	34	-1.0	-54.83	305.91	0.00	-54.83
COCC1=N[N-]C(S(=O)(=O)CC2=NN3CCCC3=C2)=N1	REAL250005015977	1	34	-1.0	-55.04	306.49	-0.08	-55.12
COCC1=NC(S(=O)(=O)CC2=NN3CCCC3=C2)=N[N-]1	REAL250005015977	1	34	-1.0	-55.13	306.46	-0.06	-55.19
COCC1=NN=C(S(=O)(=O)CC2=CN=CS2)[N-]1	REAL250005015978	0	26	-1.0	-47.15	264.13	-1.26	-48.41
COCC1=N[N-]C(S(=O)(=O)CC2=CN=CS2)=N1	REAL250005015978	1	26	-1.0	-47.69	264.71	-1.34	-49.03
COCC1=NC(S(=O)(=O)CC2=CN=CS2)=N[N-]1	REAL250005015978	1	26	-1.0	-47.71	264.67	-1.33	-49.04
COCC1=NN=C(S(=O)(=O)CC2=CC(C)=NC(C)=N2)[N-]1	REAL250005015979	0	34	-1.0	-49.08	312.71	0.05	-49.03
COCC1=N[N-]C(S(=O)(=O)CC2=CC(C)=NC(C)=N2)=N1	REAL250005015979	1	34	-1.0	-49.72	313.29	-0.03	-49.75
COCC1=NC(S(=O)(=O)CC2=CC(C)=NC(C)=N2)=N[N-]1	REAL250005015979	1	34	-1.0	-49.76	313.26	-0.03	-49.79
COCC1=NN=C(S(=O)(=O)CC2=CON=C2C)[N-]1	REAL250005015980	0	29	-1.0	-46.76	275.92	-0.48	-47.24
COCC1=N[N-]C(S(=O)(=O)CC2=CON=C2C)=N1	REAL250005015980	1	29	-1.0	-47.27	276.50	-0.56	-47.83
COCC1=NC(S(=O)(=O)CC2=CON=C2C)=N[N-]1	REAL250005015980	1	29	-1.0	-47.32	276.47	-0.56	-47.88
COCC1=NN=C(S(=O)(=O)CC2=NN(C)N=C2)[N-]1	REAL250005015981	0	29	-1.0	-49.64	276.24	-2.32	-51.96
COCC1=N[N-]C(S(=O)(=O)CC2=NN(C)N=C2)=N1	REAL250005015981	1	29	-1.0	-50.06	276.82	-2.40	-52.46
COCC1=NC(S(=O)(=O)CC2=NN(C)N=C2)=N[N-]1	REAL250005015981	1	29	-1.0	-50.09	276.79	-2.39	-52.48
COCC1=NN=C(S(=O)(=O)CC2=CC=CN=C2OC)[N-]1	REAL250005015982	0	33	-1.0	-51.69	305.11	-1.70	-53.39
COCC1=N[N-]C(S(=O)(=O)CC2=CC=CN=C2OC)=N1	REAL250005015982	1	33	-1.0	-52.26	305.68	-1.78	-54.04
COCC1=NC(S(=O)(=O)CC2=CC=CN=C2OC)=N[N-]1	REAL250005015982	1	33	-1.0	-52.35	305.65	-1.77	-54.12
CCN1C=C(CCS(=O)(=O)C2=NN=C(COC)[N-]2)C=N1	REAL250005015983	0	36	-1.0	-50.10	325.22	0.96	-49.14
CCN1C=C(CCS(=O)(=O)C2=NC(COC)=N[N-]2)C=N1	REAL250005015983	1	36	-1.0	-50.76	325.80	0.88	-49.88
CCN1C=C(CCS(=O)(=O)C2=N[N-]C(COC)=N2)C=N1	REAL250005015983	1	36	-1.0	-50.77	325.77	0.88	-49.89
COCC1=NN=C(S(=O)(=O)CC2=COC(C3CC3)=N2)[N-]1	REAL250005015984	0	33	-1.0	-51.15	308.28	-1.60	-52.75
COCC1=N[N-]C(S(=O)(=O)CC2=COC(C3CC3)=N2)=N1	REAL250005015984	1	33	-1.0	-51.44	308.86	-1.69	-53.13
COCC1=NC(S(=O)(=O)CC2=COC(C3CC3)=N2)=N[N-]1	REAL250005015984	1	33	-1.0	-51.51	308.82	-1.68	-53.19
COCC1=NN=C(S(=O)(=O)CC=C(C)Cl)[N-]1	REAL250005015985	0	27	-1.0	-47.29	267.13	0.34	-46.95
COCC1=N[N-]C(S(=O)(=O)CC=C(C)Cl)=N1	REAL250005015985	1	27	-1.0	-47.77	267.71	0.26	-47.51
COCC1=NC(S(=O)(=O)CC=C(C)Cl)=N[N-]1	REAL250005015985	1	27	-1.0	-47.85	267.68	0.26	-47.59
COCC1=NN=C(S(=O)(=O)CC2=CC(OC)=NO2)[N-]1	REAL250005015986	0	30	-1.0	-46.13	287.31	-2.90	-49.03
COCC1=N[N-]C(S(=O)(=O)CC2=CC(OC)=NO2)=N1	REAL250005015986	1	30	-1.0	-46.76	287.88	-2.98	-49.74
COCC1=NC(S(=O)(=O)CC2=CC(OC)=NO2)=N[N-]1	REAL250005015986	1	30	-1.0	-46.75	287.85	-2.98	-49.73
COCC1=NN=C(S(=O)(=O)CC2=CC=NC(F)=C2)[N-]1	REAL250005015987	0	29	-1.0	-46.55	280.68	-0.30	-46.85
COCC1=N[N-]C(S(=O)(=O)CC2=CC=NC(F)=C2)=N1	REAL250005015987	1	29	-1.0	-47.06	281.26	-0.38	-47.44
COCC1=NC(S(=O)(=O)CC2=CC=NC(F)=C2)=N[N-]1	REAL250005015987	1	29	-1.0	-47.07	281.23	-0.37	-47.44
COCC1=NN=C(S(=O)(=O)CC2=CC=C(C)C(F)=C2)[N-]1	REAL250005015988	0	33	-1.0	-47.69	306.10	2.24	-45.45
COCC1=N[N-]C(S(=O)(=O)CC2=CC=C(C)C(F)=C2)=N1	REAL250005015988	1	33	-1.0	-48.09	306.67	2.16	-45.93
COCC1=NC(S(=O)(=O)CC2=CC=C(C)C(F)=C2)=N[N-]1	REAL250005015988	1	33	-1.0	-48.22	306.64	2.16	-46.06
COCC1=NN=C(S(=O)(=O)CC2CC3(CCC3)C2)[N-]1	REAL250005015989	0	37	-1.0	-46.75	316.57	2.45	-44.30
COCC1=N[N-]C(S(=O)(=O)CC2CC3(CCC3)C2)=N1	REAL250005015989	1	37	-1.0	-47.26	317.15	2.37	-44.89
COCC1=NC(S(=O)(=O)CC2CC3(CCC3)C2)=N[N-]1	REAL250005015989	1	37	-1.0	-47.29	317.12	2.37	-44.92
CCC1=CC=C(CS(=O)(=O)C2=NN=C(COC)[N-]2)C=C1	REAL250005015990	0	36	-1.0	-48.03	322.27	2.97	-45.06
CCC1=CC=C(CS(=O)(=O)C2=NC(COC)=N[N-]2)C=C1	REAL250005015990	1	36	-1.0	-48.55	322.84	2.89	-45.66
CCC1=CC=C(CS(=O)(=O)C2=N[N-]C(COC)=N2)C=C1	REAL250005015990	1	36	-1.0	-48.59	322.81	2.90	-45.69
COCC1=NN=C(S(=O)(=O)CCN2C=NN=N2)[N-]1	REAL250005015991	0	28	-1.0	-51.58	270.39	-1.31	-52.89
