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CC1=CSC(CCNC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005016096	0	31	-1.0	-46.59	302.03	-0.67	-47.26
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CN(CC1=CC=CC(F)=C1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016098	0	32	-1.0	-43.74	297.54	3.06	-40.68
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CC1=CC=CC=C1CN(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016100	0	35	-1.0	-44.93	306.61	4.17	-40.76
C#CC1=CC=CC(NC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005016101	0	28	-1.0	-47.49	275.13	1.93	-45.56
COC1=CC=C(NC(=O)CSC2=NNC(=O)[N-]2)C=N1	REAL250005016102	0	29	-1.0	-44.34	275.22	-2.55	-46.89
O=C(CSC1=NNC(=O)[N-]1)NC1CCCCCC1	REAL250005016103	0	35	-1.0	-43.62	288.19	0.98	-42.64
CN(CC1=CC=CO1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016104	0	29	-1.0	-47.48	272.79	1.13	-46.35
C[NH+](C)C(C)(C)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016105	0	37	0.0	-64.98	295.99	0.26	-64.72
CC(NC(=O)CSC1=NNC(=O)[N-]1)C1=CC=C(F)C=C1	REAL250005016106	0	32	-1.0	-43.57	297.83	1.75	-41.82
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CC1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016109	0	32	-1.0	-43.09	272.55	1.66	-41.43
CCC1=CC=CC(NC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005016110	0	32	-1.0	-43.87	291.04	2.16	-41.71
O=C(CSC1=NNC(=O)[N-]1)NCCC1=CC=C(F)C=C1	REAL250005016111	0	32	-1.0	-45.55	301.86	1.69	-43.86
O=C(CSC1=NNC(=O)[N-]1)NCC1=CC=C(F)C=C1	REAL250005016112	0	29	-1.0	-43.26	280.35	0.92	-42.34
C[N@@H+]1CCCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016113	0	35	0.0	-67.26	284.68	2.16	-65.10
C[N@H+]1CCCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016113	1	35	0.0	-67.25	284.66	2.15	-65.10
CN1CCCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016113	1	34	-1.0	-44.59	283.11	-0.37	-44.96
CCCCOCCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016114	0	38	-1.0	-43.51	334.06	0.21	-43.30
CC1CCCC(NC(=O)CSC2=NNC(=O)[N-]2)C1C	REAL250005016115	0	38	-1.0	-42.59	308.40	2.26	-40.33
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CC1=CC=C(Cl)C=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016117	0	29	-1.0	-44.96	283.39	2.15	-42.81
CC1CCCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005016118	0	32	-1.0	-42.79	266.22	1.68	-41.11
N#CC1=CC=CC(NC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005016119	0	27	-1.0	-48.82	268.72	1.13	-47.69
COC1=CC=CC=C1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016120	0	33	-1.0	-44.91	302.39	0.19	-44.72
CC[NH+](CC)CCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016121	0	40	0.0	-67.77	329.19	1.28	-66.49
CCOCCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016122	0	32	-1.0	-43.78	291.06	-1.37	-45.15
CC(C)C1=CC=CC(NC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005016123	0	35	-1.0	-43.70	308.35	2.63	-41.07
CCCC1=CC=C(NC(=O)CSC2=NNC(=O)[N-]2)C=C1	REAL250005016124	0	35	-1.0	-43.90	312.25	2.95	-40.95
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O=C(CSC1=NNC(=O)[N-]1)NC1=CC=CC(CO)=C1	REAL250005016126	0	30	-1.0	-45.76	280.68	-1.94	-47.70
CCCCN(CC)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016127	0	34	-1.0	-43.63	295.10	2.45	-41.18
CC1CCCCC1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016128	0	35	-1.0	-43.25	295.63	1.39	-41.86
NC(=O)C1CCCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005016129	0	33	-1.0	-45.18	287.73	-2.31	-47.49
CC(NC(=O)CSC1=NNC(=O)[N-]1)C1=CC=CC=N1	REAL250005016130	0	31	-1.0	-44.52	287.83	0.10	-44.42
CC1=CC=CC=C1C(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016131	0	35	-1.0	-43.37	305.76	2.19	-41.18
CC1=CC=CC=C1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016132	0	32	-1.0	-42.88	291.07	1.65	-41.23
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COC1=CC=C(CNC(=O)CSC2=NNC(=O)[N-]2)C=C1	REAL250005016135	0	33	-1.0	-44.23	303.45	0.15	-44.08
CC1=CC(C)=CC(NC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005016136	0	32	-1.0	-44.41	290.95	2.07	-42.34
NC(=O)C1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016137	0	33	-1.0	-50.91	287.42	-2.29	-53.20
CC1=CC=C(F)C=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016138	0	29	-1.0	-46.00	273.07	1.69	-44.31
CCC1=CC=C(NC(=O)CSC2=NNC(=O)[N-]2)C=C1	REAL250005016139	0	32	-1.0	-44.01	290.75	2.17	-41.84
O=C(CSC1=NNC(=O)[N-]1)NC1CCCCCCC1	REAL250005016140	0	38	-1.0	-43.97	298.08	1.39	-42.58
COC1=CC=C(C)C=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016141	0	33	-1.0	-44.75	297.27	0.83	-43.92
O=C(CSC1=NNC(=O)[N-]1)NCCCC1=CC=CC=C1	REAL250005016142	0	35	-1.0	-44.12	316.94	2.40	-41.72
CC1=CC=C(NC(=O)CSC2=NNC(=O)[N-]2)C=C1F	REAL250005016143	0	29	-1.0	-46.55	274.57	1.44	-45.11
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CN(C)C1=CC=C(NC(=O)CSC2=NNC(=O)[N-]2)C=N1	REAL250005016146	0	33	-1.0	-45.26	296.81	0.58	-44.68
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CC(=O)N1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016148	0	33	-1.0	-47.86	286.14	-0.10	-47.96
O=C(CSC1=NNC(=O)[N-]1)NC1=CC=CC=C1F	REAL250005016149	0	26	-1.0	-42.89	252.97	0.84	-42.05
CC1=C(Cl)C=CC=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016150	0	29	-1.0	-42.15	279.71	2.01	-40.14
CC1CC(C)CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005016151	0	35	-1.0	-42.95	288.74	2.46	-40.49
O=C(CSC1=NNC(=O)[N-]1)NCC1=CC=CC=N1	REAL250005016152	0	28	-1.0	-45.35	268.90	-0.99	-46.34
O=C(CSC1=NNC(=O)[N-]1)NCC1=CC=NC=C1	REAL250005016153	0	28	-1.0	-44.11	268.82	-0.92	-45.03
O=C(CSC1=NNC(=O)[N-]1)NCC1=CC=CN=C1	REAL250005016154	0	28	-1.0	-44.56	268.78	-0.93	-45.49
CCCN(CCC)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016155	0	34	-1.0	-43.43	295.10	2.42	-41.01
O=C(CSC1=NNC(=O)[N-]1)NNC(=O)C1=CC=CC=C1	REAL250005016156	0	30	-1.0	-45.01	286.76	-0.44	-45.45
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CC(=O)C1=CC=CC(NC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005016162	0	31	-1.0	-54.60	290.65	1.22	-53.38
CC1=CC=C(NC(=O)CSC2=NNC(=O)[N-]2)C=C1C	REAL250005016163	0	32	-1.0	-44.51	286.55	1.94	-42.57
O=C(CSC1=NNC(=O)[N-]1)NC1=CC=C(F)C=C1	REAL250005016164	0	26	-1.0	-43.58	254.29	0.80	-42.78
CC1=CC=C(CN(C)C(=O)CSC2=NNC(=O)[N-]2)O1	REAL250005016165	0	32	-1.0	-45.10	294.71	1.95	-43.15
O=C(CSC1=NNC(=O)[N-]1)NCC1=CC=CC=C1Cl	REAL250005016166	0	29	-1.0	-44.06	288.36	1.30	-42.76
O=C(CSC1=NNC(=O)[N-]1)NC1=CC=C(F)C(F)=C1	REAL250005016167	0	26	-1.0	-42.55	260.58	0.85	-41.70
O=C(CSC1=NNC(=O)[N-]1)NC1=CC=C2OCOC2=C1	REAL250005016168	0	29	-1.0	-48.28	274.23	-0.62	-48.90
CC1=CC=C(C)C(NC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005016169	0	32	-1.0	-44.28	288.07	2.30	-41.98
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O=C(CSC1=NNC(=O)[N-]1)N1CCCC2=CC=CC=C21	REAL250005016171	0	33	-1.0	-44.82	284.91	3.48	-41.34
O=C(CSC1=NNC(=O)[N-]1)N1CCCCCC1	REAL250005016172	0	32	-1.0	-43.47	265.46	1.99	-41.48
CN1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016173	0	31	-1.0	-42.83	267.98	-1.46	-44.29
O=C(CSC1=NNC(=O)[N-]1)NNC(=O)C1=CC=NC=C1	REAL250005016174	0	29	-1.0	-44.80	281.94	-2.19	-46.99
O=C(CSC1=NNC(=O)[N-]1)N1CCC2=CC=CC=C2C1	REAL250005016175	0	33	-1.0	-43.55	290.32	3.18	-40.37
CC[NH+](CC)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016176	0	37	0.0	-66.83	303.23	0.21	-66.62
CC(NC(=O)CSC1=NNC(=O)[N-]1)C1=CC=CC=C1	REAL250005016177	0	32	-1.0	-43.33	291.48	1.69	-41.64
CC(=O)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016178	0	29	-1.0	-48.22	274.54	-3.81	-52.03
O=C(CSC1=NNC(=O)[N-]1)NCC1=CC=C(Cl)C=C1	REAL250005016179	0	29	-1.0	-42.75	290.67	1.37	-41.38
O=C(CSC1=NNC(=O)[N-]1)N[N-]C(=O)C1=CC=CC=N1	REAL250005016180	0	28	-2.0	-99.03	282.45	-2.94	-101.97
CC(C)N(CC(N)=O)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016181	0	32	-1.0	-50.05	280.61	-2.35	-52.40
O=C(CSC1=NNC(=O)[N-]1)NCCOC1=CC=CC=C1	REAL250005016182	0	33	-1.0	-45.32	303.84	0.46	-44.86
CN(CC1=CC=CN=C1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016183	0	31	-1.0	-48.51	286.00	1.22	-47.29
CN(CC1=CC=CC=C1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016184	0	32	-1.0	-45.25	291.13	2.99	-42.26
CCC1CCCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005016185	0	35	-1.0	-42.86	284.83	2.27	-40.59
O=C(CSC1=NNC(=O)[N-]1)NCC1=CC=CC=C1	REAL250005016186	0	29	-1.0	-43.05	273.94	0.85	-42.20
COCCNC(=O)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016187	0	33	-1.0	-46.22	306.60	-4.59	-50.81
NC(=O)C1=CC=C(NC(=O)CSC2=NNC(=O)[N-]2)C=C1	REAL250005016188	0	30	-1.0	-47.23	282.58	-2.48	-49.71
CC1=CC=C(NC(=O)CSC2=NNC(=O)[N-]2)C(Cl)=C1	REAL250005016189	0	29	-1.0	-42.10	283.36	2.02	-40.08
C[NH+](C)CCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016190	0	34	0.0	-69.76	293.49	-0.09	-69.85
COCCN(CCOC)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016191	0	36	-1.0	-43.07	315.00	-0.74	-43.81
CC(C)C1=CC=C(NC(=O)CSC2=NNC(=O)[N-]2)C=C1	REAL250005016192	0	35	-1.0	-43.94	308.05	2.65	-41.29
O=C(CSC1=NNC(=O)[N-]1)NC1CCCCC1	REAL250005016193	0	32	-1.0	-43.44	276.29	0.52	-42.92
O=C(CSC1=NNC(=O)[N-]1)NCCC1=CC=CC=C1	REAL250005016194	0	32	-1.0	-44.66	295.44	1.62	-43.04
O=C(CSC1=NNC(=O)[N-]1)NCC1CCCO1	REAL250005016195	0	30	-1.0	-44.09	271.10	-1.87	-45.96
CN(C(=O)CSC1=NNC(=O)[N-]1)C1CC[NH+](C)CC1	REAL250005016196	0	38	0.0	-69.96	308.55	2.18	-67.78
O=C(CSC1=NNC(=O)[N-]1)NC1=CC=CC=C1	REAL250005016197	0	26	-1.0	-44.23	247.86	0.73	-43.50
CN(C(=O)CSC1=NNC(=O)[N-]1)C1=CC=CC=C1	REAL250005016198	0	29	-1.0	-44.60	270.03	2.49	-42.11
CC1=CC=CC(NC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005016199	0	29	-1.0	-44.49	269.54	1.41	-43.08
CC1=CC=CC=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016200	0	29	-1.0	-44.14	266.65	1.63	-42.51
COC1=CC=CC(NC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005016201	0	30	-1.0	-47.76	277.64	0.02	-47.74
COC1=CC=CC=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016202	0	30	-1.0	-44.49	275.87	0.16	-44.33
CC1=CC=C(NC(=O)CSC2=NNC(=O)[N-]2)C(C)=C1	REAL250005016203	0	32	-1.0	-44.18	287.08	2.25	-41.93
CCOC1=CC=C(NC(=O)CSC2=NNC(=O)[N-]2)C=C1	REAL250005016204	0	33	-1.0	-45.33	299.23	0.96	-44.37
O=C(CSC1=NNC(=O)[N-]1)NC1=CC=CC([N+](=O)[O-])=C1	REAL250005016205	0	28	-1.0	-52.31	276.07	1.40	-50.91
O=C(CSC1=NNC(=O)[N-]1)NC1=CC=CC=C1Cl	REAL250005016206	0	26	-1.0	-42.36	261.95	1.35	-41.01
CC1=CC=C(NC(=O)CSC2=NNC(=O)[N-]2)C=C1	REAL250005016207	0	29	-1.0	-44.22	269.26	1.41	-42.81
COC1=CC=C(NC(=O)CSC2=NNC(=O)[N-]2)C=C1	REAL250005016208	0	30	-1.0	-45.41	277.38	0.02	-45.39
O=C(CSC1=NNC(=O)[N-]1)NC1=CC=CC(Cl)=C1	REAL250005016209	0	26	-1.0	-45.35	264.60	1.25	-44.10
O=C(CSC1=NNC(=O)[N-]1)NC1=CC=CC(F)=C1	REAL250005016210	0	26	-1.0	-46.37	254.27	0.80	-45.57
CC1=CC=C(NC(=O)CSC2=NNC(=O)[N-]2)C=C1Cl	REAL250005016211	0	29	-1.0	-45.45	283.31	1.84	-43.61
O=C(CSC1=NNC(=O)[N-]1)NC1=CC=C(Cl)C=C1	REAL250005016212	0	26	-1.0	-43.09	264.60	1.25	-41.84
CC1CCCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005016213	0	32	-1.0	-43.13	272.59	1.64	-41.49
CCCN(CC1CC1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016214	0	35	-1.0	-43.42	307.02	3.30	-40.12
C=CCNC(=S)NNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016215	0	29	-1.0	-47.00	288.33	-0.50	-47.50
CC(C)NC(=S)NNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016216	0	31	-1.0	-47.27	294.44	-0.37	-47.64
CC1=CC(F)=CC=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016217	0	29	-1.0	-43.28	272.09	1.65	-41.63
O=C(CSC1=NNC(=O)[N-]1)NCC1=CC=CC=C1F	REAL250005016218	0	29	-1.0	-44.78	279.61	0.87	-43.91
CC(C)C(=O)NNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016219	0	29	-1.0	-44.22	270.91	-2.05	-46.27
CC1=CC=C(CNC(=O)CSC2=NNC(=O)[N-]2)C=C1	REAL250005016220	0	32	-1.0	-43.09	295.35	1.53	-41.56
CC(C)OCCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016221	0	35	-1.0	-43.71	311.33	-0.62	-44.33
O=C(CSC1=NNC(=O)[N-]1)NC1=CC=C2CCCC2=C1	REAL250005016222	0	33	-1.0	-44.37	293.39	2.64	-41.73
CC1=CC=C(NC(=O)CSC2=NNC(=O)[N-]2)C(O)=C1	REAL250005016223	0	30	-1.0	-44.05	278.78	-1.31	-45.36
COC1=CC=CC(CNC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005016224	0	33	-1.0	-44.65	303.45	0.15	-44.50
CNC(=O)CN(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016225	0	29	-1.0	-51.60	270.72	-2.12	-53.72
CC(NC(=O)CSC1=NNC(=O)[N-]1)C1=CC=CN=C1	REAL250005016226	0	31	-1.0	-44.65	286.36	-0.11	-44.76
CSC1=CC=CC(NC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005016227	0	30	-1.0	-47.64	288.34	1.75	-45.89
CC(CCC1=CC=CO1)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016228	0	35	-1.0	-45.25	317.45	1.51	-43.74
CCC[NH+]1CCC(NC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016229	0	41	0.0	-68.31	333.81	1.76	-66.55
CC(C)NC(=O)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016230	0	32	-1.0	-45.60	293.63	-2.85	-48.45
CCC1CN(C(=O)CSC2=NNC(=O)[N-]2)CCO1	REAL250005016231	0	33	-1.0	-42.70	284.87	0.19	-42.51
CN(CC1=NC=CN1C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016232	0	32	-1.0	-43.98	288.93	1.38	-42.60
N#CCC1=CC=C(NC(=O)CSC2=NNC(=O)[N-]2)C=C1	REAL250005016233	0	30	-1.0	-49.38	290.11	1.91	-47.47
CCCNC(=O)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016234	0	32	-1.0	-45.47	294.50	-2.90	-48.37
O=C(CNC(=O)CSC1=NNC(=O)[N-]1)NC1CC1	REAL250005016235	0	30	-1.0	-45.44	283.12	-2.79	-48.23
CC(C)[NH+]1CCC(NC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016236	0	41	0.0	-66.59	325.78	1.33	-65.26