COCC1=N[N-]C(S(=O)(=O)CCN2C=NN=N2)=N1	REAL250005015991	1	28	-1.0	-52.36	270.97	-1.39	-53.75
COCC1=NC(S(=O)(=O)CCN2C=NN=N2)=N[N-]1	REAL250005015991	1	28	-1.0	-52.37	270.94	-1.39	-53.76
COCC1=NN=C(S(=O)(=O)CC2=NOC=C2C)[N-]1	REAL250005015992	0	29	-1.0	-50.47	275.20	-0.55	-51.02
COCC1=N[N-]C(S(=O)(=O)CC2=NOC=C2C)=N1	REAL250005015992	1	29	-1.0	-51.05	275.78	-0.63	-51.68
COCC1=NC(S(=O)(=O)CC2=NOC=C2C)=N[N-]1	REAL250005015992	1	29	-1.0	-51.08	275.75	-0.63	-51.71
COCC1=NN=C(S(=O)(=O)CCCC(C)(F)F)[N-]1	REAL250005015993	0	32	-1.0	-49.00	295.08	0.97	-48.03
COCC1=N[N-]C(S(=O)(=O)CCCC(C)(F)F)=N1	REAL250005015993	1	32	-1.0	-49.56	295.65	0.89	-48.67
COCC1=NC(S(=O)(=O)CCCC(C)(F)F)=N[N-]1	REAL250005015993	1	32	-1.0	-49.62	295.62	0.90	-48.72
COCC1=NN=C(S(=O)(=O)CC2=NNC=C2C)[N-]1	REAL250005015994	0	30	-1.0	-51.89	279.18	-1.45	-53.34
COCC1=N[N-]C(S(=O)(=O)CC2=NNC=C2C)=N1	REAL250005015994	1	30	-1.0	-52.48	279.76	-1.53	-54.01
COCC1=NC(S(=O)(=O)CC2=NNC=C2C)=N[N-]1	REAL250005015994	1	30	-1.0	-52.49	279.73	-1.53	-54.02
COCC1=NN=C(S(=O)(=O)CC2=CN=C(C)S2)[N-]1	REAL250005015995	0	29	-1.0	-47.48	286.08	-0.55	-48.03
COCC1=N[N-]C(S(=O)(=O)CC2=CN=C(C)S2)=N1	REAL250005015995	1	29	-1.0	-48.02	286.65	-0.63	-48.65
COCC1=NC(S(=O)(=O)CC2=CN=C(C)S2)=N[N-]1	REAL250005015995	1	29	-1.0	-48.05	286.62	-0.62	-48.67
COCC1=NN=C(S(=O)(=O)CC2=CN=NS2)[N-]1	REAL250005015996	0	25	-1.0	-44.66	258.13	-1.85	-46.51
COCC1=N[N-]C(S(=O)(=O)CC2=CN=NS2)=N1	REAL250005015996	1	25	-1.0	-45.27	258.71	-1.93	-47.20
COCC1=NC(S(=O)(=O)CC2=CN=NS2)=N[N-]1	REAL250005015996	1	25	-1.0	-45.26	258.68	-1.93	-47.19
COCC1=NN=C(S(=O)(=O)CC=CCl)[N-]1	REAL250005015997	0	24	-1.0	-45.21	249.16	-0.33	-45.54
COCC1=N[N-]C(S(=O)(=O)CC=CCl)=N1	REAL250005015997	1	24	-1.0	-45.87	249.73	-0.41	-46.28
COCC1=NC(S(=O)(=O)CC=CCl)=N[N-]1	REAL250005015997	1	24	-1.0	-45.90	249.70	-0.40	-46.30
COCC1=NN=C(S(=O)(=O)CC=C(Cl)Cl)[N-]1	REAL250005015998	0	24	-1.0	-43.60	262.81	0.16	-43.44
COCC1=N[N-]C(S(=O)(=O)CC=C(Cl)Cl)=N1	REAL250005015998	1	24	-1.0	-44.12	263.39	0.08	-44.04
COCC1=NC(S(=O)(=O)CC=C(Cl)Cl)=N[N-]1	REAL250005015998	1	24	-1.0	-44.17	263.36	0.09	-44.08
CCOCCOCCS(=O)(=O)C1=NN=C(COC)[N-]1	REAL250005015999	0	37	-1.0	-47.70	330.47	-1.23	-48.93
CCOCCOCCS(=O)(=O)C1=NC(COC)=N[N-]1	REAL250005015999	1	37	-1.0	-48.23	331.05	-1.32	-49.55
CCOCCOCCS(=O)(=O)C1=N[N-]C(COC)=N1	REAL250005015999	1	37	-1.0	-48.26	331.02	-1.30	-49.56
COCC1=NN=C(S(=O)(=O)CCN2CCOC2=O)[N-]1	REAL250005016000	0	32	-1.0	-55.12	295.74	-1.33	-56.45
COCC1=N[N-]C(S(=O)(=O)CCN2CCOC2=O)=N1	REAL250005016000	1	32	-1.0	-55.98	296.32	-1.42	-57.40
COCC1=NC(S(=O)(=O)CCN2CCOC2=O)=N[N-]1	REAL250005016000	1	32	-1.0	-55.89	296.29	-1.41	-57.30
COCC1=NN=C(S(=O)(=O)CC2=CSC=C2)[N-]1	REAL250005016001	0	27	-1.0	-46.92	269.36	0.45	-46.47
COCC1=N[N-]C(S(=O)(=O)CC2=CSC=C2)=N1	REAL250005016001	1	27	-1.0	-47.45	269.94	0.37	-47.08
COCC1=NC(S(=O)(=O)CC2=CSC=C2)=N[N-]1	REAL250005016001	1	27	-1.0	-47.52	269.90	0.37	-47.15
COCC1=NN=C(S(=O)(=O)C(C)C(=O)N2CCC2)[N-]1	REAL250005016002	0	34	-1.0	-54.02	304.57	-0.58	-54.60
COCC1=N[N-]C(S(=O)(=O)C(C)C(=O)N2CCC2)=N1	REAL250005016002	1	34	-1.0	-54.38	305.15	-0.67	-55.05
COCC1=NC(S(=O)(=O)C(C)C(=O)N2CCC2)=N[N-]1	REAL250005016002	1	34	-1.0	-54.43	305.08	-0.65	-55.08
COCC1=NN=C(S(=O)(=O)CCOC2CC2)[N-]1	REAL250005016003	0	31	-1.0	-45.51	285.36	-0.68	-46.19
COCC1=N[N-]C(S(=O)(=O)CCOC2CC2)=N1	REAL250005016003	1	31	-1.0	-46.07	285.94	-0.77	-46.84
COCC1=NC(S(=O)(=O)CCOC2CC2)=N[N-]1	REAL250005016003	1	31	-1.0	-46.05	285.91	-0.76	-46.81
COCC1=NN=C(S(=O)(=O)CC2=NN(C)C=C2C)[N-]1	REAL250005016004	0	33	-1.0	-53.37	302.11	-0.19	-53.56
COCC1=N[N-]C(S(=O)(=O)CC2=NN(C)C=C2C)=N1	REAL250005016004	1	33	-1.0	-53.93	302.69	-0.28	-54.21
COCC1=NC(S(=O)(=O)CC2=NN(C)C=C2C)=N[N-]1	REAL250005016004	1	33	-1.0	-53.92	302.66	-0.27	-54.19
COCC1=NN=C(S(=O)(=O)CC2=CON=C2C2CC2)[N-]1	REAL250005016005	0	33	-1.0	-47.31	307.65	1.10	-46.21
COCC1=N[N-]C(S(=O)(=O)CC2=CON=C2C2CC2)=N1	REAL250005016005	1	33	-1.0	-47.82	308.22	1.02	-46.80
COCC1=NC(S(=O)(=O)CC2=CON=C2C2CC2)=N[N-]1	REAL250005016005	1	33	-1.0	-47.85	308.19	1.02	-46.83
CCN1N=CC=C1CS(=O)(=O)C1=NN=C(COC)[N-]1	REAL250005016006	0	33	-1.0	-46.58	301.90	-0.05	-46.63
CCN1N=CC=C1CS(=O)(=O)C1=NC(COC)=N[N-]1	REAL250005016006	1	33	-1.0	-47.06	302.47	-0.14	-47.20
CCN1N=CC=C1CS(=O)(=O)C1=N[N-]C(COC)=N1	REAL250005016006	1	33	-1.0	-47.10	302.44	-0.13	-47.23
COCC1=NN=C(S(=O)(=O)CCNC(=O)C2CC2)[N-]1	REAL250005016007	0	34	-1.0	-50.22	311.09	-1.56	-51.78
COCC1=N[N-]C(S(=O)(=O)CCNC(=O)C2CC2)=N1	REAL250005016007	1	34	-1.0	-50.69	311.66	-1.64	-52.33
COCC1=NC(S(=O)(=O)CCNC(=O)C2CC2)=N[N-]1	REAL250005016007	1	34	-1.0	-50.79	311.63	-1.63	-52.42
COCC1=NN=C(S(=O)(=O)CCOCC(F)F)[N-]1	REAL250005016008	0	30	-1.0	-49.44	288.00	-1.14	-50.58
COCC1=N[N-]C(S(=O)(=O)CCOCC(F)F)=N1	REAL250005016008	1	30	-1.0	-49.99	288.58	-1.23	-51.22
COCC1=NC(S(=O)(=O)CCOCC(F)F)=N[N-]1	REAL250005016008	1	30	-1.0	-50.07	288.55	-1.22	-51.29
COCC1=NN=C(S(=O)(=O)CC2=CC=C(C#N)C=N2)[N-]1	REAL250005016009	0	30	-1.0	-49.02	295.26	0.09	-48.93
COCC1=N[N-]C(S(=O)(=O)CC2=CC=C(C#N)C=N2)=N1	REAL250005016009	1	30	-1.0	-49.74	295.83	0.00	-49.74
COCC1=NC(S(=O)(=O)CC2=CC=C(C#N)C=N2)=N[N-]1	REAL250005016009	1	30	-1.0	-49.72	295.82	0.01	-49.71
COCC1=NN=C(S(=O)(=O)C(C)C2=NC=CS2)[N-]1	REAL250005016010	0	29	-1.0	-50.07	282.61	-0.82	-50.89
COCC1=N[N-]C(S(=O)(=O)C(C)C2=NC=CS2)=N1	REAL250005016010	1	29	-1.0	-50.50	283.20	-0.90	-51.40
COCC1=NC(S(=O)(=O)C(C)C2=NC=CS2)=N[N-]1	REAL250005016010	1	29	-1.0	-50.63	283.11	-0.88	-51.51
COCC1=NN=C(S(=O)(=O)CC2=CC=CC(F)=N2)[N-]1	REAL250005016011	0	29	-1.0	-51.79	280.79	-0.37	-52.16
COCC1=N[N-]C(S(=O)(=O)CC2=CC=CC(F)=N2)=N1	REAL250005016011	1	29	-1.0	-52.04	281.37	-0.45	-52.49
COCC1=NC(S(=O)(=O)CC2=CC=CC(F)=N2)=N[N-]1	REAL250005016011	1	29	-1.0	-52.10	281.34	-0.45	-52.55
COCC1=NN=C(S(=O)(=O)CCC2=CC=CC=C2C)[N-]1	REAL250005016012	0	36	-1.0	-46.69	317.58	2.83	-43.86
COCC1=N[N-]C(S(=O)(=O)CCC2=CC=CC=C2C)=N1	REAL250005016012	1	36	-1.0	-47.19	318.16	2.75	-44.44
COCC1=NC(S(=O)(=O)CCC2=CC=CC=C2C)=N[N-]1	REAL250005016012	1	36	-1.0	-47.24	318.13	2.76	-44.48
C=CCOCCS(=O)(=O)C1=NN=C(COC)[N-]1	REAL250005016013	0	31	-1.0	-45.32	287.89	-0.89	-46.21
C=CCOCCS(=O)(=O)C1=NC(COC)=N[N-]1	REAL250005016013	1	31	-1.0	-45.80	288.47	-0.97	-46.77
C=CCOCCS(=O)(=O)C1=N[N-]C(COC)=N1	REAL250005016013	1	31	-1.0	-45.87	288.44	-0.95	-46.82
COCC1=NN=C(S(=O)(=O)CC2=NN=C3CCCN23)[N-]1	REAL250005016014	0	33	-1.0	-54.80	299.97	0.96	-53.84
COCC1=N[N-]C(S(=O)(=O)CC2=NN=C3CCCN23)=N1	REAL250005016014	1	33	-1.0	-55.46	300.54	0.88	-54.58
COCC1=NC(S(=O)(=O)CC2=NN=C3CCCN23)=N[N-]1	REAL250005016014	1	33	-1.0	-55.47	300.51	0.88	-54.59
CCC1=NOC(CS(=O)(=O)C2=NN=C(COC)[N-]2)=C1	REAL250005016015	0	32	-1.0	-47.11	297.77	0.42	-46.69
CCC1=NOC(CS(=O)(=O)C2=NC(COC)=N[N-]2)=C1	REAL250005016015	1	32	-1.0	-47.77	298.34	0.34	-47.43
CCC1=NOC(CS(=O)(=O)C2=N[N-]C(COC)=N2)=C1	REAL250005016015	1	32	-1.0	-47.75	298.31	0.35	-47.40
COCC1=NN=C(S(=O)(=O)CC2=CC=C(C)C=C2F)[N-]1	REAL250005016016	0	33	-1.0	-50.36	306.10	2.23	-48.13
COCC1=N[N-]C(S(=O)(=O)CC2=CC=C(C)C=C2F)=N1	REAL250005016016	1	33	-1.0	-50.70	306.68	2.15	-48.55
COCC1=NC(S(=O)(=O)CC2=CC=C(C)C=C2F)=N[N-]1	REAL250005016016	1	33	-1.0	-50.77	306.65	2.15	-48.62
COCC1=NN=C(S(=O)(=O)CC2=NC=CC=C2F)[N-]1	REAL250005016017	0	29	-1.0	-52.94	279.70	-0.29	-53.23
COCC1=N[N-]C(S(=O)(=O)CC2=NC=CC=C2F)=N1	REAL250005016017	1	29	-1.0	-53.39	280.27	-0.37	-53.76
COCC1=NC(S(=O)(=O)CC2=NC=CC=C2F)=N[N-]1	REAL250005016017	1	29	-1.0	-53.41	280.24	-0.37	-53.78
CCCN1C=CC(CS(=O)(=O)C2=NN=C(COC)[N-]2)=N1	REAL250005016018	0	36	-1.0	-53.64	325.28	0.83	-52.81
CCCN1C=CC(CS(=O)(=O)C2=NC(COC)=N[N-]2)=N1	REAL250005016018	1	36	-1.0	-54.13	325.86	0.74	-53.39
CCCN1C=CC(CS(=O)(=O)C2=N[N-]C(COC)=N2)=N1	REAL250005016018	1	36	-1.0	-54.25	325.82	0.75	-53.50
COCC1=NN=C(S(=O)(=O)CCOC2CCC2)[N-]1	REAL250005016019	0	34	-1.0	-45.30	302.15	-0.06	-45.36
COCC1=N[N-]C(S(=O)(=O)CCOC2CCC2)=N1	REAL250005016019	1	34	-1.0	-45.83	302.72	-0.15	-45.98
COCC1=NC(S(=O)(=O)CCOC2CCC2)=N[N-]1	REAL250005016019	1	34	-1.0	-45.91	302.69	-0.14	-46.05