C[NH+]1CCC(NC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016237	0	35	0.0	-68.87	295.11	0.37	-68.50
CC(C)NC(=O)CN(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016238	0	35	-1.0	-51.14	312.83	-0.47	-51.61
CN1C=CC=C1C(=O)NNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016239	0	31	-1.0	-45.44	292.21	-0.97	-46.41
O=C(CSC1=NNC(=O)[N-]1)NNC(=O)C1=CC=CN1	REAL250005016240	0	28	-1.0	-46.14	273.87	-2.61	-48.75
O=C(CSC1=NNC(=O)[N-]1)NCCC[NH+]1CCCC1	REAL250005016241	0	38	0.0	-68.46	319.45	1.08	-67.38
CN(C)C(=O)CN(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016242	0	32	-1.0	-51.94	288.90	-0.22	-52.16
O=C(CSC1=NNC(=O)[N-]1)NCCC[NH+]1CCCCC1	REAL250005016243	0	41	0.0	-68.63	334.67	1.76	-66.87
CC(=O)N1CCC(NC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016244	0	36	-1.0	-47.42	310.65	-0.70	-48.12
CC1=CC(Cl)=CC=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016245	0	29	-1.0	-42.84	282.41	2.09	-40.75
NC(=O)C1=CC=CC=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016246	0	30	-1.0	-49.22	278.23	-2.03	-51.25
CC1=CC=C(NC(=O)CSC2=NNC(=O)[N-]2)C(F)=C1	REAL250005016247	0	29	-1.0	-42.59	274.37	1.53	-41.06
CC1=CC=C(F)C(NC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005016248	0	29	-1.0	-43.21	275.19	1.51	-41.70
CN(CC(=O)NC1CC1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016249	0	33	-1.0	-51.11	302.31	-0.41	-51.52
O=C(CSC1=NNC(=O)[N-]1)NC1=NC2=C(CCC2)S1	REAL250005016250	0	29	-1.0	-49.17	280.25	1.31	-47.86
CCC1=C(C)SC(NC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005016251	0	31	-1.0	-42.74	294.48	0.91	-41.83
CC1=CC(Cl)=CC=C1OC(=O)CSC1=NNC(=O)[N-]1	REAL250005016252	0	28	-1.0	-40.03	284.60	4.19	-35.84
CCOC1=CC=C(OC(=O)CSC2=NNC(=O)[N-]2)C=C1	REAL250005016253	0	32	-1.0	-41.97	298.70	3.24	-38.73
CC(C1=CC=CC=C1)N(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016254	0	35	-1.0	-44.65	300.75	3.19	-41.46
CN1C=CC(NC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005016255	0	26	-1.0	-46.41	249.91	-0.54	-46.95
CCN(CC(C)C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016256	0	34	-1.0	-43.44	288.02	2.21	-41.23
O=C(CSC1=NNC(=O)[N-]1)NC1=NC2=CC=CC=C2N1	REAL250005016257	0	29	-1.0	-43.98	273.59	2.16	-41.82
O=C(CSC1=NNC(=O)[N-]1)NC1=NC=CS1	REAL250005016258	0	22	-1.0	-47.53	234.39	-0.69	-48.22
O=C(CSC1=NNC(=O)[N-]1)[N-]C1=NC=CS1	REAL250005016258	1	21	-2.0	-90.52	231.09	-1.81	-92.33
COC(=O)CCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016259	0	31	-1.0	-46.68	290.99	-0.59	-47.27
CC(=O)C1=CC=C(NC(=O)CSC2=NNC(=O)[N-]2)C=C1	REAL250005016260	0	31	-1.0	-50.01	288.45	1.12	-48.89
CC1=NN(C)C(C)=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016261	0	32	-1.0	-48.24	293.95	-0.47	-48.71
CSC1=CC=C(NC(=O)CSC2=NNC(=O)[N-]2)C=C1	REAL250005016262	0	30	-1.0	-45.02	288.07	1.76	-43.26
CC(C)COCCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016263	0	38	-1.0	-43.50	332.66	0.13	-43.37
CC(C)OC(=O)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016264	0	34	-1.0	-48.75	311.60	0.23	-48.52
COC1=CC=CC=C1OC(=O)CSC1=NNC(=O)[N-]1	REAL250005016265	0	29	-1.0	-45.01	277.19	2.74	-42.27
O=C(CSC1=NNC(=O)[N-]1)NC1C=CS(=O)(=O)C1	REAL250005016266	0	27	-1.0	-50.99	268.82	-4.29	-55.28
CC[N@@H+]1CCCC1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016267	0	38	0.0	-65.06	310.17	0.54	-64.52
CC[N@H+]1CCCC1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016267	1	38	0.0	-64.19	313.85	1.33	-62.86
C[NH+](C)CC(C)(C)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016268	0	40	0.0	-68.52	318.67	1.34	-67.18
CC[NH+]1CCC(NC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016269	0	38	0.0	-67.64	312.76	1.04	-66.60
CC(C)C[NH+]1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016270	0	41	0.0	-67.94	327.40	3.01	-64.93
CC(C)CN1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016270	1	40	-1.0	-42.34	325.99	1.01	-41.33
O=C(CSC1=NNC(=O)[N-]1)NCCCOCC1CC1	REAL250005016271	0	36	-1.0	-43.78	322.73	0.21	-43.57
COCCOCCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016272	0	36	-1.0	-45.74	324.69	-2.10	-47.84
CC1=CC(NC(=O)CSC2=NNC(=O)[N-]2)=NO1	REAL250005016273	0	25	-1.0	-43.09	244.19	-0.08	-43.17
O=C(CSC1=NNC(=O)[N-]1)NC1=CC=NC=C1	REAL250005016274	0	25	-1.0	-44.40	242.82	-1.01	-45.41
CC(C)N1N=CC=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016275	0	32	-1.0	-44.59	290.09	0.99	-43.60
NC(=O)C1=CC=CC(NC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005016276	0	30	-1.0	-56.31	282.40	-2.49	-58.80
O=C(CSC1=NNC(=O)[N-]1)NCCCN1CCCC1=O	REAL250005016277	0	36	-1.0	-50.54	321.60	-0.32	-50.86
O=C(CSC1=NNC(=O)[N-]1)NCC1CCCCC1	REAL250005016278	0	35	-1.0	-42.60	296.04	1.26	-41.34
O=C(CSC1=NNC(=O)[N-]1)NCC1=CC=CC(Cl)=C1	REAL250005016279	0	29	-1.0	-43.23	290.68	1.36	-41.87
O=C(CSC1=NNC(=O)[N-]1)NCC[NH+]1CCCC1	REAL250005016280	0	35	0.0	-67.36	297.95	0.30	-67.06
CC(=O)N1CCCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016281	0	36	-1.0	-49.10	304.94	1.28	-47.82
CC(C)(C)OC(=O)NNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016282	0	33	-1.0	-43.30	296.70	-2.11	-45.41
O=C(CSC1=NNC(=O)[N-]1)N(CC1CCOC1)C1CC1	REAL250005016283	0	37	-1.0	-43.55	313.84	1.34	-42.21
NC(=O)C1CCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005016284	0	30	-1.0	-54.28	271.68	-2.00	-56.28
O=C(CSC1=NNC(=O)[N-]1)NC1=CC(F)=CC(F)=C1	REAL250005016285	0	26	-1.0	-43.05	260.69	0.87	-42.18
O=C(CSC1=NNC(=O)[N-]1)NNC(=O)C1CCCC1	REAL250005016286	0	33	-1.0	-44.03	294.40	-0.82	-44.85
CCN1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016287	0	34	-1.0	-42.63	285.87	-0.68	-43.31
O=C(CSC1=NNC(=O)[N-]1)NCCC1=CC=CC(F)=C1	REAL250005016288	0	32	-1.0	-45.77	301.86	1.69	-44.08
O=C(CSC1=NNC(=O)[N-]1)NCCC1=CCCCC1	REAL250005016289	0	36	-1.0	-43.33	311.27	1.84	-41.49
C=C(C)CN(CC)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016290	0	32	-1.0	-43.39	286.40	2.14	-41.25
O=C(CSC1=NNC(=O)[N-]1)NCCN1CCOCC1	REAL250005016291	0	35	-1.0	-44.51	302.37	-3.69	-48.20
CC1=CC=CC(NC(=O)CSC2=NNC(=O)[N-]2)=C1C	REAL250005016292	0	32	-1.0	-44.24	283.65	2.17	-42.07
CN(C)C(=O)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016293	0	29	-1.0	-45.98	269.70	-2.62	-48.60
CC(NC(=O)CSC1=NNC(=O)[N-]1)C1=CC=CS1	REAL250005016294	0	29	-1.0	-42.44	283.09	0.76	-41.68
CCCC1=CC=CC=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016295	0	35	-1.0	-43.34	308.04	3.17	-40.17
COC1=CC=C(CNC(=O)CSC2=NNC(=O)[N-]2)C=N1	REAL250005016296	0	32	-1.0	-44.83	300.99	-2.46	-47.29
COC1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016297	0	33	-1.0	-44.38	284.15	0.05	-44.33
CC1=CC(CNC(=O)CSC2=NNC(=O)[N-]2)=CC=C1F	REAL250005016298	0	32	-1.0	-43.26	300.67	1.55	-41.71
CNC(=O)C1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016299	0	36	-1.0	-51.03	309.29	-0.78	-51.81
CC1CN(C(=O)CSC2=NNC(=O)[N-]2)CCO1	REAL250005016300	0	30	-1.0	-42.85	264.12	-0.62	-43.47
CC(C)CNC(=O)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016301	0	35	-1.0	-45.16	313.38	-2.16	-47.32
CN(CC1=CC=NC=C1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016302	0	31	-1.0	-46.36	286.28	1.24	-45.12
COCCN(CC(C)C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016303	0	38	-1.0	-42.73	319.78	1.36	-41.37
O=C(CSC1=NNC(=O)[N-]1)N1CCCCCCC1	REAL250005016304	0	35	-1.0	-44.22	275.35	2.73	-41.49
O=C(CSC1=NNC(=O)[N-]1)NC1CC[NH+](C2CC2)CC1	REAL250005016305	0	39	0.0	-66.32	319.98	1.58	-64.74
CCCN(CC(C)C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016306	0	37	-1.0	-43.28	309.52	2.97	-40.31
O=C(CNC(=O)CSC1=NNC(=O)[N-]1)NC1CCCC1	REAL250005016307	0	36	-1.0	-45.43	317.04	-1.50	-46.93
CN(CC1=CN(C)N=C1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016308	0	32	-1.0	-46.19	294.86	0.81	-45.38
O=C(CSC1=NNC(=O)[N-]1)NCC#CC1=CC=CC=C1	REAL250005016309	0	31	-1.0	-43.88	301.62	2.33	-41.55
CC(NC(=O)CSC1=NNC(=O)[N-]1)C1=CC=CO1	REAL250005016310	0	29	-1.0	-43.26	274.79	-0.22	-43.48
CN1C=C(NC(=O)CSC2=NNC(=O)[N-]2)C=N1	REAL250005016311	0	26	-1.0	-48.73	250.09	-1.52	-50.25
O=C(CSC1=NNC(=O)[N-]1)N1CCOC2=CC=CC=C21	REAL250005016312	0	31	-1.0	-44.43	275.87	1.56	-42.87
COC(=O)C(C)(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016313	0	31	-1.0	-42.56	280.74	-0.74	-43.30
O=C(CSC1=NNC(=O)[N-]1)N1CCC2=C(C=CS2)C1	REAL250005016314	0	30	-1.0	-43.05	280.88	2.31	-40.74
CC1CC2=CC=CC=C2N1C(=O)CSC1=NNC(=O)[N-]1	REAL250005016315	0	33	-1.0	-44.30	286.34	3.41	-40.89
CCN(CC1=CC=CC=C1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016316	0	35	-1.0	-44.94	311.11	3.91	-41.03
CSC1=CC=CC=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016317	0	30	-1.0	-44.13	285.25	1.87	-42.26
CCOC1=CC=CC=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016318	0	33	-1.0	-44.27	297.72	1.09	-43.18
NC(=O)C(NC(=O)CSC1=NNC(=O)[N-]1)C(N)=O	REAL250005016319	0	27	-1.0	-53.04	267.39	-9.12	-62.16
CN(C(=O)CSC1=NNC(=O)[N-]1)C1CCCCC1	REAL250005016320	0	35	-1.0	-43.57	289.94	2.37	-41.20
O=C(CSC1=NNC(=O)[N-]1)NC1=CC=CC=N1	REAL250005016321	0	25	-1.0	-48.80	244.12	0.43	-48.37
COC1=CC(CNC(=O)CSC2=NNC(=O)[N-]2)=CC=N1	REAL250005016322	0	32	-1.0	-44.95	301.04	-2.44	-47.39
CCCCCCC(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016323	0	40	-1.0	-43.34	341.29	2.72	-40.62
CC(C1CC1)N(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016324	0	32	-1.0	-43.74	278.14	1.93	-41.81
O=C(CSC1=NNC(=O)[N-]1)NC1=CC=CC2=CNN=C21	REAL250005016325	0	29	-1.0	-49.77	274.03	-0.50	-50.27
O=C(CSC1=NNC(=O)[N-]1)NC(C1CC1)C1CC1	REAL250005016326	0	33	-1.0	-42.79	288.23	2.17	-40.62
O=C(CSC1=NNC(=O)[N-]1)N1C2CCC1CC2	REAL250005016327	0	30	-1.0	-45.05	262.24	1.69	-43.36
CN(C(=O)CSC1=NNC(=O)[N-]1)C1CCCC1	REAL250005016328	0	32	-1.0	-43.48	270.94	1.68	-41.80
CC1=CC(C)=NC(NNC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005016329	0	32	-1.0	-45.88	300.22	1.30	-44.58
CCCCCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016330	0	34	-1.0	-42.99	300.03	0.94	-42.05
CC(C)CCC(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016331	0	37	-1.0	-43.31	315.86	1.67	-41.64
CC1=NC(CCNC(=O)CSC2=NNC(=O)[N-]2)=CS1	REAL250005016332	0	31	-1.0	-47.26	301.70	-0.66	-47.92
O=C(CSC1=NNC(=O)[N-]1)NCC1=NN=C2CCCN12	REAL250005016333	0	32	-1.0	-50.30	294.54	0.34	-49.96
O=C(CSC1=NNC(=O)[N-]1)NN1C=NC2=CC=CC=C21	REAL250005016334	0	29	-1.0	-45.85	274.53	1.61	-44.24
CCC1=CC=CC=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016335	0	32	-1.0	-43.54	286.58	2.40	-41.14
O=C(CSC1=NNC(=O)[N-]1)[N-]OCC1=CC=CC=C1	REAL250005016336	0	29	-2.0	-97.43	284.27	1.39	-96.04
COC(=O)C(CO)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016337	0	29	-1.0	-45.13	278.81	-4.47	-49.60
COC(=O)[C@H](C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016338	0	28	-1.0	-43.40	268.05	-1.22	-44.62
CCC1CCC(N(C)C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016339	0	41	-1.0	-43.50	329.01	3.62	-39.88
CC1CCCC(N(C)C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005016340	0	38	-1.0	-43.55	310.77	2.98	-40.57
CC(C1=CC=CO1)N(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016341	0	32	-1.0	-43.94	286.97	1.70	-42.24
CCOC(=O)CCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016342	0	34	-1.0	-46.45	312.86	0.33	-46.12
O=C(CSC1=NNC(=O)[N-]1)N1CCC(=O)CC1	REAL250005016343	0	28	-1.0	-44.33	254.43	0.19	-44.14
O=C(CSC1=NNC(=O)[N-]1)NCC(F)(F)F	REAL250005016344	0	22	-1.0	-41.75	233.36	-1.70	-43.45
COC(=O)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016345	0	28	-1.0	-48.84	269.49	-1.39	-50.23
CN(C)C1=CC=C(NC(=O)CSC2=NNC(=O)[N-]2)C=C1	REAL250005016346	0	34	-1.0	-45.37	299.01	1.11	-44.26
O=C(CSC1=NNC(=O)[N-]1)N1CCC2=NNC=C2C1	REAL250005016347	0	30	-1.0	-46.53	270.15	-0.38	-46.91
CC1=CC=C(NC(=O)CSC2=NNC(=O)[N-]2)C=C1	REAL250005016348	0	29	-1.0	-44.22	269.26	1.41	-42.81
CC(C)CCCC(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016349	0	40	-1.0	-43.34	337.35	2.46	-40.88
CC1=CSC(CNC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005016350	0	28	-1.0	-44.16	280.53	-1.42	-45.58
COC(=O)C(NC(=O)CSC1=NNC(=O)[N-]1)C(C)C	REAL250005016351	0	34	-1.0	-42.86	296.50	0.02	-42.84
O=C(CSC1=NNC(=O)[N-]1)NNC1=CC=C(F)C=C1	REAL250005016352	0	28	-1.0	-42.88	271.19	0.42	-42.46
CC(C)C1=CC=CC=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016353	0	35	-1.0	-43.50	303.94	2.84	-40.66
CC(C)(C)CC(C)(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016354	0	40	-1.0	-42.62	306.59	2.20	-40.42
O=C(CSC1=NNC(=O)[N-]1)NC1=CC2=NNC=C2C=C1	REAL250005016355	0	29	-1.0	-49.28	274.36	-0.55	-49.83
CC1=CC=CC(CNC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005016356	0	32	-1.0	-43.06	295.35	1.52	-41.54
O=C(CSC1=NNC(=O)[N-]1)NNC1=CC=CC(Cl)=C1	REAL250005016357	0	28	-1.0	-42.80	281.50	0.87	-41.93
O=C(CSC1=NNC(=O)[N-]1)NC1=CC2=CNN=C2C=C1	REAL250005016358	0	29	-1.0	-48.02	274.46	-0.55	-48.57
CN(C(=O)CSC1=NNC(=O)[N-]1)C1CCCCCC1	REAL250005016359	0	38	-1.0	-43.52	302.62	2.86	-40.66
CC1CC(=O)NN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005016360	0	27	-1.0	-44.69	252.62	-1.89	-46.58
CC(NC(=O)CSC1=NNC(=O)[N-]1)C1CC2CCC1C2	REAL250005016361	0	39	-1.0	-43.16	318.16	2.41	-40.75
O=C(CSC1=NNC(=O)[N-]1)NC1=CC=C2NC=CC2=C1	REAL250005016362	0	30	-1.0	-46.71	279.64	0.76	-45.95
CC1=CC=CC=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016363	0	29	-1.0	-44.14	266.65	1.63	-42.51
CC1=CC=C(NC(=O)CSC2=NNC(=O)[N-]2)C(C)=C1	REAL250005016364	0	32	-1.0	-44.18	287.08	2.25	-41.93
O=C(CSC1=NNC(=O)[N-]1)NCCC1CCCO1	REAL250005016365	0	33	-1.0	-45.65	291.96	-1.07	-46.72
O=C(CSC1=NNC(=O)[N-]1)NCCC1=CC=CN=C1	REAL250005016366	0	31	-1.0	-46.82	290.28	-0.16	-46.98