C=C(Cl)CCCS(=O)(=O)C1=NN=C(COC)[N-]1	REAL250005016020	0	30	-1.0	-47.11	292.29	1.16	-45.95
C=C(Cl)CCCS(=O)(=O)C1=NC(COC)=N[N-]1	REAL250005016020	1	30	-1.0	-47.77	292.87	1.08	-46.69
C=C(Cl)CCCS(=O)(=O)C1=N[N-]C(COC)=N1	REAL250005016020	1	30	-1.0	-47.72	292.84	1.09	-46.63
COCC1=NN=C(S(=O)(=O)CC2=C(C)C=NN2C)[N-]1	REAL250005016021	0	33	-1.0	-46.58	298.91	-0.26	-46.84
COCC1=N[N-]C(S(=O)(=O)CC2=C(C)C=NN2C)=N1	REAL250005016021	1	33	-1.0	-47.06	299.49	-0.34	-47.40
COCC1=NC(S(=O)(=O)CC2=C(C)C=NN2C)=N[N-]1	REAL250005016021	1	33	-1.0	-47.13	299.46	-0.33	-47.46
CCN1C=NN=C1CS(=O)(=O)C1=NN=C(COC)[N-]1	REAL250005016022	0	32	-1.0	-52.20	296.30	1.45	-50.75
CCN1C=NN=C1CS(=O)(=O)C1=NC(COC)=N[N-]1	REAL250005016022	1	32	-1.0	-52.80	296.87	1.37	-51.43
CCN1C=NN=C1CS(=O)(=O)C1=N[N-]C(COC)=N1	REAL250005016022	1	32	-1.0	-52.79	296.84	1.37	-51.42
COCC1=NN=C(S(=O)(=O)CC2=CN(C3CC3)N=N2)[N-]1	REAL250005016023	0	33	-1.0	-53.55	305.92	-0.48	-54.03
COCC1=N[N-]C(S(=O)(=O)CC2=CN(C3CC3)N=N2)=N1	REAL250005016023	1	33	-1.0	-54.25	306.49	-0.56	-54.81
COCC1=NC(S(=O)(=O)CC2=CN(C3CC3)N=N2)=N[N-]1	REAL250005016023	1	33	-1.0	-54.26	306.46	-0.56	-54.82
COCC1=NN=C(S(=O)(=O)CCCC2=NN=CO2)[N-]1	REAL250005016024	0	31	-1.0	-52.87	292.49	-4.73	-57.60
COCC1=N[N-]C(S(=O)(=O)CCCC2=NN=CO2)=N1	REAL250005016024	1	31	-1.0	-53.46	293.07	-4.82	-58.28
COCC1=NC(S(=O)(=O)CCCC2=NN=CO2)=N[N-]1	REAL250005016024	1	31	-1.0	-53.44	293.04	-4.81	-58.25
CCC1=CC(CS(=O)(=O)C2=NN=C(COC)[N-]2)=NO1	REAL250005016025	0	32	-1.0	-49.28	297.79	0.42	-48.86
CCC1=CC(CS(=O)(=O)C2=NC(COC)=N[N-]2)=NO1	REAL250005016025	1	32	-1.0	-49.85	298.36	0.33	-49.52
CCC1=CC(CS(=O)(=O)C2=N[N-]C(COC)=N2)=NO1	REAL250005016025	1	32	-1.0	-49.89	298.33	0.34	-49.55
COCC1=NN=C(S(=O)(=O)CC2=CC(C3CC3)=NO2)[N-]1	REAL250005016027	0	33	-1.0	-46.92	306.47	1.18	-45.74
COCC1=N[N-]C(S(=O)(=O)CC2=CC(C3CC3)=NO2)=N1	REAL250005016027	1	33	-1.0	-47.29	307.05	1.09	-46.20
COCC1=NC(S(=O)(=O)CC2=CC(C3CC3)=NO2)=N[N-]1	REAL250005016027	1	33	-1.0	-47.32	307.01	1.10	-46.22
COCC1=NN=C(S(=O)(=O)CC2=CC=C(F)N=C2)[N-]1	REAL250005016030	0	29	-1.0	-46.85	280.64	-0.31	-47.16
COCC1=N[N-]C(S(=O)(=O)CC2=CC=C(F)N=C2)=N1	REAL250005016030	1	29	-1.0	-47.42	281.21	-0.39	-47.81
COCC1=NC(S(=O)(=O)CC2=CC=C(F)N=C2)=N[N-]1	REAL250005016030	1	29	-1.0	-47.41	281.18	-0.39	-47.80
COCC1=NN=C(S(=O)(=O)CCC2(C#N)CC2)[N-]1	REAL250005016031	0	31	-1.0	-51.84	290.77	0.91	-50.93
COCC1=N[N-]C(S(=O)(=O)CCC2(C#N)CC2)=N1	REAL250005016031	1	31	-1.0	-52.30	291.32	0.83	-51.47
COCC1=NC(S(=O)(=O)CCC2(C#N)CC2)=N[N-]1	REAL250005016031	1	31	-1.0	-52.29	291.30	0.84	-51.45
COCC1=NN=C(S(=O)(=O)C2CCN(C)C2=O)[N-]1	REAL250005016032	0	31	-1.0	-59.94	278.32	-1.59	-61.53
COCC1=N[N-]C(S(=O)(=O)C2CCN(C)C2=O)=N1	REAL250005016032	1	31	-1.0	-60.78	278.84	-1.67	-62.45
COCC1=NC(S(=O)(=O)C2CCN(C)C2=O)=N[N-]1	REAL250005016032	1	31	-1.0	-60.80	278.80	-1.66	-62.46
COCC1=NN=C(S(=O)(=O)C2CCNC2=O)[N-]1	REAL250005016033	0	28	-1.0	-56.39	260.43	-3.87	-60.26
COCC1=N[N-]C(S(=O)(=O)C2CCNC2=O)=N1	REAL250005016033	1	28	-1.0	-57.12	261.01	-3.95	-61.07
COCC1=NC(S(=O)(=O)C2CCNC2=O)=N[N-]1	REAL250005016033	1	28	-1.0	-57.22	260.97	-3.94	-61.16
CCCOCCS(=O)(=O)C1=NN=C(COC)[N-]1	REAL250005016034	0	33	-1.0	-44.94	296.49	-0.66	-45.60
CCCOCCS(=O)(=O)C1=NC(COC)=N[N-]1	REAL250005016034	1	33	-1.0	-45.52	297.07	-0.74	-46.26
CCCOCCS(=O)(=O)C1=N[N-]C(COC)=N1	REAL250005016034	1	33	-1.0	-45.54	297.04	-0.73	-46.27
COCC1=NN=C(S(=O)(=O)CC(O)COC(C)C)[N-]1	REAL250005016035	0	37	-1.0	-49.28	326.14	-2.44	-51.72
COCC1=N[N-]C(S(=O)(=O)CC(O)COC(C)C)=N1	REAL250005016035	1	37	-1.0	-49.73	326.72	-2.52	-52.25
COCC1=NC(S(=O)(=O)CC(O)COC(C)C)=N[N-]1	REAL250005016035	1	37	-1.0	-49.79	326.69	-2.52	-52.31
COCC1=NN=C(S(=O)(=O)CC2=CC=C(OC)N=C2)[N-]1	REAL250005016036	0	33	-1.0	-47.74	306.42	-1.78	-49.52
COCC1=N[N-]C(S(=O)(=O)CC2=CC=C(OC)N=C2)=N1	REAL250005016036	1	33	-1.0	-48.21	307.00	-1.86	-50.07
COCC1=NC(S(=O)(=O)CC2=CC=C(OC)N=C2)=N[N-]1	REAL250005016036	1	33	-1.0	-48.27	306.97	-1.85	-50.12
COCC1=NN=C(S(=O)(=O)CC2=NC=CC=C2OC)[N-]1	REAL250005016037	0	33	-1.0	-54.93	302.73	-0.93	-55.86