O=C(CSC1=NNC(=O)[N-]1)NC1CCS(=O)(=O)C1	REAL250005016367	0	29	-1.0	-51.09	278.14	-4.07	-55.16
O=C(CSC1=NNC(=O)[N-]1)NC1=NCCS1	REAL250005016368	0	24	-1.0	-45.75	243.69	-1.50	-47.25
CC(C)N1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016369	0	37	-1.0	-42.44	299.96	-0.32	-42.76
CC(C)[NH+]1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016369	1	38	0.0	-66.07	304.88	2.06	-64.01
O=C(CSC1=NNC(=O)[N-]1)NC1=CC=C(Cl)N=C1	REAL250005016370	0	25	-1.0	-43.21	259.88	-0.60	-43.81
CN(CC1=CSC=C1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016371	0	29	-1.0	-44.56	282.03	1.95	-42.61
CN(CC1=CC=CS1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016372	0	29	-1.0	-45.58	282.27	2.10	-43.48
CC1CCC(N(C)C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016373	0	38	-1.0	-43.73	299.07	3.00	-40.73
CCNC(=O)C(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016374	0	32	-1.0	-45.80	292.57	-2.82	-48.62
COCC1=CC=CC(NC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005016375	0	33	-1.0	-44.69	303.21	0.45	-44.24
COC(=O)CN(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016376	0	28	-1.0	-48.33	266.56	0.37	-47.96
O=C(CSC1=NNC(=O)[N-]1)NCCC(=O)N1CCCC1	REAL250005016377	0	36	-1.0	-52.11	319.22	-0.62	-52.73
COC1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016378	0	33	-1.0	-44.38	284.15	0.05	-44.33
CCN(CC1=CC=CS1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016379	0	32	-1.0	-45.30	302.24	3.01	-42.29
CC(C)CN(C(=O)CSC1=NNC(=O)[N-]1)C1CC1	REAL250005016380	0	35	-1.0	-43.02	294.35	2.63	-40.39
CC(C)CCN(C(=O)CSC1=NNC(=O)[N-]1)C1CC1	REAL250005016381	0	38	-1.0	-43.19	318.38	3.40	-39.79
CC(C)C(C)N(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016382	0	34	-1.0	-44.41	279.63	1.87	-42.54
O=C(CSC1=NNC(=O)[N-]1)NNC1=NC=CC=N1	REAL250005016383	0	26	-1.0	-45.80	256.86	0.08	-45.72
CC1C2=CC=CN2CCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005016384	0	34	-1.0	-44.73	295.86	2.66	-42.07
COC1=NC=CC=C1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016385	0	32	-1.0	-45.92	299.98	-2.40	-48.32
CC(C)CN(CC(N)=O)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016386	0	35	-1.0	-50.97	306.30	-1.32	-52.29
CCCCC(CC)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016387	0	40	-1.0	-42.74	329.79	2.11	-40.63
CC(=O)NCCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016388	0	32	-1.0	-51.03	296.04	-3.04	-54.07
CCCCCC(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016389	0	37	-1.0	-43.41	319.79	1.94	-41.47
CN(CC1CCCCC1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016390	0	38	-1.0	-43.97	309.68	3.16	-40.81
CCN(C(=O)CSC1=NNC(=O)[N-]1)C1=CC=CC=C1	REAL250005016391	0	32	-1.0	-44.33	289.48	3.33	-41.00
CCN(C(=O)CSC1=NNC(=O)[N-]1)C1=CC=CC(C)=C1	REAL250005016392	0	35	-1.0	-44.35	310.88	3.99	-40.36
CN1C=NN=C1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016393	0	28	-1.0	-49.43	268.56	-0.12	-49.55
O=C(CSC1=NNC(=O)[N-]1)N1CCCCC1CO	REAL250005016394	0	33	-1.0	-43.88	275.28	-0.23	-44.11
O=C(CSC1=NNC(=O)[N-]1)N1CCCC(O)C1	REAL250005016395	0	30	-1.0	-43.58	262.77	-2.32	-45.90
O=C(CSC1=NNC(=O)[N-]1)N1CCN(CCO)CC1	REAL250005016396	0	35	-1.0	-44.44	296.35	-4.04	-48.48
O=C(CSC1=NNC(=O)[N-]1)N1CCCC(CO)C1	REAL250005016397	0	33	-1.0	-47.14	283.42	-1.69	-48.83
CCCCN(CCO)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016398	0	35	-1.0	-44.21	304.37	-0.77	-44.98
O=C(CSC1=NNC(=O)[N-]1)NCCOCCO	REAL250005016399	0	30	-1.0	-46.96	280.86	-5.22	-52.18
O=C(CSC1=NNC(=O)[N-]1)N1CCCCC1CCO	REAL250005016400	0	36	-1.0	-47.26	296.22	-1.06	-48.32
CCCN(CCO)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016401	0	32	-1.0	-43.41	282.72	-1.57	-44.98
O=C(CSC1=NNC(=O)[N-]1)N1CCC(O)CC1	REAL250005016402	0	30	-1.0	-45.19	262.83	-2.30	-47.49
O=C(CSC1=NNC(=O)[N-]1)NCCCN1C=CC=N1	REAL250005016403	0	32	-1.0	-47.13	297.94	-0.40	-47.53
CC1=C(C(C)NC(=O)CSC2=NNC(=O)[N-]2)C=NN1C	REAL250005016404	0	35	-1.0	-46.89	312.04	-0.15	-47.04
O=C(CSC1=NNC(=O)[N-]1)NCC1=CC=CC(F)=C1	REAL250005016405	0	29	-1.0	-43.79	280.36	0.92	-42.87
CC1=CC=C(C(C)NC(=O)CSC2=NNC(=O)[N-]2)C=C1	REAL250005016406	0	35	-1.0	-43.38	312.87	2.36	-41.02
CCC(NC(=O)CSC1=NNC(=O)[N-]1)C1=CC=CC=C1	REAL250005016407	0	35	-1.0	-42.98	305.27	2.30	-40.68
CN(CCC1=CC=CC=C1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016408	0	35	-1.0	-45.20	313.54	3.78	-41.42
COC(=O)C1CCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005016409	0	32	-1.0	-50.65	289.56	1.68	-48.97
CC1=CC=C(NC(=O)CSC2=NNC(=O)[N-]2)N=C1	REAL250005016410	0	28	-1.0	-48.68	265.58	1.06	-47.62
CCN(C(=O)CSC1=NNC(=O)[N-]1)C1CCCCC1	REAL250005016411	0	38	-1.0	-43.69	307.48	3.34	-40.35
O=C(CSC1=NNC(=O)[N-]1)NCC1CC1(Cl)Cl	REAL250005016412	0	26	-1.0	-44.66	277.02	0.42	-44.24
CC1=CC=C(CNC(=O)CSC2=NNC(=O)[N-]2)C(C)=C1	REAL250005016413	0	35	-1.0	-42.94	312.49	2.31	-40.63
CCC1=CC=C(CNC(=O)CSC2=NNC(=O)[N-]2)C=C1	REAL250005016414	0	35	-1.0	-42.88	316.83	2.29	-40.59
CCC1CCC(NC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016415	0	38	-1.0	-43.37	315.35	1.78	-41.59
N#CC1=CC=CC(CNC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005016416	0	30	-1.0	-46.66	294.81	1.23	-45.43
COC(=O)C1=CC(NC(=O)CSC2=NNC(=O)[N-]2)=CN1	REAL250005016417	0	30	-1.0	-44.65	288.87	-0.89	-45.54
CC1=CC=CC(CN(C)C(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005016418	0	35	-1.0	-45.19	312.55	3.66	-41.53
CC1CN(C(=O)CSC2=NNC(=O)[N-]2)C(C)CO1	REAL250005016419	0	33	-1.0	-42.14	278.82	0.00	-42.14
COC1=CC(F)=CC=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016420	0	30	-1.0	-42.84	283.09	0.21	-42.63
CC1=NNC=C1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016421	0	29	-1.0	-45.77	275.12	-2.10	-47.87
CC1(C)CN(C(=O)CSC2=NNC(=O)[N-]2)CCO1	REAL250005016422	0	33	-1.0	-42.68	279.89	0.18	-42.50
CC1=NNC=C1CCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016423	0	35	-1.0	-47.39	317.52	-0.57	-47.96
CC(C[NH+]1CCCCC1)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016424	0	41	0.0	-66.62	332.44	2.25	-64.37
CC(CN1C=CC=N1)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016425	0	32	-1.0	-50.30	296.82	-0.35	-50.65
CC(NC(=O)CSC1=NNC(=O)[N-]1)C1CCCO1	REAL250005016426	0	33	-1.0	-42.87	288.51	-0.59	-43.46
CCN1C=C(NC(=O)CSC2=NNC(=O)[N-]2)C=N1	REAL250005016427	0	29	-1.0	-48.61	271.62	-0.65	-49.26
CCC1CCCCC1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016428	0	38	-1.0	-42.82	309.62	2.41	-40.41
CC(C)(C)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016429	0	34	-1.0	-42.93	290.77	0.26	-42.67
CC(C)[N@H+](C)CCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016430	0	40	0.0	-67.72	327.91	1.10	-66.62
CC(C)[N@@H+](C)CCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016430	1	40	0.0	-67.70	327.90	1.11	-66.59
CC(CC1=CC=CO1)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016431	0	32	-1.0	-45.98	296.46	0.64	-45.34
CN(C)C1=CC=CC=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016432	0	34	-1.0	-43.10	300.96	0.58	-42.52
CCC1CCCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005016433	0	35	-1.0	-43.20	291.05	2.29	-40.91
CC(C)N(CC1CC1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016434	0	35	-1.0	-43.22	299.43	3.10	-40.12
CCOC1=NC=CC=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016435	0	32	-1.0	-43.75	296.14	-1.49	-45.24
O=C(CSC1=NNC(=O)[N-]1)NCCC1CCCCC1	REAL250005016436	0	38	-1.0	-43.02	316.23	1.79	-41.23
CC1CCCC(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005016437	0	35	-1.0	-43.25	297.12	1.13	-42.12
CC1COCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005016438	0	30	-1.0	-42.62	257.62	-0.75	-43.37
O=C(CSC1=NNC(=O)[N-]1)NCC1CCCC1	REAL250005016439	0	32	-1.0	-42.78	279.15	0.53	-42.25
COC1=CC=NC(NNC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005016440	0	30	-1.0	-44.73	289.19	-1.47	-46.20
NC(=O)C1CCCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005016441	0	33	-1.0	-51.90	283.01	-1.08	-52.98
CC1=NOC(C)=C1CN(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016442	0	34	-1.0	-48.03	298.81	1.60	-46.43
O=C(CSC1=NNC(=O)[N-]1)NC1CCCCNC1=O	REAL250005016443	0	33	-1.0	-49.95	288.21	-2.63	-52.58
O=C(CSC1=NNC(=O)[N-]1)NCCN1C=CN=C1	REAL250005016444	0	29	-1.0	-49.25	275.92	0.43	-48.82
CCCCN(C(=O)CSC1=NNC(=O)[N-]1)C1CC1	REAL250005016445	0	35	-1.0	-43.19	300.81	2.89	-40.30
O=C(CSC1=NNC(=O)[N-]1)NCCCC1CCCCC1	REAL250005016446	0	41	-1.0	-42.96	337.73	2.57	-40.39
CC1=CC=C(CCNC(=O)CSC2=NNC(=O)[N-]2)O1	REAL250005016447	0	32	-1.0	-46.52	298.11	0.56	-45.96
CCCC(C)N(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016448	0	34	-1.0	-43.96	290.27	2.35	-41.61
O=C(CSC1=NNC(=O)[N-]1)NCC1CCOC1	REAL250005016449	0	30	-1.0	-44.44	270.45	-2.04	-46.48
CCC1=CC=C(CNC(=O)CSC2=NNC(=O)[N-]2)S1	REAL250005016450	0	32	-1.0	-42.69	307.54	1.52	-41.17
O=C(CSC1=NNC(=O)[N-]1)NCC[NH+]1CCCCC1	REAL250005016451	0	38	0.0	-67.49	313.17	0.96	-66.53
CC1CCC[N@H+](CCNC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005016452	0	41	0.0	-67.15	327.73	1.61	-65.54
CC1CCC[N@@H+](CCNC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005016452	1	41	0.0	-67.18	327.72	1.61	-65.57
CC1CC[NH+](CCNC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016453	0	41	0.0	-68.28	334.02	1.58	-66.70
CC(CN1C=CN=C1)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016454	0	32	-1.0	-51.19	295.85	1.29	-49.90
O=C(CSC1=NNC(=O)[N-]1)N1CCC1C1=CC=CC=C1	REAL250005016455	0	33	-1.0	-47.00	298.56	3.39	-43.61
NC(=O)CCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016456	0	29	-1.0	-48.85	273.21	-4.56	-53.41
O=C(CSC1=NNC(=O)[N-]1)NCC1=CSC=C1	REAL250005016457	0	26	-1.0	-42.58	263.93	-0.21	-42.79
CCCCN(CCCC)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016458	0	40	-1.0	-43.50	338.09	3.99	-39.51
CCCCN(CC(N)=O)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016459	0	35	-1.0	-51.12	313.38	-1.09	-52.21
CCC(CC)CN(CC)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016460	0	40	-1.0	-43.52	318.65	3.27	-40.25
COC(=O)CCCN(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016461	0	34	-1.0	-49.71	309.09	1.57	-48.14
O=C(CSC1=NNC(=O)[N-]1)NCC1=NNC=C1	REAL250005016462	0	26	-1.0	-46.35	253.85	-2.77	-49.12
CC1=CC=NC(NC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005016463	0	28	-1.0	-48.35	265.62	1.10	-47.25
CC1=CC=CN=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016464	0	28	-1.0	-48.56	261.96	1.21	-47.35
CC1=CC=CC(NC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005016465	0	28	-1.0	-49.16	265.74	1.02	-48.14
C[NH+](C)C1(CNC(=O)CSC2=NNC(=O)[N-]2)CCCC1	REAL250005016466	0	41	0.0	-65.60	321.68	1.55	-64.05
O=C(CSC1=NNC(=O)[N-]1)NCCCN1C=NC=N1	REAL250005016467	0	31	-1.0	-49.10	292.69	1.04	-48.06
CC(C)NC(=O)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016468	0	35	-1.0	-51.88	315.76	-2.23	-54.11
CC(NC(=O)CSC1=NNC(=O)[N-]1)C1=NN=CN1C	REAL250005016469	0	31	-1.0	-48.32	288.88	0.56	-47.76
O=C(CSC1=NNC(=O)[N-]1)NC1CCC2=CC=CC=C21	REAL250005016470	0	33	-1.0	-46.03	294.71	2.03	-44.00
CC1=NN(C)C(NC(=O)CSC2=NNC(=O)[N-]2)=C1C	REAL250005016471	0	32	-1.0	-44.58	286.00	0.41	-44.17
CC(CNC(=O)CSC1=NNC(=O)[N-]1)CN1C=CC=N1	REAL250005016472	0	35	-1.0	-46.21	311.35	0.50	-45.71
COCCCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016473	0	32	-1.0	-44.88	290.70	-1.55	-46.43
CCN1C=NN=C1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016474	0	31	-1.0	-48.65	290.96	0.79	-47.86
O=C(CSC1=NNC(=O)[N-]1)NCC1=NC=CS1	REAL250005016475	0	25	-1.0	-44.11	258.73	-2.02	-46.13
O=C(CSC1=NNC(=O)[N-]1)NC1CC[N@@H+]2CCCCC12	REAL250005016476	0	39	0.0	-65.91	314.68	1.79	-64.12
O=C(CSC1=NNC(=O)[N-]1)NC1CC[N@H+]2CCCCC12	REAL250005016476	1	39	0.0	-65.81	314.67	1.80	-64.01
CC(C)(C)C(=O)NNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016477	0	32	-1.0	-43.90	289.80	-1.52	-45.42
COCC1=CC=CC=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016478	0	33	-1.0	-43.70	298.00	0.75	-42.95
NC(=O)CN1C=C(NC(=O)CSC2=NNC(=O)[N-]2)C=N1	REAL250005016479	0	30	-1.0	-59.71	287.11	-4.42	-64.13
CC1=CC=C(CNC(=O)CSC2=NNC(=O)[N-]2)C=N1	REAL250005016480	0	31	-1.0	-44.64	290.39	-0.32	-44.96
NC(=O)CC1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016481	0	36	-1.0	-48.30	306.13	-1.57	-49.87
O=C(CSC1=NNC(=O)[N-]1)NC1CC[N@@H+]2CCCC2C1	REAL250005016482	0	39	0.0	-65.44	318.34	1.46	-63.98
O=C(CSC1=NNC(=O)[N-]1)NC1CC[N@H+]2CCCC2C1	REAL250005016482	1	39	0.0	-65.65	314.79	1.71	-63.94
CC(C)(CNC(=O)CSC1=NNC(=O)[N-]1)C(N)=O	REAL250005016483	0	32	-1.0	-51.22	285.03	-3.91	-55.13
CN(C)C(=O)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016484	0	32	-1.0	-52.44	291.83	-1.94	-54.38
CCN(CC(C)C#N)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016485	0	32	-1.0	-46.21	287.57	1.85	-44.36
COC1=NC=CC=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016486	0	29	-1.0	-43.93	274.29	-2.43	-46.36
NS(=O)(=O)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016487	0	27	-1.0	-55.21	270.76	-7.17	-62.38
COCCN(C(=O)CSC1=NNC(=O)[N-]1)C1CC1	REAL250005016488	0	33	-1.0	-42.75	289.40	0.75	-42.00
O=C(CSC1=NNC(=O)[N-]1)N1CCSCC1	REAL250005016489	0	27	-1.0	-42.34	251.84	0.86	-41.48
COC1=CC=C(NC(=O)CSC2=NNC(=O)[N-]2)C=C1F	REAL250005016490	0	30	-1.0	-44.23	283.59	0.10	-44.13
CC1=CC=C(CNC(=O)CSC2=NNC(=O)[N-]2)S1	REAL250005016491	0	29	-1.0	-42.83	286.06	0.74	-42.09
COCCN1C=C(NC(=O)CSC2=NNC(=O)[N-]2)C=N1	REAL250005016492	0	33	-1.0	-47.93	305.30	-1.61	-49.54
CC(C1=CC=CS1)N(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016493	0	32	-1.0	-43.16	294.18	2.32	-40.84
O=C(CSC1=NNC(=O)[N-]1)N1CCOC2CCCCC21	REAL250005016494	0	37	-1.0	-42.48	299.40	1.06	-41.42