COCC1=N[N-]C(S(=O)(=O)CC2=NC=CC=C2OC)=N1	REAL250005016037	1	33	-1.0	-55.32	303.31	-1.02	-56.34
COCC1=NC(S(=O)(=O)CC2=NC=CC=C2OC)=N[N-]1	REAL250005016037	1	33	-1.0	-55.34	303.28	-1.01	-56.35
COCC1=NN=C(S(=O)(=O)CC2=C(C)OC(C)=N2)[N-]1	REAL250005016038	0	32	-1.0	-50.99	296.50	-2.42	-53.41
COCC1=N[N-]C(S(=O)(=O)CC2=C(C)OC(C)=N2)=N1	REAL250005016038	1	32	-1.0	-51.59	297.07	-2.50	-54.09
COCC1=NC(S(=O)(=O)CC2=C(C)OC(C)=N2)=N[N-]1	REAL250005016038	1	32	-1.0	-51.64	297.04	-2.50	-54.14
CS(=O)(=O)C1=NN=C(C2=CC=C(Cl)C=C2)[N-]1	REAL250005016039	0	23	-1.0	-43.70	240.49	2.11	-41.59
CS(=O)(=O)C1=NC(C2=CC=C(Cl)C=C2)=N[N-]1	REAL250005016039	1	23	-1.0	-44.44	240.78	2.08	-42.36
CS(=O)(=O)C1=N[N-]C(C2=CC=C(Cl)C=C2)=N1	REAL250005016039	1	23	-1.0	-44.40	240.83	2.05	-42.35
CCS(=O)(=O)C1=NN=C(C2=CC=C(Cl)C=C2)[N-]1	REAL250005016040	0	26	-1.0	-43.53	261.96	3.01	-40.52
CCS(=O)(=O)C1=NC(C2=CC=C(Cl)C=C2)=N[N-]1	REAL250005016040	1	26	-1.0	-44.17	262.24	2.97	-41.20
CCS(=O)(=O)C1=N[N-]C(C2=CC=C(Cl)C=C2)=N1	REAL250005016040	1	26	-1.0	-44.20	262.29	2.95	-41.25
CS(=O)(=O)C1=NN=C(C2=CC=C(Cl)C=C2)[N-]1	REAL250005016041	0	23	-1.0	-43.70	240.49	2.11	-41.59
CS(=O)(=O)C1=NC(C2=CC=C(Cl)C=C2)=N[N-]1	REAL250005016041	1	23	-1.0	-44.44	240.78	2.08	-42.36
CS(=O)(=O)C1=N[N-]C(C2=CC=C(Cl)C=C2)=N1	REAL250005016041	1	23	-1.0	-44.40	240.83	2.05	-42.35
O=S(=O)(CCO)C1=NN=C(C2=CC=C(Cl)C=C2)[N-]1	REAL250005016042	0	27	-1.0	-43.26	273.38	-0.32	-43.58
O=S(=O)(CCO)C1=NC(C2=CC=C(Cl)C=C2)=N[N-]1	REAL250005016042	1	27	-1.0	-43.90	273.66	-0.35	-44.25
O=S(=O)(CCO)C1=N[N-]C(C2=CC=C(Cl)C=C2)=N1	REAL250005016042	1	27	-1.0	-43.92	273.72	-0.37	-44.29
CCCCS(=O)(=O)C1=NN=C(C2=CC=C(Cl)C=C2)[N-]1	REAL250005016043	0	32	-1.0	-43.02	304.95	4.59	-38.43
CCCCS(=O)(=O)C1=NC(C2=CC=C(Cl)C=C2)=N[N-]1	REAL250005016043	1	32	-1.0	-43.62	305.24	4.55	-39.07
CCCCS(=O)(=O)C1=N[N-]C(C2=CC=C(Cl)C=C2)=N1	REAL250005016043	1	32	-1.0	-43.65	305.29	4.52	-39.13
O=S(=O)(CC1CC1)C1=NN=C(C2=CC=C(Cl)C=C2)[N-]1	REAL250005016044	0	30	-1.0	-43.49	293.55	4.58	-38.91
O=S(=O)(CC1CC1)C1=NC(C2=CC=C(Cl)C=C2)=N[N-]1	REAL250005016044	1	30	-1.0	-44.05	293.84	4.55	-39.50
O=S(=O)(CC1CC1)C1=N[N-]C(C2=CC=C(Cl)C=C2)=N1	REAL250005016044	1	30	-1.0	-44.12	293.89	4.52	-39.60
O=S(=O)(CCF)C1=NN=C(C2=CC=C(Cl)C=C2)[N-]1	REAL250005016045	0	26	-1.0	-40.94	268.55	3.15	-37.79
O=S(=O)(CCF)C1=NC(C2=CC=C(Cl)C=C2)=N[N-]1	REAL250005016045	1	26	-1.0	-41.57	268.83	3.12	-38.45
O=S(=O)(CCF)C1=N[N-]C(C2=CC=C(Cl)C=C2)=N1	REAL250005016045	1	26	-1.0	-41.61	268.89	3.09	-38.52
C=CCS(=O)(=O)C1=NN=C(C2=CC=C(Cl)C=C2)[N-]1	REAL250005016046	0	27	-1.0	-43.75	274.76	3.58	-40.17
C=CCS(=O)(=O)C1=NC(C2=CC=C(Cl)C=C2)=N[N-]1	REAL250005016046	1	27	-1.0	-44.42	275.05	3.54	-40.88
C=CCS(=O)(=O)C1=N[N-]C(C2=CC=C(Cl)C=C2)=N1	REAL250005016046	1	27	-1.0	-44.43	275.10	3.52	-40.91
CC(C)S(=O)(=O)C1=NN=C(C2=CC=C(Cl)C=C2)[N-]1	REAL250005016047	0	29	-1.0	-43.49	280.86	3.53	-39.96
CC(C)S(=O)(=O)C1=NC(C2=CC=C(Cl)C=C2)=N[N-]1	REAL250005016047	1	29	-1.0	-44.15	281.16	3.50	-40.65
CC(C)S(=O)(=O)C1=N[N-]C(C2=CC=C(Cl)C=C2)=N1	REAL250005016047	1	29	-1.0	-44.20	281.16	3.48	-40.72
CC(C)CS(=O)(=O)C1=NN=C(C2=CC=C(Cl)C=C2)[N-]1	REAL250005016048	0	32	-1.0	-43.21	299.19	4.56	-38.65
CC(C)CS(=O)(=O)C1=NC(C2=CC=C(Cl)C=C2)=N[N-]1	REAL250005016048	1	32	-1.0	-43.85	299.47	4.52	-39.33
CC(C)CS(=O)(=O)C1=N[N-]C(C2=CC=C(Cl)C=C2)=N1	REAL250005016048	1	32	-1.0	-43.85	299.52	4.50	-39.35
O=S(=O)(CC1CC1)C1=NN=C(C2=CC=C(Cl)C=C2)[N-]1	REAL250005016049	0	30	-1.0	-43.49	293.55	4.58	-38.91
O=S(=O)(CC1CC1)C1=NC(C2=CC=C(Cl)C=C2)=N[N-]1	REAL250005016049	1	30	-1.0	-44.05	293.84	4.55	-39.50
O=S(=O)(CC1CC1)C1=N[N-]C(C2=CC=C(Cl)C=C2)=N1	REAL250005016049	1	30	-1.0	-44.12	293.89	4.52	-39.60
CS(=O)(=O)C1=NN=C(COC2=CC=C(Cl)C=C2)[N-]1	REAL250005016050	0	27	-1.0	-45.49	270.94	1.65	-43.84
CS(=O)(=O)C1=NC(COC2=CC=C(Cl)C=C2)=N[N-]1	REAL250005016050	1	27	-1.0	-46.16	271.52	1.57	-44.59
CS(=O)(=O)C1=N[N-]C(COC2=CC=C(Cl)C=C2)=N1	REAL250005016050	1	27	-1.0	-46.10	271.49	1.58	-44.52
CS(=O)(=O)C1=NN=C(COC2=CC=C(Cl)C=C2)[N-]1	REAL250005016051	0	27	-1.0	-45.49	270.94	1.65	-43.84
CS(=O)(=O)C1=NC(COC2=CC=C(Cl)C=C2)=N[N-]1	REAL250005016051	1	27	-1.0	-46.16	271.52	1.57	-44.59
CS(=O)(=O)C1=N[N-]C(COC2=CC=C(Cl)C=C2)=N1	REAL250005016051	1	27	-1.0	-46.10	271.49	1.58	-44.52
CCC1=CC=C(C2=NN=C(S(=O)(=O)CC(N)=O)[N-]2)C=C1	REAL250005016052	0	33	-1.0	-53.32	304.12	0.01	-53.31
CCC1=CC=C(C2=N[N-]C(S(=O)(=O)CC(N)=O)=N2)C=C1	REAL250005016052	1	33	-1.0	-53.89	304.41	-0.03	-53.92
CCC1=CC=C(C2=NC(S(=O)(=O)CC(N)=O)=N[N-]2)C=C1	REAL250005016052	1	33	-1.0	-53.91	304.46	-0.05	-53.96
CCC1=CC=C(C2=NN=C(S(C)(=O)=O)[N-]2)C=C1	REAL250005016053	0	29	-1.0	-48.36	266.65	3.03	-45.33
CCC1=CC=C(C2=N[N-]C(S(C)(=O)=O)=N2)C=C1	REAL250005016053	1	29	-1.0	-49.18	266.93	3.00	-46.18
CCC1=CC=C(C2=NC(S(C)(=O)=O)=N[N-]2)C=C1	REAL250005016053	1	29	-1.0	-49.14	266.99	2.97	-46.17
CCC1=CC=C(C2=NN=C(S(=O)(=O)CC)[N-]2)C=C1	REAL250005016054	0	32	-1.0	-48.28	288.11	3.93	-44.35
CCC1=CC=C(C2=N[N-]C(S(=O)(=O)CC)=N2)C=C1	REAL250005016054	1	32	-1.0	-48.91	288.40	3.90	-45.01
CCC1=CC=C(C2=NC(S(=O)(=O)CC)=N[N-]2)C=C1	REAL250005016054	1	32	-1.0	-48.92	288.45	3.87	-45.05
CCC1=CC=C(C2=NN=C(S(C)(=O)=O)[N-]2)C=C1	REAL250005016055	0	29	-1.0	-48.36	266.65	3.03	-45.33
CCC1=CC=C(C2=N[N-]C(S(C)(=O)=O)=N2)C=C1	REAL250005016055	1	29	-1.0	-49.18	266.93	3.00	-46.18
CCC1=CC=C(C2=NC(S(C)(=O)=O)=N[N-]2)C=C1	REAL250005016055	1	29	-1.0	-49.14	266.99	2.97	-46.17
CCC1=CC=C(C2=NN=C(S(=O)(=O)CCO)[N-]2)C=C1	REAL250005016056	0	33	-1.0	-48.02	299.54	0.60	-47.42
CCC1=CC=C(C2=N[N-]C(S(=O)(=O)CCO)=N2)C=C1	REAL250005016056	1	33	-1.0	-48.62	299.82	0.57	-48.05
CCC1=CC=C(C2=NC(S(=O)(=O)CCO)=N[N-]2)C=C1	REAL250005016056	1	33	-1.0	-48.67	299.87	0.55	-48.12
CCC1=CC=C(C2=NN=C(S(=O)(=O)CCCO)[N-]2)C=C1	REAL250005016057	0	36	-1.0	-49.22	321.03	1.40	-47.82
CCC1=CC=C(C2=N[N-]C(S(=O)(=O)CCCO)=N2)C=C1	REAL250005016057	1	36	-1.0	-49.81	321.32	1.35	-48.46
CCC1=CC=C(C2=NC(S(=O)(=O)CCCO)=N[N-]2)C=C1	REAL250005016057	1	36	-1.0	-49.82	321.37	1.32	-48.50
CCC1=CC=C(C2=NN=C(S(=O)(=O)CC3CC3)[N-]2)C=C1	REAL250005016058	0	36	-1.0	-48.30	319.71	5.50	-42.80
CCC1=CC=C(C2=N[N-]C(S(=O)(=O)CC3CC3)=N2)C=C1	REAL250005016058	1	36	-1.0	-48.91	320.00	5.47	-43.44
CCC1=CC=C(C2=NC(S(=O)(=O)CC3CC3)=N[N-]2)C=C1	REAL250005016058	1	36	-1.0	-48.93	320.05	5.44	-43.49
CCC1=CC=C(C2=NN=C(S(=O)(=O)CCF)[N-]2)C=C1	REAL250005016059	0	32	-1.0	-45.55	294.71	4.08	-41.47
CCC1=CC=C(C2=N[N-]C(S(=O)(=O)CCF)=N2)C=C1	REAL250005016059	1	32	-1.0	-46.20	294.99	4.04	-42.16
CCC1=CC=C(C2=NC(S(=O)(=O)CCF)=N[N-]2)C=C1	REAL250005016059	1	32	-1.0	-46.21	295.04	4.01	-42.20
CCC1=CC=C(C2=NN=C(S(=O)(=O)CC(C)O)[N-]2)C=C1	REAL250005016060	0	36	-1.0	-49.97	319.49	1.64	-48.33
CCC1=CC=C(C2=N[N-]C(S(=O)(=O)CC(C)O)=N2)C=C1	REAL250005016060	1	36	-1.0	-50.56	319.78	1.60	-48.96
CCC1=CC=C(C2=NC(S(=O)(=O)CC(C)O)=N[N-]2)C=C1	REAL250005016060	1	36	-1.0	-50.66	319.83	1.57	-49.09
C=CCS(=O)(=O)C1=NN=C(C2=CC=C(CC)C=C2)[N-]1	REAL250005016061	0	33	-1.0	-48.55	300.92	4.50	-44.05
C=CCS(=O)(=O)C1=NC(C2=CC=C(CC)C=C2)=N[N-]1	REAL250005016061	1	33	-1.0	-49.22	301.21	4.47	-44.75
C=CCS(=O)(=O)C1=N[N-]C(C2=CC=C(CC)C=C2)=N1	REAL250005016061	1	33	-1.0	-49.23	301.26	4.44	-44.79
CCC1=CC=C(C2=NN=C(S(=O)(=O)C(C)C)[N-]2)C=C1	REAL250005016062	0	35	-1.0	-48.22	306.72	4.40	-43.82
CCC1=CC=C(C2=N[N-]C(S(=O)(=O)C(C)C)=N2)C=C1	REAL250005016062	1	35	-1.0	-48.88	306.96	4.39	-44.49
CCC1=CC=C(C2=NC(S(=O)(=O)C(C)C)=N[N-]2)C=C1	REAL250005016062	1	35	-1.0	-48.89	307.00	4.35	-44.54
CCC1=CC=C(C2=NN=C(S(=O)(=O)CC(C)C)[N-]2)C=C1	REAL250005016063	0	38	-1.0	-48.10	325.35	5.48	-42.62
CCC1=CC=C(C2=N[N-]C(S(=O)(=O)CC(C)C)=N2)C=C1	REAL250005016063	1	38	-1.0	-48.65	325.63	5.45	-43.20
CCC1=CC=C(C2=NC(S(=O)(=O)CC(C)C)=N[N-]2)C=C1	REAL250005016063	1	38	-1.0	-48.72	325.68	5.42	-43.30
CCC1=CC=C(C2=NN=C(S(=O)(=O)CC3CC3)[N-]2)C=C1	REAL250005016064	0	36	-1.0	-48.30	319.71	5.50	-42.80
CCC1=CC=C(C2=N[N-]C(S(=O)(=O)CC3CC3)=N2)C=C1	REAL250005016064	1	36	-1.0	-48.91	320.00	5.47	-43.44
CCC1=CC=C(C2=NC(S(=O)(=O)CC3CC3)=N[N-]2)C=C1	REAL250005016064	1	36	-1.0	-48.93	320.05	5.44	-43.49