CN1C=C(CCNC(=O)CSC2=NNC(=O)[N-]2)C=N1	REAL250005016495	0	32	-1.0	-48.57	298.26	-0.60	-49.17
CC(=O)NC1CCCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005016496	0	36	-1.0	-54.70	311.70	-0.63	-55.33
CCN(C(=O)CSC1=NNC(=O)[N-]1)C1=CC=CC=C1C	REAL250005016497	0	35	-1.0	-44.40	309.85	4.42	-39.98
CC1=NN=C(CNC(=O)CSC2=NNC(=O)[N-]2)O1	REAL250005016498	0	27	-1.0	-46.31	266.05	-6.21	-52.52
CC1=NC(CNC(=O)CSC2=NNC(=O)[N-]2)=CS1	REAL250005016499	0	28	-1.0	-44.73	280.51	-1.46	-46.19
O=C(CSC1=NNC(=O)[N-]1)NC1=NN=C2C=CC=CN21	REAL250005016500	0	28	-1.0	-57.30	271.53	3.70	-53.60
CCNC(=O)CN(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016501	0	32	-1.0	-51.12	292.20	-1.28	-52.40
CCOC(=O)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016502	0	28	-1.0	-43.20	269.23	-1.13	-44.33
CC1=CC(NC(=O)CSC2=NNC(=O)[N-]2)=NN1	REAL250005016503	0	26	-1.0	-45.06	248.87	-1.28	-46.34
O=C(CSC1=NNC(=O)[N-]1)[N-]C1=NN=CS1	REAL250005016504	0	20	-2.0	-91.69	226.04	-2.98	-94.67
O=C(CSC1=NNC(=O)[N-]1)NC1=NN=CS1	REAL250005016504	1	21	-1.0	-50.90	229.34	-1.86	-52.76
CC1=CSC(NC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005016505	0	25	-1.0	-42.18	254.14	-0.53	-42.71
CC1=CSC([N-]C(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005016505	1	24	-2.0	-87.86	250.84	-1.65	-89.51
CC1=CN=C(NC(=O)CSC2=NNC(=O)[N-]2)S1	REAL250005016506	0	25	-1.0	-47.59	256.30	0.11	-47.48
CC1=NN(C)C(NC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005016507	0	29	-1.0	-45.62	270.15	-0.02	-45.64
CCOCCCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016508	0	35	-1.0	-44.83	312.56	-0.59	-45.42
O=C(CSC1=NNC(=O)[N-]1)NCC1=CC=C(Cl)N=C1	REAL250005016509	0	28	-1.0	-44.67	285.66	-0.51	-45.18
O=C(CSC1=NNC(=O)[N-]1)NCC1CC2=CC=CC=C21	REAL250005016510	0	33	-1.0	-44.93	301.18	2.14	-42.79
CC(CNC(=O)CSC1=NNC(=O)[N-]1)C[NH+]1CCCC1	REAL250005016511	0	41	0.0	-65.45	334.18	1.79	-63.66
CC1=NC=C(CN(C)C(=O)CSC2=NNC(=O)[N-]2)S1	REAL250005016512	0	31	-1.0	-45.78	298.75	0.96	-44.82
O=C(CSC1=NNC(=O)[N-]1)NC1=CC=C(F)C=N1	REAL250005016513	0	25	-1.0	-47.85	250.56	0.48	-47.37
CCN1C=C(NC(=O)CSC2=NNC(=O)[N-]2)C=CC1=O	REAL250005016514	0	32	-1.0	-50.43	297.60	0.46	-49.97
CC1=CC=CC(CNC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005016515	0	31	-1.0	-45.44	290.51	-0.38	-45.82
O=C(CSC1=NNC(=O)[N-]1)NC1CCOCC1	REAL250005016516	0	30	-1.0	-43.53	267.24	-1.86	-45.39
CN(C(=O)CSC1=NNC(=O)[N-]1)C1=CC=C(F)C=C1	REAL250005016517	0	29	-1.0	-43.55	276.45	2.56	-40.99
CCOC1=CC=CC(NC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005016518	0	33	-1.0	-47.71	299.22	0.96	-46.75
O=C(CSC1=NNC(=O)[N-]1)N1CCN(CC2CC2)CC1	REAL250005016519	0	38	-1.0	-42.45	317.47	0.85	-41.60
O=C(CSC1=NNC(=O)[N-]1)N1CC[NH+](CC2CC2)CC1	REAL250005016519	1	39	0.0	-68.91	319.78	3.07	-65.84
C[NH+](C)C(CNC(=O)CSC1=NNC(=O)[N-]1)C1CC1	REAL250005016520	0	38	0.0	-67.60	307.85	2.25	-65.35
O=C(CSC1=NNC(=O)[N-]1)NCCOC1CCCC1	REAL250005016521	0	36	-1.0	-43.94	314.43	-0.04	-43.98
CN(CC1=CC=CC=C1F)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016522	0	32	-1.0	-43.01	291.72	2.85	-40.16
CN(CC1=CC=CC=N1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016523	0	31	-1.0	-49.99	287.00	1.18	-48.81
O=C(CSC1=NNC(=O)[N-]1)NCC1CCCCCCC1	REAL250005016524	0	41	-1.0	-42.52	318.28	2.02	-40.50
CC(C)CCN(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016525	0	34	-1.0	-43.76	292.70	2.04	-41.72
CC1=NC=CC(CNC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005016526	0	30	-1.0	-45.36	285.57	-1.22	-46.58
O=C(CSC1=NNC(=O)[N-]1)NCC1COCCO1	REAL250005016527	0	31	-1.0	-44.32	280.09	-2.94	-47.26
CCN(CCC(=O)OC)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016528	0	34	-1.0	-46.34	307.56	1.68	-44.66
CCNC(=O)CN(CC)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016529	0	35	-1.0	-50.72	312.17	-0.37	-51.09
CC1=NC=CN1CCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016530	0	35	-1.0	-48.33	317.17	0.98	-47.35
CC1=[NH+]C=CN1CCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016530	1	36	0.0	-63.97	320.59	1.46	-62.51
CCCCCN(C(=O)CSC1=NNC(=O)[N-]1)C(C)C	REAL250005016531	0	40	-1.0	-43.32	331.52	3.83	-39.49
CC1=CC(N(C)C(=O)CSC2=NNC(=O)[N-]2)=CC(C)=C1	REAL250005016532	0	35	-1.0	-44.90	312.84	3.81	-41.09
C[N@@H+]1CCC(CNC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005016533	0	35	0.0	-68.34	297.82	0.21	-68.13
C[N@H+]1CCC(CNC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005016533	1	35	0.0	-68.38	297.70	0.23	-68.15
O=C(CSC1=NNC(=O)[N-]1)NCC1CC[N@@H+](C2CC2)C1	REAL250005016534	0	39	0.0	-66.49	329.47	1.66	-64.83
O=C(CSC1=NNC(=O)[N-]1)NCC1CC[N@H+](C2CC2)C1	REAL250005016534	1	39	0.0	-66.05	328.69	1.70	-64.35
CCCNC(=O)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016535	0	35	-1.0	-51.78	316.63	-2.27	-54.05
O=C(CSC1=NNC(=O)[N-]1)NC1=CC=C([N+](=O)[O-])C=C1	REAL250005016536	0	28	-1.0	-45.61	276.06	1.40	-44.21
CC1=CC(C)=C(NC(=O)CSC2=NNC(=O)[N-]2)C(C)=C1	REAL250005016537	0	35	-1.0	-43.86	305.91	3.00	-40.86
CCC1=CC=CC(C)=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016538	0	35	-1.0	-43.35	304.40	3.10	-40.25
CS(=O)(=O)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016539	0	28	-1.0	-56.33	277.67	-4.64	-60.97
CCC(NC(=O)CSC1=NNC(=O)[N-]1)C1=CC=CS1	REAL250005016540	0	32	-1.0	-42.04	296.90	1.38	-40.66
CC(C)(C)[NH+]1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016541	0	41	0.0	-64.81	317.54	2.26	-62.55
CC(C)(C)N1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016541	1	40	-1.0	-42.42	316.01	0.19	-42.23
O=C(CSC1=NNC(=O)[N-]1)NC1=CN=CC=N1	REAL250005016542	0	24	-1.0	-47.74	238.91	-1.43	-49.17
CCC1CCC(CNC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016543	0	41	-1.0	-42.51	328.08	2.26	-40.25
O=C(CSC1=NNC(=O)[N-]1)NC1=CC=CC=C1O	REAL250005016544	0	27	-1.0	-44.12	258.21	-2.01	-46.13
CC1=NN=C([N-]C(=O)CSC2=NNC(=O)[N-]2)S1	REAL250005016545	0	23	-2.0	-93.93	248.03	-2.27	-96.20
CC1=NN=C(NC(=O)CSC2=NNC(=O)[N-]2)S1	REAL250005016545	1	24	-1.0	-50.86	251.32	-1.15	-52.01
O=CN1CCCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016546	0	33	-1.0	-46.45	287.00	0.75	-45.70
O=C(CSC1=NNC(=O)[N-]1)N1CCCC1C1CCCC1	REAL250005016547	0	39	-1.0	-45.14	311.40	3.53	-41.61
O=C(CSC1=NNC(=O)[N-]1)NCCC1=CC=NC=C1	REAL250005016548	0	31	-1.0	-46.52	290.32	-0.15	-46.67
CN1C=C(NC(=O)CSC2=NNC(=O)[N-]2)C=CC1=O	REAL250005016549	0	29	-1.0	-50.33	275.86	-0.47	-50.80
COC1=CC=C(NC(=O)CSC2=NNC(=O)[N-]2)C=C1C	REAL250005016550	0	33	-1.0	-44.67	297.43	0.78	-43.89
CC(C)C1=CSC(NC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005016551	0	31	-1.0	-41.95	293.52	0.75	-41.20
CC(C)C1=CSC([N-]C(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005016551	1	30	-2.0	-88.94	290.25	-0.37	-89.31
O=C(CSC1=NNC(=O)[N-]1)NC1=NC(C2CC2)=CS1	REAL250005016552	0	29	-1.0	-42.13	283.17	0.95	-41.18
O=C(CSC1=NNC(=O)[N-]1)[N-]C1=NC(C2CC2)=CS1	REAL250005016552	1	28	-2.0	-89.18	279.88	-0.17	-89.35
CCN(CCC#N)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016553	0	29	-1.0	-47.10	272.95	1.40	-45.70
O=C(CSC1=NNC(=O)[N-]1)N(C1CC1)C1CCCCC1	REAL250005016554	0	39	-1.0	-43.21	315.35	3.86	-39.35
CC1(NC(=O)CSC2=NNC(=O)[N-]2)CCCCC1	REAL250005016555	0	35	-1.0	-43.06	285.74	1.45	-41.61
N#CCCN(CCC#N)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016556	0	30	-1.0	-52.91	293.78	1.90	-51.01
CC(C#N)CN(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016557	0	29	-1.0	-46.57	267.61	0.96	-45.61
CN(CC1=COC=C1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016558	0	29	-1.0	-46.85	272.78	0.98	-45.87
CC(CC1=CSC=C1)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016559	0	32	-1.0	-45.03	304.53	1.53	-43.50
NC(=O)CN1C=CC(NC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005016560	0	30	-1.0	-56.42	286.93	-3.42	-59.84
O=C(CSC1=NNC(=O)[N-]1)N1CC2CCC1C2	REAL250005016561	0	30	-1.0	-44.41	261.99	1.58	-42.83
CN(CC1CCCCO1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016562	0	36	-1.0	-46.99	304.84	1.67	-45.32
CS(=O)(=O)CCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016563	0	31	-1.0	-53.62	299.17	-3.84	-57.46
CCCN(CC(=O)NC)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016564	0	35	-1.0	-50.89	312.18	-0.46	-51.35
CCC1=NN=C([N-]C(=O)CSC2=NNC(=O)[N-]2)S1	REAL250005016565	0	26	-2.0	-94.12	269.51	-1.51	-95.63
CCC1=NN=C(NC(=O)CSC2=NNC(=O)[N-]2)S1	REAL250005016565	1	27	-1.0	-50.39	272.81	-0.39	-50.78
CC(C)C(C)N(C(=O)CSC1=NNC(=O)[N-]1)C1CC1	REAL250005016566	0	38	-1.0	-42.96	311.65	3.69	-39.27
O=C(CSC1=NNC(=O)[N-]1)NCCN1C=CC=N1	REAL250005016567	0	29	-1.0	-49.38	276.44	-1.17	-50.55
CN(CCC(F)(F)F)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016568	0	28	-1.0	-44.13	271.76	1.13	-43.00
CC[NH+]1CCC(CNC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016569	0	41	0.0	-68.51	332.66	1.75	-66.76
CCC1CCCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005016570	0	35	-1.0	-42.86	284.83	2.27	-40.59
CN(CCC1=CC=NC=C1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016571	0	34	-1.0	-46.27	308.41	2.01	-44.26
CCOC1CCCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005016572	0	36	-1.0	-43.26	306.34	1.01	-42.25
CCC(NC(=O)CSC1=NNC(=O)[N-]1)C(C)C	REAL250005016573	0	34	-1.0	-43.22	284.92	1.02	-42.20
CN(C(=O)CSC1=NNC(=O)[N-]1)C1=CC=CC(C#N)=C1	REAL250005016574	0	30	-1.0	-47.75	290.89	2.89	-44.86
CC1=NOC(C)=C1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016575	0	31	-1.0	-44.34	291.08	-0.38	-44.72
CN(CC1=CSC=N1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016576	0	28	-1.0	-49.07	276.66	0.01	-49.06
COCCOCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016577	0	33	-1.0	-46.33	303.11	-2.85	-49.18
CN(CC(F)(F)F)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016578	0	25	-1.0	-44.67	247.74	0.34	-44.33
CC(CNC(=O)CSC1=NNC(=O)[N-]1)C1CC1	REAL250005016579	0	32	-1.0	-42.79	284.08	0.79	-42.00
CCCC1CCC(NC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016580	0	41	-1.0	-42.91	332.43	2.96	-39.95
CN1C=C(CNC(=O)CSC2=NNC(=O)[N-]2)C=N1	REAL250005016581	0	29	-1.0	-46.34	276.76	-1.35	-47.69
CN(C)C(=O)CCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016582	0	35	-1.0	-49.02	313.33	-1.13	-50.15
CC1=CC=C(CN(C)C(=O)CSC2=NNC(=O)[N-]2)C=C1	REAL250005016583	0	35	-1.0	-45.48	312.24	3.66	-41.82
CC1CCCC(CNC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005016584	0	38	-1.0	-42.52	316.88	1.87	-40.65
CC1CCC(CNC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016585	0	38	-1.0	-42.56	309.84	1.65	-40.91
CC1=CC=C(C(C)NC(=O)CSC2=NNC(=O)[N-]2)S1	REAL250005016586	0	32	-1.0	-42.49	304.95	1.56	-40.93
CCOC(=O)C(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016587	0	31	-1.0	-43.08	289.93	-0.29	-43.37
CCCCNC(=O)NNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016588	0	34	-1.0	-45.96	308.05	-2.24	-48.20
O=C(CSC1=NNC(=O)[N-]1)NNC(=O)NC1CC1	REAL250005016589	0	29	-1.0	-46.03	275.17	-2.92	-48.95
CC1(NC(=O)CSC2=NNC(=O)[N-]2)CCCC1	REAL250005016590	0	32	-1.0	-43.38	272.15	0.39	-42.99
O=C(CSC1=NNC(=O)[N-]1)NC1CC[N@@H+](C2CC2)C1	REAL250005016591	0	36	0.0	-66.38	307.65	1.13	-65.25
O=C(CSC1=NNC(=O)[N-]1)NC1CC[N@H+](C2CC2)C1	REAL250005016591	1	36	0.0	-65.90	307.10	1.03	-64.87
O=C(CSC1=NNC(=O)[N-]1)NC1CCN(C2CC2)C1	REAL250005016591	1	35	-1.0	-42.90	305.98	-1.30	-44.20
CCNC(=O)NNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016592	0	28	-1.0	-46.32	265.05	-3.78	-50.10
O=C(CSC1=NNC(=O)[N-]1)NNC(=O)NCC1CC1	REAL250005016593	0	32	-1.0	-45.86	296.59	-2.23	-48.09
CC1=NOC(CNC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005016594	0	28	-1.0	-44.64	270.87	-0.98	-45.62
O=C(CSC1=NNC(=O)[N-]1)NCC1CCOC1	REAL250005016595	0	30	-1.0	-44.44	270.45	-2.04	-46.48
CN1N=C2CCCC2=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016596	0	33	-1.0	-46.18	292.30	1.20	-44.98
O=C(CSC1=NNC(=O)[N-]1)NCC1=NNC=N1	REAL250005016597	0	25	-1.0	-48.08	248.55	-2.10	-50.18
O=C(CSC1=NNC(=O)[N-]1)NCC1=NN=CN1	REAL250005016597	1	25	-1.0	-49.39	247.96	-1.70	-51.09
N#CCN(C(=O)CSC1=NNC(=O)[N-]1)C1CC1	REAL250005016598	0	27	-1.0	-46.66	259.34	1.15	-45.51
C[N@H+](CCNC(=O)CSC1=NNC(=O)[N-]1)C1CC1	REAL250005016599	0	35	0.0	-66.00	301.25	0.54	-65.46
C[N@@H+](CCNC(=O)CSC1=NNC(=O)[N-]1)C1CC1	REAL250005016599	1	35	0.0	-66.03	301.25	0.53	-65.50
O=C(CSC1=NNC(=O)[N-]1)NCCNC1=CN=CC=N1	REAL250005016600	0	32	-1.0	-47.69	298.65	-2.98	-50.67
O=C(CSC1=NNC(=O)[N-]1)NCC1=NC(C2CC2)=NO1	REAL250005016601	0	31	-1.0	-44.20	296.91	-2.02	-46.22
O=C(CSC1=NNC(=O)[N-]1)NCCNC(=O)C1CC1	REAL250005016602	0	33	-1.0	-47.80	305.65	-2.24	-50.04
CC1=NOC(C)=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016603	0	28	-1.0	-45.43	270.82	-0.50	-45.93
N#CC1(NC(=O)CSC2=NNC(=O)[N-]2)CCC1	REAL250005016604	0	27	-1.0	-49.69	259.10	-0.66	-50.35
N#CCCN(C(=O)CSC1=NNC(=O)[N-]1)C1CC1	REAL250005016605	0	30	-1.0	-45.60	278.67	1.85	-43.75
CC1=NC=C(CNC(=O)CSC2=NNC(=O)[N-]2)S1	REAL250005016606	0	28	-1.0	-43.93	280.65	-1.20	-45.13
CC(C)CN(CCC#N)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016607	0	35	-1.0	-47.06	307.51	2.65	-44.41
CCOC(=O)CN(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016608	0	31	-1.0	-48.14	288.42	1.29	-46.85
O=C(CSC1=NNC(=O)[N-]1)NC1=CC=C2NC=NC2=C1	REAL250005016609	0	29	-1.0	-48.49	273.96	0.36	-48.13
O=C(CSC1=NNC(=O)[N-]1)NC1=CC=C2N=CNC2=C1	REAL250005016609	1	29	-1.0	-48.31	273.61	0.41	-47.90
CC(C)[N@@H+]1CCC(CNC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005016610	0	41	0.0	-66.28	335.61	1.42	-64.86
CC(C)[N@H+]1CCC(CNC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005016610	1	41	0.0	-66.51	334.71	1.36	-65.15