CC(C(N)=O)S(=O)(=O)C1=NN=C(C2=CC=CC=C2F)[N-]1	REAL250005016065	0	30	-1.0	-56.35	284.54	-0.66	-57.01
CC(C(N)=O)S(=O)(=O)C1=NC(C2=CC=CC=C2F)=N[N-]1	REAL250005016065	1	30	-1.0	-56.97	284.72	-0.69	-57.66
CC(C(N)=O)S(=O)(=O)C1=N[N-]C(C2=CC=CC=C2F)=N1	REAL250005016065	1	30	-1.0	-57.10	284.73	-0.72	-57.82
NC(=O)CS(=O)(=O)C1=NN=C(C2=CC=CC=C2F)[N-]1	REAL250005016066	0	27	-1.0	-56.97	265.76	-1.30	-58.27
NC(=O)CS(=O)(=O)C1=NC(C2=CC=CC=C2F)=N[N-]1	REAL250005016066	1	27	-1.0	-57.64	266.02	-1.33	-58.97
NC(=O)CS(=O)(=O)C1=N[N-]C(C2=CC=CC=C2F)=N1	REAL250005016066	1	27	-1.0	-57.72	266.04	-1.36	-59.08
CCS(=O)(=O)C1=NN=C(C2=CC=CC=C2F)[N-]1	REAL250005016067	0	26	-1.0	-51.90	249.75	2.62	-49.28
CCS(=O)(=O)C1=NC(C2=CC=CC=C2F)=N[N-]1	REAL250005016067	1	26	-1.0	-52.72	250.01	2.59	-50.13
CCS(=O)(=O)C1=N[N-]C(C2=CC=CC=C2F)=N1	REAL250005016067	1	26	-1.0	-52.80	250.03	2.56	-50.24
CNC(=O)CS(=O)(=O)C1=NN=C(C2=CC=CC=C2F)[N-]1	REAL250005016068	0	30	-1.0	-57.35	287.69	0.19	-57.16
CNC(=O)CS(=O)(=O)C1=NC(C2=CC=CC=C2F)=N[N-]1	REAL250005016068	1	30	-1.0	-58.00	287.95	0.16	-57.84
CNC(=O)CS(=O)(=O)C1=N[N-]C(C2=CC=CC=C2F)=N1	REAL250005016068	1	30	-1.0	-58.11	287.97	0.13	-57.98
COCCCS(=O)(=O)C1=NN=C(C2=CC=CC=C2F)[N-]1	REAL250005016069	0	33	-1.0	-51.78	304.92	2.49	-49.29
COCCCS(=O)(=O)C1=NC(C2=CC=CC=C2F)=N[N-]1	REAL250005016069	1	33	-1.0	-52.51	305.18	2.46	-50.05
COCCCS(=O)(=O)C1=N[N-]C(C2=CC=CC=C2F)=N1	REAL250005016069	1	33	-1.0	-52.62	305.20	2.43	-50.19
CCOCCS(=O)(=O)C1=NN=C(C2=CC=CC=C2F)[N-]1	REAL250005016070	0	33	-1.0	-50.52	305.28	2.67	-47.85
CCOCCS(=O)(=O)C1=NC(C2=CC=CC=C2F)=N[N-]1	REAL250005016070	1	33	-1.0	-51.33	305.54	2.64	-48.69
CCOCCS(=O)(=O)C1=N[N-]C(C2=CC=CC=C2F)=N1	REAL250005016070	1	33	-1.0	-51.33	305.56	2.61	-48.72
O=S(=O)(CCO)C1=NN=C(C2=CC=CC=C2F)[N-]1	REAL250005016071	0	27	-1.0	-51.66	261.17	-0.70	-52.36
O=S(=O)(CCO)C1=NC(C2=CC=CC=C2F)=N[N-]1	REAL250005016071	1	27	-1.0	-52.50	261.43	-0.73	-53.23
O=S(=O)(CCO)C1=N[N-]C(C2=CC=CC=C2F)=N1	REAL250005016071	1	27	-1.0	-52.50	261.45	-0.76	-53.26
CCCCS(=O)(=O)C1=NN=C(C2=CC=CC=C2F)[N-]1	REAL250005016072	0	32	-1.0	-51.51	292.75	4.20	-47.31
CCCCS(=O)(=O)C1=NC(C2=CC=CC=C2F)=N[N-]1	REAL250005016072	1	32	-1.0	-52.22	293.01	4.17	-48.05
CCCCS(=O)(=O)C1=N[N-]C(C2=CC=CC=C2F)=N1	REAL250005016072	1	32	-1.0	-52.35	293.03	4.14	-48.21
O=S(=O)(CCCO)C1=NN=C(C2=CC=CC=C2F)[N-]1	REAL250005016073	0	30	-1.0	-52.80	282.67	0.08	-52.72
O=S(=O)(CCCO)C1=NC(C2=CC=CC=C2F)=N[N-]1	REAL250005016073	1	30	-1.0	-53.63	282.93	0.05	-53.58
O=S(=O)(CCCO)C1=N[N-]C(C2=CC=CC=C2F)=N1	REAL250005016073	1	30	-1.0	-53.72	282.95	0.02	-53.70
O=S(=O)(CC1CC1)C1=NN=C(C2=CC=CC=C2F)[N-]1	REAL250005016074	0	30	-1.0	-51.91	281.34	4.19	-47.72
O=S(=O)(CC1CC1)C1=NC(C2=CC=CC=C2F)=N[N-]1	REAL250005016074	1	30	-1.0	-52.73	281.60	4.17	-48.56
O=S(=O)(CC1CC1)C1=N[N-]C(C2=CC=CC=C2F)=N1	REAL250005016074	1	30	-1.0	-52.79	281.63	4.13	-48.66
N#CCCCS(=O)(=O)C1=NN=C(C2=CC=CC=C2F)[N-]1	REAL250005016075	0	30	-1.0	-55.74	292.10	3.94	-51.80
N#CCCCS(=O)(=O)C1=NC(C2=CC=CC=C2F)=N[N-]1	REAL250005016075	1	30	-1.0	-56.56	292.36	3.91	-52.65
N#CCCCS(=O)(=O)C1=N[N-]C(C2=CC=CC=C2F)=N1	REAL250005016075	1	30	-1.0	-56.64	292.38	3.88	-52.76
O=S(=O)(CCF)C1=NN=C(C2=CC=CC=C2F)[N-]1	REAL250005016076	0	26	-1.0	-49.22	256.34	2.77	-46.45
O=S(=O)(CCF)C1=NC(C2=CC=CC=C2F)=N[N-]1	REAL250005016076	1	26	-1.0	-50.01	256.60	2.74	-47.27
O=S(=O)(CCF)C1=N[N-]C(C2=CC=CC=C2F)=N1	REAL250005016076	1	26	-1.0	-50.04	256.62	2.71	-47.33
CCCCCS(=O)(=O)C1=NN=C(C2=CC=CC=C2F)[N-]1	REAL250005016077	0	35	-1.0	-51.39	314.24	4.98	-46.41
CCCCCS(=O)(=O)C1=NC(C2=CC=CC=C2F)=N[N-]1	REAL250005016077	1	35	-1.0	-52.16	314.50	4.95	-47.21
CCCCCS(=O)(=O)C1=N[N-]C(C2=CC=CC=C2F)=N1	REAL250005016077	1	35	-1.0	-52.26	314.52	4.92	-47.34
O=S(=O)(CCC1CC1)C1=NN=C(C2=CC=CC=C2F)[N-]1	REAL250005016078	0	33	-1.0	-51.35	302.86	4.99	-46.36
O=S(=O)(CCC1CC1)C1=NC(C2=CC=CC=C2F)=N[N-]1	REAL250005016078	1	33	-1.0	-52.15	303.12	4.96	-47.19
O=S(=O)(CCC1CC1)C1=N[N-]C(C2=CC=CC=C2F)=N1	REAL250005016078	1	33	-1.0	-52.21	303.14	4.93	-47.28