O=C(CSC1=NNC(=O)[N-]1)N1CCN2CCCCC2C1	REAL250005016611	0	38	-1.0	-42.80	309.16	0.30	-42.50
O=C(CSC1=NNC(=O)[N-]1)N1CC[N@@H+]2CCCCC2C1	REAL250005016611	1	39	0.0	-66.56	311.98	2.55	-64.01
O=C(CSC1=NNC(=O)[N-]1)N1CC[N@H+]2CCCCC2C1	REAL250005016611	1	39	0.0	-66.50	311.94	2.53	-63.97
CCN(CC1CCOC1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016612	0	36	-1.0	-43.91	301.49	0.83	-43.08
O=C(CSC1=NNC(=O)[N-]1)NC1=CC=CC(F)=C1F	REAL250005016613	0	26	-1.0	-42.60	260.08	0.90	-41.70
O=C(CSC1=NNC(=O)[N-]1)N1CCN(C2CC2)CC1	REAL250005016614	0	35	-1.0	-42.55	293.03	-0.10	-42.65
CC1=NOC(CCNC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005016615	0	30	-1.0	-48.62	287.02	-2.78	-51.40
CN(CC1CCCC1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016616	0	35	-1.0	-43.66	291.59	2.57	-41.09
COC(=O)C1CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005016617	0	32	-1.0	-45.43	292.59	0.89	-44.54
N#CCN1C=C(NC(=O)CSC2=NNC(=O)[N-]2)C=N1	REAL250005016618	0	27	-1.0	-56.71	270.96	-0.93	-57.64
CC1=CC=C2CCN(C(=O)CSC3=NNC(=O)[N-]3)C2=C1	REAL250005016619	0	33	-1.0	-46.16	293.72	3.63	-42.53
CC(C)CN(C(=O)CSC1=NNC(=O)[N-]1)C1CCCC1	REAL250005016620	0	41	-1.0	-42.79	320.79	3.88	-38.91
CC1CN(C(=O)CSC2=NNC(=O)[N-]2)CC(C)(C)O1	REAL250005016621	0	36	-1.0	-42.23	301.09	0.90	-41.33
CC(C)CCOCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016622	0	38	-1.0	-43.85	330.05	-0.01	-43.86
CCCCOCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016623	0	35	-1.0	-43.99	312.49	-0.53	-44.52
O=C(CSC1=NNC(=O)[N-]1)NCC1=COC=C1	REAL250005016624	0	26	-1.0	-44.14	254.68	-1.19	-45.33
COC1=CC=C(N(C)C(=O)CSC2=NNC(=O)[N-]2)C=N1	REAL250005016625	0	32	-1.0	-44.60	297.11	-0.81	-45.41
CN(C(=O)CSC1=NNC(=O)[N-]1)C1(C#N)CCC1	REAL250005016626	0	30	-1.0	-48.11	275.19	1.20	-46.91
COCC(C)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016627	0	32	-1.0	-43.32	287.35	-1.55	-44.87
CC1=C(CNC(=O)CSC2=NNC(=O)[N-]2)SC=C1	REAL250005016628	0	29	-1.0	-42.70	283.34	0.50	-42.20
CCOC(=O)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016629	0	31	-1.0	-48.71	291.36	-0.47	-49.18
CCCNC(=O)NNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016630	0	31	-1.0	-46.12	286.55	-3.01	-49.13
O=C(CSC1=NNC(=O)[N-]1)NCC1CC=CCC1	REAL250005016631	0	33	-1.0	-42.83	288.31	1.12	-41.71
CC(C)(C)OCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016632	0	35	-1.0	-43.82	303.79	-0.97	-44.79
CC[N@@H+]1CCCC(CNC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005016633	0	41	0.0	-67.72	332.64	1.72	-66.00
CC[N@H+]1CCCC(CNC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005016633	1	41	0.0	-67.68	332.63	1.72	-65.96
CC(C)N(CC1=CC=CO1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016634	0	35	-1.0	-44.45	305.33	2.52	-41.93
CN(C)C(=O)NNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016635	0	28	-1.0	-45.71	263.60	-2.67	-48.38
O=C(CSC1=NNC(=O)[N-]1)NC1COC2=CC=CC=C21	REAL250005016636	0	31	-1.0	-43.74	287.83	0.02	-43.72
COC1=CC=CC(CNC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005016637	0	32	-1.0	-45.42	301.12	-2.51	-47.93
CCN(CC(F)(F)F)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016638	0	28	-1.0	-44.19	267.71	1.25	-42.94
CCN(C(=O)CSC1=NNC(=O)[N-]1)C1CC(=O)NC1=O	REAL250005016639	0	32	-1.0	-51.33	289.92	-2.19	-53.52
CC1=NOC(C(C)NC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005016640	0	30	-1.0	-43.86	285.86	-2.78	-46.64
O=C(CSC1=NNC(=O)[N-]1)[N-]OC1CCCCO1	REAL250005016641	0	30	-2.0	-99.09	278.24	-0.52	-99.61
COC1=CC=CN=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016642	0	29	-1.0	-48.83	272.66	-0.16	-48.99
NC(=O)C1CN(C(=O)CSC2=NNC(=O)[N-]2)CCO1	REAL250005016643	0	31	-1.0	-47.49	280.76	-3.47	-50.96
O=C(CSC1=NNC(=O)[N-]1)N1CCC[N@@H+](C2CC2)CC1	REAL250005016644	0	39	0.0	-63.80	313.46	3.50	-60.30
O=C(CSC1=NNC(=O)[N-]1)N1CCC[N@H+](C2CC2)CC1	REAL250005016644	1	39	0.0	-63.78	313.68	3.52	-60.26
O=C(CSC1=NNC(=O)[N-]1)N1CCCN(C2CC2)CC1	REAL250005016644	1	38	-1.0	-45.05	311.01	1.12	-43.93
COC1=CC=NC=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016645	0	29	-1.0	-46.18	271.94	-1.68	-47.86
C#CCN(CC1=CC=CO1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016646	0	31	-1.0	-47.16	300.07	2.62	-44.54
CCCC(C)(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016647	0	34	-1.0	-42.76	283.58	0.40	-42.36
CCC(CC)(NC(=O)CSC1=NNC(=O)[N-]1)C(N)=O	REAL250005016648	0	35	-1.0	-49.57	296.16	-3.12	-52.69
CC(NC(=O)CSC1=NNC(=O)[N-]1)C(=O)N1CCCC1	REAL250005016649	0	36	-1.0	-45.54	316.00	-0.62	-46.16
N#CC1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016650	0	30	-1.0	-48.26	271.91	1.33	-46.93
CCCN(CC(F)F)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016651	0	31	-1.0	-47.36	280.61	1.80	-45.56
O=C(CSC1=NNC(=O)[N-]1)N1CCC[N@@H+]2CCCC2C1	REAL250005016652	0	39	0.0	-62.85	301.09	2.90	-59.95
O=C(CSC1=NNC(=O)[N-]1)N1CCC[N@H+]2CCCC2C1	REAL250005016652	1	39	0.0	-62.93	300.75	2.93	-60.00
CCCN(C(=O)CSC1=NNC(=O)[N-]1)C1CCCC1	REAL250005016653	0	38	-1.0	-43.02	302.13	3.05	-39.97
CC1=CC(C(C)NC(=O)CSC2=NNC(=O)[N-]2)=C(C)O1	REAL250005016654	0	35	-1.0	-44.28	314.66	1.21	-43.07
CN(C)C1=CC=C(NC(=O)CSC2=NNC(=O)[N-]2)N=C1	REAL250005016655	0	33	-1.0	-49.93	296.95	0.80	-49.13
CC(C)NC(=O)NNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016656	0	31	-1.0	-46.36	285.68	-2.96	-49.32
CCN(CCC(F)(F)F)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016657	0	31	-1.0	-43.93	291.73	2.05	-41.88
CC(C)(NC(=O)CSC1=NNC(=O)[N-]1)C1=CC=CC=C1	REAL250005016658	0	35	-1.0	-42.86	300.23	2.13	-40.73
CN1N=CC=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016659	0	26	-1.0	-45.16	248.21	-0.61	-45.77
CCCCN1N=CC=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016660	0	35	-1.0	-44.31	313.02	1.80	-42.51
CC(C)N(CCC#N)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016661	0	32	-1.0	-47.95	287.88	2.00	-45.95
CC(C)CN(C(=O)CSC1=NNC(=O)[N-]1)C(C)C	REAL250005016662	0	37	-1.0	-43.91	292.31	2.11	-41.80
CCCC(C#N)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016663	0	29	-1.0	-46.34	276.09	0.04	-46.30
CN1C=CSC1=NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016664	0	25	-1.0	-50.68	254.24	-0.07	-50.75
O=C(CSC1=NNC(=O)[N-]1)NC1=CC=CNC1=O	REAL250005016665	0	26	-1.0	-57.91	254.11	-1.52	-59.43
C=C(Br)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016666	0	23	-1.0	-42.75	248.17	-0.99	-43.74
CSC1=NC(NC(=O)CSC2=NNC(=O)[N-]2)=NN1	REAL250005016667	0	26	-1.0	-47.24	268.28	0.70	-46.54
CSC1=NNC(NC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005016667	1	26	-1.0	-42.90	266.38	0.61	-42.29
O=C(CSC1=NNC(=O)[N-]1)NC1CCCNC1=O	REAL250005016668	0	30	-1.0	-53.23	271.03	-3.28	-56.51
COCCCN(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016669	0	32	-1.0	-45.79	287.30	-0.18	-45.97
COCCCCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016670	0	35	-1.0	-44.45	312.20	-0.77	-45.22
O=C(CSC1=NNC(=O)[N-]1)NC1=CC=C2OCCC2=C1	REAL250005016671	0	31	-1.0	-45.92	284.05	0.58	-45.34
CC(CNC(=O)CSC1=NNC(=O)[N-]1)[NH+](C)C	REAL250005016672	0	34	0.0	-66.42	282.44	-0.24	-66.66
CC(C1=CC=CC=N1)N(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016673	0	34	-1.0	-44.99	299.41	2.20	-42.79
C[C@H](NC(=O)CSC1=NNC(=O)[N-]1)C1=CC=CC=N1	REAL250005016674	0	31	-1.0	-44.55	287.84	0.10	-44.45
CC1=C(CN(C)C(=O)CSC2=NNC(=O)[N-]2)C=CO1	REAL250005016675	0	32	-1.0	-46.01	292.73	2.16	-43.85
CC(C1=CC=NC=C1)N(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016676	0	34	-1.0	-45.18	298.83	2.15	-43.03
NC(=O)C1(NC(=O)CSC2=NNC(=O)[N-]2)CCCCC1	REAL250005016677	0	36	-1.0	-49.34	302.59	-2.29	-51.63
CN(C)C1=NC=CC=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016678	0	33	-1.0	-42.75	294.03	0.09	-42.66
CC(C1CC1)N(C(=O)CSC1=NNC(=O)[N-]1)C1CC1	REAL250005016679	0	36	-1.0	-42.53	300.33	3.28	-39.25
COC1=CC(C)=CC=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016680	0	33	-1.0	-44.69	298.08	0.81	-43.88
CC1=C(CNC(=O)CSC2=NNC(=O)[N-]2)C=CO1	REAL250005016681	0	29	-1.0	-43.92	275.79	-0.40	-44.32
O=C(CSC1=NNC(=O)[N-]1)N1CCC2(CC(=O)N2)CC1	REAL250005016682	0	34	-1.0	-47.55	296.60	-1.79	-49.34
CC(C1=CC=CN=C1)N(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016683	0	34	-1.0	-47.15	298.47	2.13	-45.02
O=C(CSC1=NNC(=O)[N-]1)NCC1CCCCO1	REAL250005016684	0	33	-1.0	-43.59	288.91	-1.00	-44.59
CCN(CC1CCCO1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016685	0	36	-1.0	-44.05	307.12	1.30	-42.75
CC1=CC=C(N(C)C(=O)CSC2=NNC(=O)[N-]2)C=C1C	REAL250005016686	0	35	-1.0	-45.06	308.42	3.70	-41.36
O=C(CSC1=NNC(=O)[N-]1)NCCC1=NC=CS1	REAL250005016687	0	28	-1.0	-46.31	280.23	-1.26	-47.57
C#CCNC(=O)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016688	0	28	-1.0	-45.53	278.78	-3.17	-48.70
CC1=NC=CN1CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016689	0	32	-1.0	-49.29	295.67	0.22	-49.07
CC1=[NH+]C=CN1CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016689	1	33	0.0	-63.62	299.09	0.70	-62.92
CCCN(CC(F)(F)F)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016690	0	31	-1.0	-44.75	287.17	1.94	-42.81
CN(C(=O)CSC1=NNC(=O)[N-]1)C(C1CC1)C1CC1	REAL250005016691	0	36	-1.0	-43.97	312.09	3.60	-40.37
O=C(CSC1=NNC(=O)[N-]1)NCC1=CSC=N1	REAL250005016692	0	25	-1.0	-44.77	258.56	-2.17	-46.94
CC(N(C)C(=O)CSC1=NNC(=O)[N-]1)C(C)(C)C	REAL250005016693	0	37	-1.0	-43.90	294.13	2.50	-41.40
CCOCC(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016694	0	32	-1.0	-43.08	288.44	-1.18	-44.26
CC(=O)NC1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016695	0	36	-1.0	-47.75	311.69	-0.63	-48.38
CC(CN1C=NC=N1)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016696	0	31	-1.0	-51.67	289.86	1.55	-50.12
CC1=NC(C(C)(C)NC(=O)CSC2=NNC(=O)[N-]2)=NO1	REAL250005016697	0	33	-1.0	-44.60	297.91	-2.47	-47.07
C#CCCN1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016698	0	36	-1.0	-43.98	313.16	0.59	-43.39
CCC1(C)CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016699	0	38	-1.0	-42.71	300.17	2.41	-40.30
CC(C)(C)N1C=C(NC(=O)CSC2=NNC(=O)[N-]2)C=N1	REAL250005016700	0	35	-1.0	-47.98	310.07	0.49	-47.49
O=C(CSC1=NNC(=O)[N-]1)NC1=CN(C(F)F)N=C1	REAL250005016701	0	26	-1.0	-47.72	262.69	-1.37	-49.09
O=C(CSC1=NNC(=O)[N-]1)N1CCCSCC1	REAL250005016702	0	30	-1.0	-45.45	268.99	1.71	-43.74
O=C(CSC1=NNC(=O)[N-]1)N1CCCC1C1=N[N-]N=N1	REAL250005016703	0	30	-2.0	-97.41	282.13	-1.77	-99.18
O=C(CSC1=NNC(=O)[N-]1)N1CCCC1C1=NN=N[N-]1	REAL250005016703	1	30	-2.0	-97.38	282.19	-1.75	-99.13
CC(CN1CCCC1=O)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016704	0	36	-1.0	-51.41	315.62	0.11	-51.30
CC1CCCCC1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016705	0	38	-1.0	-42.55	306.45	1.48	-41.07
O=C(CSC1=NNC(=O)[N-]1)NCCC1CC2CCC1C2	REAL250005016706	0	39	-1.0	-43.07	319.97	2.14	-40.93
C#CCN(C(=O)CSC1=NNC(=O)[N-]1)C1CCCCC1	REAL250005016707	0	37	-1.0	-44.33	314.78	3.91	-40.42
CCCC(CC)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016708	0	34	-1.0	-43.07	290.63	0.99	-42.08
CCC(NC(=O)CSC1=NNC(=O)[N-]1)C1CCCCC1	REAL250005016709	0	41	-1.0	-42.42	324.35	2.75	-39.67
CN(C(=O)CSC1=NNC(=O)[N-]1)C1CCCCNC1=O	REAL250005016710	0	36	-1.0	-46.87	300.61	-0.86	-47.73
COC(=O)C(C)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016711	0	31	-1.0	-47.93	288.12	-0.66	-48.59
CNC(=O)C1(NC(=O)CSC2=NNC(=O)[N-]2)CCCC1	REAL250005016712	0	36	-1.0	-50.25	308.93	-1.83	-52.08
O=C(CSC1=NNC(=O)[N-]1)NCC(=O)OCC1CC1	REAL250005016713	0	32	-1.0	-43.05	300.90	0.45	-42.60
CN(CC1CCCO1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016714	0	33	-1.0	-47.68	287.09	0.73	-46.95
CCN1N=CC=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016715	0	29	-1.0	-44.81	270.02	0.26	-44.55
CC(C)CC(C#N)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016716	0	32	-1.0	-46.15	293.29	0.59	-45.56
N#CC(NC(=O)CSC1=NNC(=O)[N-]1)C1CCOC1	REAL250005016717	0	31	-1.0	-48.03	285.96	-1.92	-49.95
CN(CCC1CCCCC1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016718	0	41	-1.0	-43.76	334.32	3.93	-39.83
COCCN1C=CC(NC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005016719	0	33	-1.0	-45.64	305.11	-0.62	-46.26
CC(C)N1CC(NC(=O)CSC2=NNC(=O)[N-]2)CC1=O	REAL250005016720	0	36	-1.0	-48.83	314.39	-0.46	-49.29
C[NH+]1CCC(CNC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016721	0	38	0.0	-69.52	315.01	1.08	-68.44
CC1=CC=C(N(C)C(=O)CSC2=NNC(=O)[N-]2)C=C1	REAL250005016722	0	32	-1.0	-44.61	291.43	3.17	-41.44
CC(C)CCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016723	0	34	-1.0	-42.96	296.10	0.67	-42.29
COCCC(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016724	0	32	-1.0	-43.56	288.96	-1.33	-44.89
CC1=CC=CC(CCNC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005016725	0	35	-1.0	-44.73	316.85	2.29	-42.44
CC1=CC=CC(CCNC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005016726	0	35	-1.0	-44.73	316.85	2.29	-42.44
O=C(CSC1=NNC(=O)[N-]1)NCC1CCOCC1	REAL250005016727	0	33	-1.0	-44.11	287.14	-1.15	-45.26
CC1=CN(CCCNC(=O)CSC2=NNC(=O)[N-]2)N=C1	REAL250005016728	0	35	-1.0	-46.92	319.82	0.27	-46.65
CC1CCC(C)(NC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016729	0	38	-1.0	-43.07	306.58	2.04	-41.03
O=C(CSC1=NNC(=O)[N-]1)NC1(C2=CC=CC=C2)CC1	REAL250005016730	0	33	-1.0	-45.78	296.54	2.02	-43.76
O=C(CSC1=NNC(=O)[N-]1)NC1CCSCC1	REAL250005016731	0	30	-1.0	-43.32	276.38	0.22	-43.10
CC1(C)CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016732	0	35	-1.0	-42.81	286.03	1.93	-40.88
CCC(=O)N1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016733	0	36	-1.0	-47.91	307.38	0.73	-47.18