CC(O)CS(=O)(=O)C1=NN=C(C2=CC=CC=C2F)[N-]1	REAL250005016079	0	30	-1.0	-55.09	281.17	0.33	-54.76
CC(O)CS(=O)(=O)C1=NC(C2=CC=CC=C2F)=N[N-]1	REAL250005016079	1	30	-1.0	-55.76	281.43	0.30	-55.46
CC(O)CS(=O)(=O)C1=N[N-]C(C2=CC=CC=C2F)=N1	REAL250005016079	1	30	-1.0	-55.85	281.44	0.27	-55.58
CC(O)CCS(=O)(=O)C1=NN=C(C2=CC=CC=C2F)[N-]1	REAL250005016080	0	33	-1.0	-53.29	303.06	0.92	-52.37
CC(O)CCS(=O)(=O)C1=NC(C2=CC=CC=C2F)=N[N-]1	REAL250005016080	1	33	-1.0	-54.04	303.32	0.89	-53.15
CC(O)CCS(=O)(=O)C1=N[N-]C(C2=CC=CC=C2F)=N1	REAL250005016080	1	33	-1.0	-54.18	303.34	0.86	-53.32
O=S(=O)(C1=NN=C(C2=CC=CC=C2F)[N-]1)C1CCOC1	REAL250005016081	0	31	-1.0	-49.94	283.41	1.97	-47.97
O=S(=O)(C1=NC(C2=CC=CC=C2F)=N[N-]1)C1CCOC1	REAL250005016081	1	31	-1.0	-50.70	283.67	1.94	-48.76
O=S(=O)(C1=N[N-]C(C2=CC=CC=C2F)=N1)C1CCOC1	REAL250005016081	1	31	-1.0	-50.80	283.69	1.91	-48.89
C=CCS(=O)(=O)C1=NN=C(C2=CC=CC=C2F)[N-]1	REAL250005016082	0	27	-1.0	-52.21	262.56	3.19	-49.02
C=CCS(=O)(=O)C1=NC(C2=CC=CC=C2F)=N[N-]1	REAL250005016082	1	27	-1.0	-53.08	262.82	3.16	-49.92
C=CCS(=O)(=O)C1=N[N-]C(C2=CC=CC=C2F)=N1	REAL250005016082	1	27	-1.0	-53.14	262.84	3.13	-50.01
CCC(O)CS(=O)(=O)C1=NN=C(C2=CC=CC=C2F)[N-]1	REAL250005016083	0	33	-1.0	-53.33	301.44	1.40	-51.93
CCC(O)CS(=O)(=O)C1=NC(C2=CC=CC=C2F)=N[N-]1	REAL250005016083	1	33	-1.0	-54.06	301.70	1.37	-52.69
CCC(O)CS(=O)(=O)C1=N[N-]C(C2=CC=CC=C2F)=N1	REAL250005016083	1	33	-1.0	-54.13	301.72	1.34	-52.79
N#CCCCS(=O)(=O)C1=NN=C(C2=CC=CC=C2F)[N-]1	REAL250005016084	0	30	-1.0	-55.74	292.10	3.94	-51.80
N#CCCCS(=O)(=O)C1=NC(C2=CC=CC=C2F)=N[N-]1	REAL250005016084	1	30	-1.0	-56.56	292.36	3.91	-52.65
N#CCCCS(=O)(=O)C1=N[N-]C(C2=CC=CC=C2F)=N1	REAL250005016084	1	30	-1.0	-56.64	292.38	3.88	-52.76
O=S(=O)(CC(F)F)C1=NN=C(C2=CC=CC=C2F)[N-]1	REAL250005016085	0	26	-1.0	-53.77	260.46	2.96	-50.81
O=S(=O)(CC(F)F)C1=NC(C2=CC=CC=C2F)=N[N-]1	REAL250005016085	1	26	-1.0	-54.57	260.72	2.93	-51.64
O=S(=O)(CC(F)F)C1=N[N-]C(C2=CC=CC=C2F)=N1	REAL250005016085	1	26	-1.0	-54.63	260.74	2.90	-51.73
CC(C)S(=O)(=O)C1=NN=C(C2=CC=CC=C2F)[N-]1	REAL250005016086	0	29	-1.0	-51.83	268.32	3.08	-48.75
CC(C)S(=O)(=O)C1=NC(C2=CC=CC=C2F)=N[N-]1	REAL250005016086	1	29	-1.0	-52.63	268.59	3.04	-49.59
CC(C)S(=O)(=O)C1=N[N-]C(C2=CC=CC=C2F)=N1	REAL250005016086	1	29	-1.0	-52.71	268.57	3.02	-49.69
O=S(=O)(CC1CCC1)C1=NN=C(C2=CC=CC=C2F)[N-]1	REAL250005016087	0	33	-1.0	-52.04	297.98	4.73	-47.31
O=S(=O)(CC1CCC1)C1=NC(C2=CC=CC=C2F)=N[N-]1	REAL250005016087	1	33	-1.0	-52.87	298.24	4.70	-48.17
O=S(=O)(CC1CCC1)C1=N[N-]C(C2=CC=CC=C2F)=N1	REAL250005016087	1	33	-1.0	-52.93	298.26	4.67	-48.26
CC(C)CS(=O)(=O)C1=NN=C(C2=CC=CC=C2F)[N-]1	REAL250005016088	0	32	-1.0	-51.77	286.98	4.17	-47.60
CC(C)CS(=O)(=O)C1=NC(C2=CC=CC=C2F)=N[N-]1	REAL250005016088	1	32	-1.0	-52.54	287.24	4.14	-48.40
CC(C)CS(=O)(=O)C1=N[N-]C(C2=CC=CC=C2F)=N1	REAL250005016088	1	32	-1.0	-52.62	287.26	4.11	-48.51
O=S(=O)(CC1CC1)C1=NN=C(C2=CC=CC=C2F)[N-]1	REAL250005016089	0	30	-1.0	-51.91	281.34	4.19	-47.72
O=S(=O)(CC1CC1)C1=NC(C2=CC=CC=C2F)=N[N-]1	REAL250005016089	1	30	-1.0	-52.73	281.60	4.17	-48.56
O=S(=O)(CC1CC1)C1=N[N-]C(C2=CC=CC=C2F)=N1	REAL250005016089	1	30	-1.0	-52.79	281.63	4.13	-48.66
COC1=CC=C(C2=NN=C(S(C)(=O)=O)[N-]2)C(OC)=C1	REAL250005016090	0	31	-1.0	-51.84	280.48	0.48	-51.36
COC1=CC=C(C2=N[N-]C(S(C)(=O)=O)=N2)C(OC)=C1	REAL250005016090	1	31	-1.0	-52.63	280.75	0.45	-52.18
COC1=CC=C(C2=NC(S(C)(=O)=O)=N[N-]2)C(OC)=C1	REAL250005016090	1	31	-1.0	-52.58	280.75	0.43	-52.15
CCS(=O)(=O)C1=NN=C(C2=CC=C(OC)C=C2OC)[N-]1	REAL250005016091	0	34	-1.0	-51.76	301.94	1.38	-50.38
CCS(=O)(=O)C1=NC(C2=CC=C(OC)C=C2OC)=N[N-]1	REAL250005016091	1	34	-1.0	-52.48	302.21	1.35	-51.13
CCS(=O)(=O)C1=N[N-]C(C2=CC=C(OC)C=C2OC)=N1	REAL250005016091	1	34	-1.0	-52.48	302.21	1.32	-51.16
COC1=CC=C(C2=NN=C(S(C)(=O)=O)[N-]2)C(OC)=C1	REAL250005016092	0	31	-1.0	-51.84	280.48	0.48	-51.36
COC1=CC=C(C2=N[N-]C(S(C)(=O)=O)=N2)C(OC)=C1	REAL250005016092	1	31	-1.0	-52.63	280.75	0.45	-52.18
COC1=CC=C(C2=NC(S(C)(=O)=O)=N[N-]2)C(OC)=C1	REAL250005016092	1	31	-1.0	-52.58	280.75	0.43	-52.15