CC(C)C1=NN=C(NC(=O)CSC2=NNC(=O)[N-]2)N1	REAL250005016734	0	31	-1.0	-43.25	284.47	1.96	-41.29
CC(C)C1=NNC(NC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005016734	1	31	-1.0	-42.64	286.34	1.35	-41.29
CC(C)C1=NC(NC(=O)CSC2=NNC(=O)[N-]2)=NN1	REAL250005016734	1	31	-1.0	-48.11	286.95	1.43	-46.68
CCC(CC)N(C(=O)CSC1=NNC(=O)[N-]1)C1CC1	REAL250005016735	0	38	-1.0	-43.37	314.82	4.12	-39.25
COCCN(CC(F)F)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016736	0	32	-1.0	-45.73	290.49	0.21	-45.52
CN(CC(C)(C)C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016737	0	34	-1.0	-43.62	281.28	1.84	-41.78
N#CC1(NC(=O)CSC2=NNC(=O)[N-]2)CCCCC1	REAL250005016738	0	33	-1.0	-49.51	287.02	0.26	-49.25
N#CCN(CC#N)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016739	0	24	-1.0	-52.51	252.32	0.48	-52.03
N#CC1(NC(=O)CSC2=NNC(=O)[N-]2)CCSC1	REAL250005016740	0	28	-1.0	-48.89	272.86	-0.41	-49.30
CCC(C)(C#N)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016741	0	29	-1.0	-49.03	265.08	-0.83	-49.86
C[NH+]1CCC(CCNC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016742	0	41	0.0	-67.98	335.24	1.63	-66.35
CCN(CC1=COC=C1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016743	0	32	-1.0	-46.55	292.75	1.90	-44.65
CN1C=C(CCCNC(=O)CSC2=NNC(=O)[N-]2)C=N1	REAL250005016744	0	35	-1.0	-47.80	319.76	0.18	-47.62
O=C(CSC1=NNC(=O)[N-]1)NC1=C2C=CNC2=CC=C1	REAL250005016745	0	30	-1.0	-46.88	278.71	0.79	-46.09
CCC(C)(NC(=O)CSC1=NNC(=O)[N-]1)C(=O)OC	REAL250005016746	0	34	-1.0	-42.37	297.35	0.25	-42.12
CC(C)CC1CCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005016747	0	38	-1.0	-44.44	314.11	2.96	-41.48
CCN(CC1=CC=NC=C1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016748	0	34	-1.0	-46.06	306.26	2.15	-43.91
CN(C(=O)CSC1=NNC(=O)[N-]1)C1CCCCCCC1	REAL250005016749	0	41	-1.0	-43.95	313.68	3.26	-40.69
CC1=CC=C(CN(C)C(=O)CSC2=NNC(=O)[N-]2)S1	REAL250005016750	0	32	-1.0	-45.83	304.15	2.90	-42.93
CC1CN(C(=O)CSC2=NNC(=O)[N-]2)CCCO1	REAL250005016751	0	33	-1.0	-43.30	280.77	0.88	-42.42
N#CC1=CC(NC(=O)CSC2=NNC(=O)[N-]2)=CC=C1F	REAL250005016752	0	27	-1.0	-49.11	274.92	1.15	-47.96
C[NH+](C)C1CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005016753	0	35	0.0	-70.13	295.12	1.36	-68.77
COCC(C)(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016754	0	32	-1.0	-43.49	279.46	-1.66	-45.15
O=C(CSC1=NNC(=O)[N-]1)N1CCCC1C1CCC1	REAL250005016755	0	36	-1.0	-45.15	296.93	2.79	-42.36
CCN(C(=O)CSC1=NNC(=O)[N-]1)C1CCCCC1C	REAL250005016756	0	41	-1.0	-43.08	297.45	3.19	-39.89
CC(C)[N@@H+]1CCCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016757	0	41	0.0	-64.99	317.04	3.08	-61.91
CC(C)[N@H+]1CCCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016757	1	41	0.0	-64.99	317.09	3.10	-61.89
O=C(CSC1=NNC(=O)[N-]1)N1CCC([NH+]2CCCC2)C1	REAL250005016758	0	39	0.0	-67.89	321.73	2.60	-65.29
CN(CCS(C)(=O)=O)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016759	0	31	-1.0	-53.15	295.77	-2.48	-55.63
CSC1=CC=C(NC(=O)CSC2=NNC(=O)[N-]2)C=N1	REAL250005016760	0	29	-1.0	-43.84	286.52	0.14	-43.70
CC(C)N(C(=O)CSC1=NNC(=O)[N-]1)C1CC1	REAL250005016761	0	32	-1.0	-42.88	274.20	1.91	-40.97
CC[N@H+](CCNC(=O)CSC1=NNC(=O)[N-]1)C1CC1	REAL250005016762	0	38	0.0	-65.56	320.84	1.19	-64.37
CC[N@@H+](CCNC(=O)CSC1=NNC(=O)[N-]1)C1CC1	REAL250005016762	1	38	0.0	-66.35	316.52	1.06	-65.29
O=C(CSC1=NNC(=O)[N-]1)N1CCS(=O)(=O)CC1	REAL250005016763	0	29	-1.0	-49.15	270.66	-2.85	-52.00
COCC[N@H+](C)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016764	0	38	0.0	-67.97	322.27	-1.03	-69.00
COCC[N@@H+](C)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016764	1	38	0.0	-68.31	322.32	-1.03	-69.34
CC[NH+]1CCC(N(C)C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016765	0	41	0.0	-68.46	326.19	2.84	-65.62
CN(CCC1=CC=CC=N1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016766	0	34	-1.0	-45.32	307.45	1.98	-43.34
CC(CNC(=O)CSC1=NNC(=O)[N-]1)[N@H+](C)C1CC1	REAL250005016767	0	38	0.0	-64.97	317.46	1.08	-63.89
CC(CNC(=O)CSC1=NNC(=O)[N-]1)[N@@H+](C)C1CC1	REAL250005016767	1	38	0.0	-63.86	308.75	1.57	-62.29
CCS(=O)(=O)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016768	0	31	-1.0	-55.80	299.14	-3.74	-59.54
CC1=CC=CC(N(C)C(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005016769	0	32	-1.0	-44.85	291.44	3.16	-41.69
CC(C)(NC(=O)CSC1=NNC(=O)[N-]1)C1CCCCC1	REAL250005016770	0	41	-1.0	-42.35	318.68	2.12	-40.23
CC1=NN(C)C=C1C(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016771	0	35	-1.0	-46.87	314.70	-0.01	-46.88
COC1=CC=C(NC(=O)CSC2=NNC(=O)[N-]2)C(C)=C1	REAL250005016772	0	33	-1.0	-44.58	296.15	0.91	-43.67
CCCCC1CCCC1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016773	0	41	-1.0	-42.77	337.09	3.23	-39.54
CC1=NOC(CCCNC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005016774	0	33	-1.0	-47.58	308.52	-2.01	-49.59
O=C(CSC1=NNC(=O)[N-]1)N1CCNC(=O)CC1	REAL250005016775	0	30	-1.0	-46.54	264.38	-2.21	-48.75
CC1=NC(NC(=O)CSC2=NNC(=O)[N-]2)=NN1	REAL250005016776	0	25	-1.0	-49.53	246.37	0.27	-49.26
CC1=NN=C(NC(=O)CSC2=NNC(=O)[N-]2)N1	REAL250005016776	1	25	-1.0	-44.01	243.68	0.78	-43.23
C[NH+](C)CC1CCCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005016777	0	41	0.0	-59.77	320.99	2.90	-56.87
O=C(CSC1=NNC(=O)[N-]1)N1CCC2(C1)OCCO2	REAL250005016778	0	32	-1.0	-45.56	284.83	-1.00	-46.56
CCN(CC(=O)OC)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016779	0	31	-1.0	-47.81	286.53	1.28	-46.53
CCC(C)[N@H+](C)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016780	0	40	0.0	-66.12	321.00	0.91	-65.21
CCC(C)[N@@H+](C)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016780	1	40	0.0	-66.68	324.74	0.95	-65.73
CCCN1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016781	0	37	-1.0	-42.50	306.28	-0.08	-42.58
CCC[NH+]1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016781	1	38	0.0	-68.78	309.27	2.24	-66.54
CC1=NC=C(NC(=O)CSC2=NNC(=O)[N-]2)C=N1	REAL250005016782	0	27	-1.0	-45.33	259.63	-1.30	-46.63
O=C(CSC1=NNC(=O)[N-]1)NC1=CN=C(C2CC2)N=C1	REAL250005016783	0	31	-1.0	-45.66	289.95	0.41	-45.25
CCC(C)N1N=CC=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016784	0	35	-1.0	-44.25	308.32	1.62	-42.63
CNC(=O)CCN(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016785	0	32	-1.0	-48.82	291.74	-1.72	-50.54
CCN(CC1=CN(C)N=C1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016786	0	35	-1.0	-50.16	314.82	1.72	-48.44
O=C(CSC1=NNC(=O)[N-]1)NCCCC1=NC=CS1	REAL250005016787	0	31	-1.0	-45.66	301.73	-0.49	-46.15
CC1=CC(NC(=O)CSC2=NNC(=O)[N-]2)=CC=C1F	REAL250005016788	0	29	-1.0	-43.73	274.86	1.44	-42.29
COCCN(CCC#N)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016789	0	33	-1.0	-47.53	304.33	0.57	-46.96
CN(CC[NH+]1CCCC1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016790	0	38	0.0	-63.45	316.05	2.46	-60.99
CC1=C(C)C(NC(=O)CSC2=NNC(=O)[N-]2)=NN1	REAL250005016791	0	29	-1.0	-49.70	270.19	-0.44	-50.14
CC1=C(C2CC2)NN=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016792	0	33	-1.0	-48.93	300.42	1.13	-47.80
CC(C)CN1N=CC=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016793	0	35	-1.0	-44.23	305.25	1.52	-42.71
CC(C)C1C(=O)NCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005016794	0	36	-1.0	-46.81	303.65	-0.66	-47.47
O=C(CSC1=NNC(=O)[N-]1)NCC(=O)N1CCCCC1	REAL250005016795	0	36	-1.0	-45.11	310.72	-0.55	-45.66
CC1(C)C(=O)NCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005016796	0	33	-1.0	-46.32	282.01	-1.71	-48.03
O=C(CSC1=NNC(=O)[N-]1)NC1=CNC=CC1=O	REAL250005016797	0	26	-1.0	-66.01	253.88	-0.45	-66.46
CC1C(=O)NCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005016798	0	30	-1.0	-47.54	268.81	-2.17	-49.71
NC(=O)CN(CC(N)=O)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016799	0	30	-1.0	-54.95	287.04	-6.21	-61.16
C[NH+](C)C1CCCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005016800	0	38	0.0	-66.40	305.15	2.03	-64.37
O=C(CSC1=NNC(=O)[N-]1)N1CCCC1C1CC1	REAL250005016801	0	33	-1.0	-45.28	282.40	2.29	-42.99
CCCC1CCCCC1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016802	0	41	-1.0	-43.27	335.23	2.80	-40.47
CN1C=CN=C1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016803	0	29	-1.0	-46.48	273.60	-0.83	-47.31
O=C(CSC1=NNC(=O)[N-]1)NCC(=O)N1CCCC1	REAL250005016804	0	33	-1.0	-45.79	297.09	-1.29	-47.08
N#CC1CN(C(=O)CSC2=NNC(=O)[N-]2)CCO1	REAL250005016805	0	28	-1.0	-45.19	263.40	-0.93	-46.12
O=C(CSC1=NNC(=O)[N-]1)NCC1=N[N-]N=N1	REAL250005016806	0	23	-2.0	-80.65	238.99	-4.53	-85.18
O=C(CSC1=NNC(=O)[N-]1)NCC1=NN=N[N-]1	REAL250005016806	1	23	-2.0	-80.68	239.05	-4.51	-85.19
CN(C(=O)CSC1=NNC(=O)[N-]1)C1C[NH+]2CCC1CC2	REAL250005016807	0	39	0.0	-72.28	300.06	1.99	-70.29
CN(C(=O)CSC1=NNC(=O)[N-]1)C1CN2CCC1CC2	REAL250005016807	1	38	-1.0	-43.48	296.90	-0.43	-43.91
CCCCN(CCOC)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016808	0	38	-1.0	-42.86	326.47	1.61	-41.25
O=C(CSC1=NNC(=O)[N-]1)NC1CCCOC1	REAL250005016809	0	30	-1.0	-45.07	267.23	-1.84	-46.91
C[NH+](C)C1CCCCC1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016810	0	41	0.0	-66.35	324.19	1.61	-64.74
C[NH+]1CCC(C#N)(NC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016811	0	36	0.0	-78.14	306.35	0.14	-78.00
CN1CCC(C#N)(NC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016811	1	35	-1.0	-48.69	303.58	-2.27	-50.96
CS(=O)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016812	0	27	-1.0	-54.13	268.29	-3.60	-57.73
CC1=NN=C(CCNC(=O)CSC2=NNC(=O)[N-]2)N1	REAL250005016813	0	31	-1.0	-54.24	291.43	-1.11	-55.35
CC1CN(C)CCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005016814	0	34	-1.0	-42.34	282.56	-0.92	-43.26
CC1C[N@H+](C)CCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005016814	1	35	0.0	-70.31	285.31	1.47	-68.84
CC1C[N@@H+](C)CCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005016814	1	35	0.0	-69.91	287.01	1.65	-68.26
C=C1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016815	0	30	-1.0	-42.81	264.21	1.52	-41.29
O=C(CSC1=NNC(=O)[N-]1)N1CC2=CC=CC=C2C1	REAL250005016816	0	30	-1.0	-43.48	276.74	2.40	-41.08
CCCCN(C(=O)CSC1=NNC(=O)[N-]1)C(C)CC	REAL250005016817	0	40	-1.0	-43.38	330.05	4.13	-39.25
C=CC(=O)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016818	0	30	-1.0	-48.19	286.99	-3.28	-51.47
CC(NC(=O)CSC1=NNC(=O)[N-]1)C1=NC=CS1	REAL250005016819	0	28	-1.0	-43.05	278.80	-1.16	-44.21
CC(CC1=CC=CS1)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016820	0	32	-1.0	-44.52	305.92	1.61	-42.91
C#CC1=CC=CC(N(C)C(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005016821	0	31	-1.0	-47.17	297.30	3.69	-43.48
CN(C(=O)CSC1=NNC(=O)[N-]1)C1=NC=CS1	REAL250005016822	0	25	-1.0	-48.47	250.56	0.95	-47.52
CC1=CSC(N(C)C(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005016823	0	28	-1.0	-42.34	271.61	1.31	-41.03
O=C(CSC1=NNC(=O)[N-]1)NCCN1C=NC=N1	REAL250005016824	0	28	-1.0	-51.38	271.19	0.27	-51.11
CN(CC1=NC=CN1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016825	0	29	-1.0	-52.62	271.47	-0.24	-52.86
CC(C)N1C=NN=C1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016826	0	34	-1.0	-47.76	309.81	1.18	-46.58
CC(C)CN(CC(C)C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016827	0	40	-1.0	-43.64	322.58	3.43	-40.21
COC(=O)C(C)CN(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016828	0	34	-1.0	-45.57	301.75	1.29	-44.28
CNC(=O)CCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016829	0	32	-1.0	-49.02	295.15	-3.07	-52.09
O=C(CSC1=NNC(=O)[N-]1)NCCCCN1C=CN=C1	REAL250005016830	0	35	-1.0	-49.82	318.92	1.97	-47.85
CC[NH+](CC)CC(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016831	0	40	0.0	-65.08	325.96	1.69	-63.39
CCOC(=O)CN(CC)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016832	0	34	-1.0	-47.63	308.39	2.20	-45.43
CC(NC(=O)CSC1=NNC(=O)[N-]1)C1CC[NH+](C)CC1	REAL250005016833	0	41	0.0	-69.47	332.66	1.85	-67.62
CN(C(=O)CSC1=NNC(=O)[N-]1)C1=CC=CN=C1	REAL250005016834	0	28	-1.0	-46.34	264.88	0.71	-45.63
O=C(CSC1=NNC(=O)[N-]1)N1CCCC2=NNN=C21	REAL250005016835	0	29	-1.0	-46.03	263.55	-0.36	-46.39
O=C(CSC1=NNC(=O)[N-]1)NCC1CCCNC1=O	REAL250005016836	0	33	-1.0	-48.65	290.72	-2.37	-51.02
CC[N@H+](CCNC(=O)CSC1=NNC(=O)[N-]1)C(C)C	REAL250005016837	0	40	0.0	-64.93	320.63	0.74	-64.19
CC[N@@H+](CCNC(=O)CSC1=NNC(=O)[N-]1)C(C)C	REAL250005016837	1	40	0.0	-66.06	314.53	0.62	-65.44
CC(C)[N@H+](C)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016838	0	37	0.0	-66.26	306.41	0.31	-65.95
CC(C)[N@@H+](C)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016838	1	37	0.0	-66.28	306.41	0.32	-65.96
O=C(CSC1=NNC(=O)[N-]1)N1CCS(=O)CC1	REAL250005016839	0	28	-1.0	-54.88	261.36	-1.78	-56.66
CC1=C(C)SC(NC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005016840	0	28	-1.0	-42.91	273.00	0.18	-42.73
C[NH+](C)CC1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016841	0	41	0.0	-71.74	327.08	3.01	-68.73
CCN(CC(=O)NC)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016842	0	32	-1.0	-51.12	290.69	-1.21	-52.33
NC(=O)N1CCC(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005016843	0	32	-1.0	-54.17	290.44	-4.10	-58.27
CC[N@@H+]1CCCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016844	0	38	0.0	-65.35	302.27	2.79	-62.56
CC[N@H+]1CCCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016844	1	38	0.0	-65.46	302.08	2.78	-62.68
CCN1CCCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016844	1	37	-1.0	-43.43	301.53	0.92	-42.51
C[NH+](C)C1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016845	0	38	0.0	-69.78	304.83	2.07	-67.71
C=CC[NH+]1CCC(NC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016846	0	39	0.0	-68.37	326.86	1.59	-66.78
CC(C)C(=O)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016847	0	35	-1.0	-47.56	314.69	-2.33	-49.89
CN1C=CC=C(NC(=O)CSC2=NNC(=O)[N-]2)C1=O	REAL250005016848	0	29	-1.0	-58.90	274.32	0.62	-58.28
CN1CC(NC(=O)CSC2=NNC(=O)[N-]2)CC1=O	REAL250005016849	0	30	-1.0	-49.07	277.12	-2.04	-51.11
CC1=NNC=C1C(=O)NNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016850	0	30	-1.0	-47.39	286.96	-3.37	-50.76
CC1=CN=CC=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016851	0	28	-1.0	-44.18	261.79	-0.17	-44.35
O=C(CSC1=NNC(=O)[N-]1)N[N-]C(=O)C1=NNN=C1	REAL250005016852	0	25	-2.0	-89.99	262.31	-6.15	-96.14
CC1=NOC(CNC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005016853	0	27	-1.0	-44.01	265.52	-3.54	-47.55
CN(CC(F)F)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016854	0	25	-1.0	-46.80	241.18	0.19	-46.61
NC(=O)CN(C(=O)CSC1=NNC(=O)[N-]1)C1CCCC1	REAL250005016855	0	36	-1.0	-50.76	298.85	-1.28	-52.04
CCC(CC)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016856	0	34	-1.0	-42.77	286.97	0.57	-42.20
CN(CC1CC[NH+](C)CC1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016857	0	41	0.0	-62.86	328.58	2.99	-59.87
CC1=CC=NC=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016858	0	28	-1.0	-46.60	260.82	-0.24	-46.84
CC1CN(C(=O)CSC2=NNC(=O)[N-]2)CCS1	REAL250005016859	0	30	-1.0	-42.24	272.62	1.53	-40.71
N#CCCN(CC1CC1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016860	0	33	-1.0	-46.91	306.28	3.01	-43.90
CC(C)CCN(CCC#N)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016861	0	38	-1.0	-48.26	333.52	3.46	-44.80
CC1CCCC(C)N1C(=O)CSC1=NNC(=O)[N-]1	REAL250005016862	0	35	-1.0	-42.70	282.23	2.24	-40.46
O=C(CSC1=NNC(=O)[N-]1)N(C1CC1)C1CCCC1	REAL250005016863	0	36	-1.0	-43.38	296.16	3.19	-40.19
CC(CC#N)N(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016864	0	29	-1.0	-53.83	268.61	1.13	-52.70
CC(C)N(C(=O)CSC1=NNC(=O)[N-]1)C1CCCC1	REAL250005016865	0	38	-1.0	-42.56	303.74	3.21	-39.35
C=CCN(C(=O)CSC1=NNC(=O)[N-]1)C(C)C	REAL250005016866	0	32	-1.0	-43.54	280.85	2.11	-41.43
CCN(CC(=O)N(C)C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016867	0	35	-1.0	-51.27	308.46	0.71	-50.56
CCNC(=O)CN(CC)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016868	0	35	-1.0	-50.72	312.17	-0.37	-51.09
COC(=O)[C@H](C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016869	0	28	-1.0	-43.40	268.05	-1.22	-44.62
O=C(CSC1=NNC(=O)[N-]1)NCC1=NN=CN1C1CC1	REAL250005016870	0	32	-1.0	-48.02	298.45	1.26	-46.76
CCOCCN(CC)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016871	0	35	-1.0	-42.94	305.33	1.05	-41.89
NC(=O)C1CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005016872	0	30	-1.0	-46.86	274.71	-3.09	-49.95
CC(C)OC(=O)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016873	0	31	-1.0	-43.37	289.48	-0.41	-43.78
O=C(CSC1=NNC(=O)[N-]1)N(CC(F)F)C1CC1	REAL250005016874	0	29	-1.0	-46.17	267.86	1.56	-44.61
CC1=NOC(C)=C1CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016875	0	34	-1.0	-47.80	312.58	0.39	-47.41
CCCOC(=O)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016876	0	34	-1.0	-48.45	312.86	0.32	-48.13
O=C(CSC1=NNC(=O)[N-]1)N1CCN2C=NN=C2C1	REAL250005016877	0	29	-1.0	-49.98	265.39	1.69	-48.29
CCCCOC(=O)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016878	0	34	-1.0	-42.94	312.23	0.45	-42.49
O=C(CSC1=NNC(=O)[N-]1)NCC1COCCO1	REAL250005016879	0	31	-1.0	-44.32	280.09	-2.94	-47.26
O=C(CSC1=NNC(=O)[N-]1)N1CC[N@@H+]2CCCC2C1	REAL250005016880	0	36	0.0	-66.28	293.75	1.96	-64.32
O=C(CSC1=NNC(=O)[N-]1)N1CC[N@H+]2CCCC2C1	REAL250005016880	1	36	0.0	-66.29	293.73	1.94	-64.35
CC(C)C(NC(=O)CSC1=NNC(=O)[N-]1)C(N)=O	REAL250005016881	0	32	-1.0	-48.23	286.91	-3.60	-51.83
CC(C)(C)CN(CCC#N)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016882	0	38	-1.0	-46.82	319.58	3.05	-43.77
CC(C)C1CCCC(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005016883	0	41	-1.0	-42.65	327.75	2.67	-39.98
CN1C=NN=C1CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016884	0	31	-1.0	-53.38	291.00	0.66	-52.72
C[C@H](NC(=O)CSC1=NNC(=O)[N-]1)C1=CC=CC=C1	REAL250005016885	0	32	-1.0	-43.32	291.48	1.69	-41.63
C[C@@H](NC(=O)CSC1=NNC(=O)[N-]1)C1=CC=CC=C1	REAL250005016886	0	32	-1.0	-43.30	291.45	1.69	-41.61
CCN1C=NN=C1CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016887	0	34	-1.0	-52.45	312.49	1.55	-50.90
N#CCCCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016888	0	29	-1.0	-50.31	277.89	-0.11	-50.42
C[N@@H+]1CCCC(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005016889	0	35	0.0	-69.88	291.09	0.90	-68.98
C[N@H+]1CCCC(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005016889	1	35	0.0	-69.88	291.08	0.87	-69.01
CN1CCCC(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005016889	1	34	-1.0	-44.29	292.40	-2.01	-46.30
CS(=O)(=O)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016890	0	30	-1.0	-53.26	292.58	-6.01	-59.27
CC1CCCC1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016891	0	32	-1.0	-43.17	278.65	0.62	-42.55
CN(C(=O)CSC1=NNC(=O)[N-]1)C1CCOC1	REAL250005016892	0	30	-1.0	-43.91	262.54	-0.86	-44.77
CC1=C(CNC(=O)CSC2=NNC(=O)[N-]2)SC=N1	REAL250005016893	0	28	-1.0	-43.82	278.25	-1.40	-45.22
CC1=CC=CN=C1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016894	0	31	-1.0	-45.19	285.99	-0.47	-45.66
CCC(C)C(C)N(C(=O)CSC1=NNC(=O)[N-]1)C1CC1	REAL250005016895	0	41	-1.0	-44.31	321.31	3.73	-40.58
C[N@H+](CCNC(=O)CSC1=NNC(=O)[N-]1)C1CCCC1	REAL250005016896	0	41	0.0	-67.47	332.07	1.68	-65.79
C[N@@H+](CCNC(=O)CSC1=NNC(=O)[N-]1)C1CCCC1	REAL250005016896	1	41	0.0	-67.55	332.06	1.69	-65.86
CCC1C(=O)NCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005016897	0	33	-1.0	-45.74	277.51	-1.70	-47.44
CC(C)(C)CCCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016898	0	40	-1.0	-42.90	333.76	1.85	-41.05
O=C(CSC1=NNC(=O)[N-]1)NNC(=O)CC1=NNC=C1	REAL250005016899	0	30	-1.0	-50.82	290.46	-3.26	-54.08
CCCC[N@H+](C)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016900	0	40	0.0	-69.11	332.71	1.31	-67.80
CCCC[N@@H+](C)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016900	1	40	0.0	-69.11	332.71	1.31	-67.80
C[C@H]1CC[C@H](NC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016901	0	35	-1.0	-43.38	297.13	1.14	-42.24
COCC1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016902	0	36	-1.0	-43.61	305.48	0.76	-42.85
CCN(CC1CC1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016903	0	32	-1.0	-43.82	282.31	2.41	-41.41
CC1(CNC(=O)CSC2=NNC(=O)[N-]2)CCCC1	REAL250005016904	0	35	-1.0	-42.50	295.87	1.19	-41.31
O=C(CSC1=NNC(=O)[N-]1)NCC1CCSCC1	REAL250005016905	0	33	-1.0	-43.86	295.78	0.99	-42.87
O=C(CSC1=NNC(=O)[N-]1)NCCOCC1CC1	REAL250005016906	0	33	-1.0	-44.19	301.16	-0.53	-44.72
C[N@@H+]1CCCC(CNC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005016907	0	38	0.0	-68.97	314.97	1.07	-67.90
C[N@H+]1CCCC(CNC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005016907	1	38	0.0	-68.97	314.98	1.06	-67.91
CC1(C)CC1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016908	0	32	-1.0	-42.77	285.60	0.52	-42.25
COCC(C)(NC(=O)CSC1=NNC(=O)[N-]1)C(N)=O	REAL250005016909	0	33	-1.0	-51.40	296.73	-5.41	-56.81
O=C(CSC1=NNC(=O)[N-]1)NC1CC[N@H+](CC2CC2)C1	REAL250005016910	0	39	0.0	-69.21	327.43	1.94	-67.27
O=C(CSC1=NNC(=O)[N-]1)NC1CC[N@@H+](CC2CC2)C1	REAL250005016910	1	39	0.0	-69.21	327.42	1.93	-67.28
CC1=C(CN(C)C(=O)CSC2=NNC(=O)[N-]2)SC=N1	REAL250005016911	0	31	-1.0	-45.49	291.51	0.74	-44.75
CCC1=CC=CC=C1N(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016912	0	35	-1.0	-44.26	305.80	4.20	-40.06
CCC1=NNC(CNC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005016913	0	32	-1.0	-44.19	297.21	-1.47	-45.66
CCC1=CC(CNC(=O)CSC2=NNC(=O)[N-]2)=NN1	REAL250005016913	1	32	-1.0	-45.24	297.27	-1.47	-46.71
O=C(CSC1=NNC(=O)[N-]1)NNC(=O)C1CCC1	REAL250005016914	0	30	-1.0	-44.27	278.10	-1.42	-45.69
CNC(=O)C1CCCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005016915	0	36	-1.0	-45.27	309.69	-0.81	-46.08
CC[N@@H+]1CCCCC1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016916	0	41	0.0	-64.19	325.80	1.93	-62.26
CC[N@H+]1CCCCC1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016916	1	41	0.0	-65.38	321.33	1.20	-64.18
CCC(C[NH+]1CCCC1)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016917	0	41	0.0	-67.32	330.48	2.14	-65.18
CCC1CCCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016918	0	38	-1.0	-43.58	305.12	3.28	-40.30
CC(C)(NC(=O)CSC1=NNC(=O)[N-]1)C1=NC=CS1	REAL250005016919	0	31	-1.0	-43.09	290.24	-0.84	-43.93
CSC1=CC=C(NC(=O)CSC2=NNC(=O)[N-]2)N=C1	REAL250005016920	0	29	-1.0	-48.00	284.45	1.39	-46.61
CC(C)C1=NOC(CNC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005016921	0	34	-1.0	-44.28	311.41	0.29	-43.99
COCC1CCCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005016922	0	36	-1.0	-46.13	305.68	0.72	-45.41
COCC1CCCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005016923	0	36	-1.0	-46.13	305.68	0.72	-45.41
O=C(CSC1=NNC(=O)[N-]1)NC1CCC(=O)NC1	REAL250005016924	0	30	-1.0	-47.73	273.19	-3.44	-51.17
NC(=O)C1(CNC(=O)CSC2=NNC(=O)[N-]2)CCCC1	REAL250005016925	0	36	-1.0	-45.99	310.68	-2.80	-48.79
CC1=NNC(CNC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005016926	0	29	-1.0	-44.30	275.78	-2.21	-46.51
CC1=CC(CNC(=O)CSC2=NNC(=O)[N-]2)=NN1	REAL250005016926	1	29	-1.0	-45.69	275.78	-2.21	-47.90
O=C(CSC1=NNC(=O)[N-]1)N1CCN(C2CCC2)CC1	REAL250005016927	0	38	-1.0	-42.36	314.16	0.68	-41.68
O=C(CSC1=NNC(=O)[N-]1)N1CC[NH+](C2CCC2)CC1	REAL250005016927	1	39	0.0	-66.75	316.72	2.84	-63.91
CCC(CC)C(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016928	0	37	-1.0	-42.89	304.59	1.51	-41.38
CC(CS(C)(=O)=O)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016929	0	31	-1.0	-57.28	295.87	-3.33	-60.61
CCC(C)C(C)(O)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016930	0	38	-1.0	-42.96	312.39	-2.18	-45.14
O=C(CSC1=NNC(=O)[N-]1)NC1=NC=C(Cl)S1	REAL250005016931	0	22	-1.0	-40.47	249.40	-0.51	-40.98
O=C(CSC1=NNC(=O)[N-]1)[N-]C1=NC=C(Cl)S1	REAL250005016931	1	21	-2.0	-82.40	246.11	-1.62	-84.02
N#CC1COCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005016932	0	28	-1.0	-45.26	262.56	-0.93	-46.19
COC1=C(NC(=O)CSC2=NNC(=O)[N-]2)C(C)=NN1C	REAL250005016933	0	33	-1.0	-46.75	304.00	-0.84	-47.59
CCC(O)(CC)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016934	0	35	-1.0	-42.92	296.13	-2.38	-45.30
O=C(CSC1=NNC(=O)[N-]1)N1CCCC2CCCC21	REAL250005016935	0	36	-1.0	-43.41	292.07	2.73	-40.68
CC(C)C1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016936	0	38	-1.0	-42.86	307.49	2.76	-40.10
CCN(C(=O)CSC1=NNC(=O)[N-]1)C1=NC(C)=CS1	REAL250005016937	0	31	-1.0	-48.24	292.32	2.39	-45.85
O=C(CSC1=NNC(=O)[N-]1)NCCC1=NN=CN1	REAL250005016938	0	28	-1.0	-54.39	269.44	-0.96	-55.35
O=C(CSC1=NNC(=O)[N-]1)NCCC1=NNC=N1	REAL250005016938	1	28	-1.0	-50.34	270.06	-1.35	-51.69
CC1(C)CCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005016939	0	32	-1.0	-44.24	272.79	1.57	-42.67
CC1CC(=O)NCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005016940	0	33	-1.0	-45.90	279.90	-1.73	-47.63
C=CC1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016941	0	33	-1.0	-42.86	285.31	2.17	-40.69
O=C(CSC1=NNC(=O)[N-]1)NC1CCC2CCCC2C1	REAL250005016942	0	39	-1.0	-42.53	316.23	2.51	-40.02
CC1=CC(NC(=O)CSC2=NNC(=O)[N-]2)=CC=N1	REAL250005016943	0	28	-1.0	-44.71	264.62	-0.41	-45.12
CC(C)C1CCCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005016944	0	38	-1.0	-42.27	296.39	2.63	-39.64
CC1(CNC(=O)CSC2=NNC(=O)[N-]2)CCOC1	REAL250005016945	0	33	-1.0	-43.91	286.71	-1.36	-45.27
CCC(C)CN(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016946	0	34	-1.0	-43.90	286.52	1.94	-41.96
CC1SCCN(C(=O)CSC2=NNC(=O)[N-]2)C1C	REAL250005016947	0	33	-1.0	-41.65	283.69	2.06	-39.59
CN(CCN1CCCC1=O)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016948	0	36	-1.0	-56.91	318.19	1.07	-55.84
CC1CCCCC1CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016949	0	41	-1.0	-42.96	326.64	2.03	-40.93
CC1=CC=C(CCNC(=O)CSC2=NNC(=O)[N-]2)C=C1	REAL250005016950	0	35	-1.0	-44.76	316.85	2.30	-42.46
CCC1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016951	0	35	-1.0	-43.00	290.73	2.30	-40.70
CCC1CCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005016952	0	32	-1.0	-44.34	275.32	1.67	-42.67
CN(CCN1C=CC=N1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016953	0	32	-1.0	-45.09	294.26	0.98	-44.11
CC1=CC=C(CCNC(=O)CSC2=NNC(=O)[N-]2)C=N1	REAL250005016954	0	34	-1.0	-47.11	311.89	0.45	-46.66
N#CC(NC(=O)CSC1=NNC(=O)[N-]1)C1=CC=CC=C1	REAL250005016955	0	30	-1.0	-46.08	290.76	1.35	-44.73
O=C(CSC1=NNC(=O)[N-]1)NCC1=CC=CC(O)=C1	REAL250005016956	0	30	-1.0	-44.74	284.97	-2.00	-46.74
O=C(CSC1=NNC(=O)[N-]1)NCC1(O)CCCC1	REAL250005016957	0	33	-1.0	-43.80	287.50	-2.50	-46.30
O=C(CSC1=NNC(=O)[N-]1)NCC1=NC=CN1	REAL250005016958	0	26	-1.0	-46.39	253.37	-2.45	-48.84
CC1CCC(NC(=O)CSC2=NNC(=O)[N-]2)C(C)C1	REAL250005016959	0	38	-1.0	-42.69	312.04	2.38	-40.31
CCC1=NN(C)C(NC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005016960	0	32	-1.0	-45.43	291.58	0.74	-44.69
CNC(=O)[C@@H]1CCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005016961	0	33	-1.0	-53.65	294.77	-1.42	-55.07
O=C(CSC1=NNC(=O)[N-]1)NCCOC1=CC=CN=C1	REAL250005016962	0	32	-1.0	-46.36	298.72	-1.32	-47.68
O=C(CSC1=NNC(=O)[N-]1)N1CCC(C2=CC=CO2)C1	REAL250005016963	0	33	-1.0	-45.39	299.39	1.99	-43.40
O=C(CSC1=NNC(=O)[N-]1)NCCC1CCOCC1	REAL250005016964	0	36	-1.0	-44.24	307.37	-0.60	-44.84
CCC1CN(C(=O)CSC2=NNC(=O)[N-]2)CC(C)O1	REAL250005016965	0	36	-1.0	-42.42	301.30	1.10	-41.32
CC(C)(NC(=O)CSC1=NNC(=O)[N-]1)C1=CC=CS1	REAL250005016966	0	32	-1.0	-42.03	293.89	1.25	-40.78
CC1(C)CN(C(=O)CSC2=NNC(=O)[N-]2)CCCO1	REAL250005016967	0	36	-1.0	-46.10	288.19	0.56	-45.54
CCC1COCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005016968	0	33	-1.0	-42.57	276.15	-0.13	-42.70
O=C(CSC1=NNC(=O)[N-]1)NCC1=COC=N1	REAL250005016969	0	25	-1.0	-46.64	249.36	-4.56	-51.20
C=C1CCCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005016970	0	30	-1.0	-43.04	264.56	1.49	-41.55
CC(C)N1CCC(NC(=O)CSC2=NNC(=O)[N-]2)C1=O	REAL250005016971	0	36	-1.0	-54.22	314.41	-0.49	-54.71
CC(C)C1CCCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005016972	0	41	-1.0	-43.63	321.76	3.75	-39.88
CN(CC1CCCOC1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016973	0	36	-1.0	-45.73	300.65	0.81	-44.92
NC(=O)C1(NC(=O)CSC2=NNC(=O)[N-]2)CCCC1	REAL250005016974	0	33	-1.0	-49.77	287.16	-3.36	-53.13
O=C(CSC1=NNC(=O)[N-]1)NCCN1C(=O)CCC1=O	REAL250005016975	0	32	-1.0	-52.00	300.79	-1.69	-53.69
CNC(=O)C1CCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005016976	0	33	-1.0	-53.62	294.74	-1.42	-55.04
O=C(CSC1=NNC(=O)[N-]1)NCCC1=NC=CN1	REAL250005016977	0	29	-1.0	-50.33	274.84	-1.69	-52.02
CN(CC1=CNN=C1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016978	0	29	-1.0	-49.54	271.89	-0.51	-50.05
O=C(CSC1=NNC(=O)[N-]1)N1CC(N2C=CN=C2)C1	REAL250005016979	0	30	-1.0	-47.64	280.63	1.56	-46.08
CC(C)(C)OC(=O)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016980	0	34	-1.0	-42.96	302.28	-0.01	-42.97
N#CC1(NC(=O)CSC2=NNC(=O)[N-]2)CCOCC1	REAL250005016981	0	31	-1.0	-48.54	278.62	-2.08	-50.62
CC1=NC(CNC(=O)CSC2=NNC(=O)[N-]2)=NO1	REAL250005016982	0	27	-1.0	-45.76	265.52	-3.67	-49.43
CCCC1SCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005016983	0	33	-1.0	-42.26	296.12	2.19	-40.07
CCN1C=C(CN(C)C(=O)CSC2=NNC(=O)[N-]2)C=N1	REAL250005016984	0	35	-1.0	-46.02	316.39	1.67	-44.35
O=C(CSC1=NNC(=O)[N-]1)N1CCC2(CC2)CC1	REAL250005016985	0	33	-1.0	-42.80	283.18	2.38	-40.42
CN1C=C(C(C)(C)NC(=O)CSC2=NNC(=O)[N-]2)C=N1	REAL250005016986	0	35	-1.0	-46.62	306.18	-0.10	-46.72
CC1CCCC(C)N(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005016987	0	38	-1.0	-43.30	300.95	2.85	-40.45
COCC1CN(C(=O)CSC2=NNC(=O)[N-]2)CCO1	REAL250005016988	0	34	-1.0	-44.37	297.73	-1.38	-45.75
CC1CN(C(=O)CSC2=NNC(=O)[N-]2)CC[N@H+](C)C1	REAL250005016989	0	38	0.0	-68.11	303.32	2.65	-65.46
CC1CN(C(=O)CSC2=NNC(=O)[N-]2)CC[N@@H+](C)C1	REAL250005016989	1	38	0.0	-68.80	302.61	2.23	-66.57
CC1CN(C)CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005016989	1	37	-1.0	-44.62	303.89	0.20	-44.42
CC1=CN=C(CNC(=O)CSC2=NNC(=O)[N-]2)S1	REAL250005016990	0	28	-1.0	-44.07	280.65	-1.22	-45.29
CNC(=O)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005016991	0	29	-1.0	-52.33	273.65	-3.88	-56.21
CC(NC(=O)CSC1=NNC(=O)[N-]1)C1CCCC1	REAL250005016992	0	35	-1.0	-42.79	291.05	1.07	-41.72
CCC(CC)(CC)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005016993	0	37	-1.0	-43.21	295.06	1.45	-41.76
CN(CC(C)(C)C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016994	0	34	-1.0	-43.62	281.28	1.84	-41.78
COCC(NC(=O)CSC1=NNC(=O)[N-]1)C(C)C	REAL250005016995	0	35	-1.0	-42.82	297.40	-1.04	-43.86
CN(CC1CCC[N@H+](C)C1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016996	0	41	0.0	-68.40	328.57	2.95	-65.45
CN(CC1CCC[N@@H+](C)C1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005016996	1	41	0.0	-65.24	329.04	2.98	-62.26
CC(C)C1=CN=C(NC(=O)CSC2=NNC(=O)[N-]2)S1	REAL250005016997	0	31	-1.0	-47.07	298.13	1.52	-45.55
CCCC1=CC(NC(=O)CSC2=NNC(=O)[N-]2)=NN1	REAL250005016998	0	32	-1.0	-44.48	291.86	0.24	-44.24
CN(C(=O)CSC1=NNC(=O)[N-]1)C1CCN(C)C1=O	REAL250005016999	0	33	-1.0	-50.62	291.44	-0.31	-50.93
CSCCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017000	0	29	-1.0	-43.71	280.27	-0.17	-43.88
CC(CCC(C)(C)C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017001	0	40	-1.0	-43.32	332.02	2.06	-41.26
COC(C)CN(C(=O)CSC1=NNC(=O)[N-]1)C(C)C	REAL250005017002	0	38	-1.0	-42.52	318.08	1.33	-41.19
CN1CC(NC(=O)CSC2=NNC(=O)[N-]2)CCC1=O	REAL250005017003	0	33	-1.0	-47.77	292.60	-1.44	-49.21
CC(C)N1C=CC(CNC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005017004	0	35	-1.0	-46.34	317.04	-0.07	-46.41
CSCC(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017005	0	29	-1.0	-45.32	278.99	-0.05	-45.37
CSCC(C)N(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017006	0	32	-1.0	-46.94	292.47	1.87	-45.07
CCCCC(COC)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017007	0	38	-1.0	-42.80	330.75	0.32	-42.48
N#CCN(C(=O)CSC1=NNC(=O)[N-]1)C1CCCC1	REAL250005017008	0	33	-1.0	-47.08	285.42	2.05	-45.03
CCC(C)C(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017009	0	34	-1.0	-43.12	289.88	0.78	-42.34
O=C(CSC1=NNC(=O)[N-]1)NC1CC=CCC1	REAL250005017010	0	30	-1.0	-43.56	268.18	0.46	-43.10
O=C(CSC1=NNC(=O)[N-]1)N1CC2CCCC21	REAL250005017011	0	30	-1.0	-45.82	263.31	1.54	-44.28
O=C(CSC1=NNC(=O)[N-]1)NCC1CCCCC1O	REAL250005017012	0	36	-1.0	-44.92	305.93	-2.02	-46.94
CCC1CCCC(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017013	0	38	-1.0	-43.23	315.36	1.78	-41.45
N#CCN1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005017014	0	32	-1.0	-47.76	286.97	-0.98	-48.74
C#CCN1CCCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005017015	0	36	-1.0	-44.27	305.73	1.15	-43.12
CSCCC(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017016	0	32	-1.0	-43.29	300.02	0.84	-42.45
COC1COCCC1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017017	0	34	-1.0	-44.18	299.78	-2.81	-46.99
CSCCC(C)N(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017018	0	35	-1.0	-43.32	313.51	2.80	-40.52
CSCCCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017019	0	32	-1.0	-45.01	301.77	0.61	-44.40
CC1CC(C)CC(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017020	0	38	-1.0	-43.48	310.93	1.51	-41.97
C#CCSCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017021	0	28	-1.0	-46.43	286.01	0.46	-45.97
O=C(CSC1=NNC(=O)[N-]1)NCC1(O)CCC1	REAL250005017022	0	30	-1.0	-43.87	271.09	-3.14	-47.01
O=C(CSC1=NNC(=O)[N-]1)NCC1(O)CCCCC1	REAL250005017023	0	36	-1.0	-43.63	301.97	-1.65	-45.28
O=C(CSC1=NNC(=O)[N-]1)NCC1=CNC=N1	REAL250005017024	0	26	-1.0	-48.17	253.31	-1.59	-49.76
O=C(CSC1=NNC(=O)[N-]1)NCC1=CN=CN1	REAL250005017024	1	26	-1.0	-46.03	253.32	-1.63	-47.66
CN1C=C(C(=O)NNC(=O)CSC2=NNC(=O)[N-]2)C=N1	REAL250005017025	0	30	-1.0	-47.33	291.79	-2.65	-49.98
CN(CC1=CN=CC=N1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017026	0	30	-1.0	-49.45	281.74	-0.68	-50.13
COCC1CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017027	0	33	-1.0	-45.90	292.40	-0.06	-45.96
CN(CC1=NOC=C1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017028	0	28	-1.0	-51.55	267.03	0.32	-51.23
C=CCCCCCN(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017029	0	38	-1.0	-44.06	330.94	3.66	-40.40
CC1=NN=CN1CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017030	0	31	-1.0	-53.10	291.01	0.93	-52.17
N#CCCN1C=CC(NC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005017031	0	30	-1.0	-48.85	292.29	0.83	-48.02
CC(C)(C)CCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017032	0	37	-1.0	-42.93	312.26	1.06	-41.87
CC1=NOC(C)=C1C(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017033	0	34	-1.0	-44.05	304.83	0.56	-43.49
CC(CNC(=O)CSC1=NNC(=O)[N-]1)CN1C=CN=C1	REAL250005017034	0	35	-1.0	-47.45	312.69	1.78	-45.67
CCC1=NN=CN1CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017035	0	34	-1.0	-52.69	312.49	1.54	-51.15
N#CC1=CC=C(CNC(=O)CSC2=NNC(=O)[N-]2)C=C1	REAL250005017036	0	30	-1.0	-45.77	294.80	1.25	-44.52
CC(CCC1CCCC1)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017037	0	41	-1.0	-43.37	341.00	2.99	-40.38
CC(C)CCCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017038	0	37	-1.0	-42.93	317.60	1.44	-41.49
CN(C(=O)CSC1=NNC(=O)[N-]1)C1=CN(C)N=C1	REAL250005017039	0	29	-1.0	-49.33	266.01	0.08	-49.25
CCC1=CC=CC=C1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017040	0	35	-1.0	-42.84	309.84	2.32	-40.52
CC1(C)C(NC(=O)CSC2=NNC(=O)[N-]2)C2CCOC21	REAL250005017041	0	37	-1.0	-42.80	305.52	1.04	-41.76
O=C(CSC1=NNC(=O)[N-]1)NC1CC2CCC1C2	REAL250005017042	0	33	-1.0	-43.15	281.23	0.99	-42.16
COC(=O)CC(C)(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017043	0	34	-1.0	-47.25	294.03	-0.34	-47.59
O=C(CSC1=NNC(=O)[N-]1)N1CCC2=NNN=C2C1	REAL250005017044	0	29	-1.0	-44.98	263.93	-1.78	-46.76
CC1CC(N(C)C(=O)CSC2=NNC(=O)[N-]2)CC[N@@H+]1C	REAL250005017045	0	41	0.0	-68.78	318.02	2.29	-66.49
CC1CC(N(C)C(=O)CSC2=NNC(=O)[N-]2)CC[N@H+]1C	REAL250005017045	1	41	0.0	-68.28	325.31	2.68	-65.60
CCC(C)C1CCCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005017046	0	41	-1.0	-42.05	314.40	3.11	-38.94
CCC1COC(C)CN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005017047	0	36	-1.0	-42.10	297.42	0.63	-41.47
O=C(CSC1=NNC(=O)[N-]1)NCCN1CC=CC1	REAL250005017048	0	32	-1.0	-44.03	285.19	-2.68	-46.71
O=C(CSC1=NNC(=O)[N-]1)NCC[NH+]1CC=CC1	REAL250005017048	1	33	0.0	-68.26	289.13	0.05	-68.21
CCN(C(=O)CSC1=NNC(=O)[N-]1)C1CCC1	REAL250005017049	0	32	-1.0	-43.61	268.27	1.68	-41.93
CCC1=CN=C(NC(=O)CSC2=NNC(=O)[N-]2)S1	REAL250005017050	0	28	-1.0	-47.21	277.79	0.89	-46.32
O=C(CSC1=NNC(=O)[N-]1)NCC1CCCC(O)C1	REAL250005017051	0	36	-1.0	-44.21	305.04	-1.94	-46.15
CC(O)CC(C)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017052	0	35	-1.0	-44.54	304.12	-2.52	-47.06
CC(C)N(C(=O)CSC1=NNC(=O)[N-]1)C1CCC1	REAL250005017053	0	35	-1.0	-43.32	278.49	2.29	-41.03
CN(CCCC[NH+](C)C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017054	0	40	0.0	-66.88	333.08	2.84	-64.04
O=C(CSC1=NNC(=O)[N-]1)N1CC2C1C1CCC2C1	REAL250005017055	0	34	-1.0	-45.19	286.06	2.70	-42.49
COC(=O)CN(CC#N)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017056	0	29	-1.0	-50.78	287.42	1.09	-49.69
O=C(CSC1=NNC(=O)[N-]1)NCC1=CNC(=O)C=C1	REAL250005017057	0	29	-1.0	-50.45	278.55	-2.26	-52.71
CCC(NC(=O)CSC1=NNC(=O)[N-]1)C1=CC=NC=C1	REAL250005017058	0	34	-1.0	-44.09	300.32	0.53	-43.56
CC1C[N@H+](C)CCC1N(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017059	0	41	0.0	-69.38	319.13	3.13	-66.25
CC1C[N@@H+](C)CCC1N(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017059	1	41	0.0	-57.87	308.88	2.44	-55.43
CC(NC(=O)CSC1=NNC(=O)[N-]1)C1=CN(C)N=C1	REAL250005017060	0	32	-1.0	-46.51	295.64	-0.59	-47.10
CCC1=NOC(CNC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005017061	0	31	-1.0	-44.54	292.34	-0.25	-44.79
CC1CC2CCCCC2N1C(=O)CSC1=NNC(=O)[N-]1	REAL250005017062	0	39	-1.0	-43.98	311.80	3.14	-40.84
CC1=CC=CC(N(C)C(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005017063	0	31	-1.0	-47.83	287.41	1.83	-46.00
CC1CCCC(C#N)(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017064	0	36	-1.0	-47.29	307.84	1.59	-45.70
CSCC(C)(O)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017065	0	33	-1.0	-44.22	305.41	-2.75	-46.97
CC(C)C1CN(C)CCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005017066	0	40	-1.0	-41.80	313.18	0.04	-41.76
CC(C)C1C[N@H+](C)CCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005017066	1	41	0.0	-71.12	308.54	1.90	-69.22
CC(C)C1C[N@@H+](C)CCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005017066	1	41	0.0	-71.30	308.28	1.88	-69.42
CN1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1=O	REAL250005017067	0	30	-1.0	-46.80	268.48	-0.92	-47.72
CC1CC(C)N(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017068	0	32	-1.0	-43.60	276.07	1.56	-42.04
CCC(COC)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017069	0	32	-1.0	-42.86	280.61	-1.55	-44.41
CC1CSCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005017070	0	30	-1.0	-41.67	266.16	1.49	-40.18
CC(C)(C)CC(O)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017071	0	38	-1.0	-43.06	320.08	-1.73	-44.79
O=C(CSC1=NNC(=O)[N-]1)NC1=CC=NC2=CC=NN21	REAL250005017072	0	28	-1.0	-52.68	271.90	0.57	-52.11
O=C(CSC1=NNC(=O)[N-]1)NC1=CSC=C1	REAL250005017073	0	23	-1.0	-43.95	237.97	-0.32	-44.27
NC(=O)NCCCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017074	0	34	-1.0	-50.73	310.76	-5.06	-55.79
O=C(CSC1=NNC(=O)[N-]1)N1CC2CCCC(C1)C2O	REAL250005017075	0	37	-1.0	-44.34	292.85	-0.14	-44.48
CC1CCCN(C(=O)CSC2=NNC(=O)[N-]2)C1C	REAL250005017076	0	35	-1.0	-42.69	283.72	2.12	-40.57
O=C(CSC1=NNC(=O)[N-]1)NCCNC1=CC=CC=C1	REAL250005017077	0	34	-1.0	-44.38	309.07	-0.23	-44.61
O=C(CSC1=NNC(=O)[N-]1)NC1=C2N=CNC2=CC=C1	REAL250005017078	0	29	-1.0	-49.01	273.65	0.38	-48.63
CC1(C)CCC(NC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005017079	0	38	-1.0	-43.32	310.27	1.42	-41.90
CCCN(CC[NH+](C)C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017080	0	40	0.0	-66.30	331.55	2.98	-63.32
CC1CN(C(=O)CSC2=NNC(=O)[N-]2)CC1C	REAL250005017081	0	32	-1.0	-43.29	278.80	1.45	-41.84
CC1CCC(C)N(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017082	0	35	-1.0	-43.27	288.53	2.21	-41.06
CCC(C)CC(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017083	0	37	-1.0	-43.43	312.22	1.56	-41.87
COC(C)(C)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017084	0	32	-1.0	-43.55	278.82	-1.81	-45.36
COC(CNC(=O)CSC1=NNC(=O)[N-]1)C(C)(C)C	REAL250005017085	0	38	-1.0	-43.33	318.45	-0.57	-43.90
CCC1(C)CCCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017086	0	38	-1.0	-43.16	302.59	2.88	-40.28
COCCOCC(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017087	0	36	-1.0	-44.91	322.06	-1.92	-46.83
O=C(CSC1=NNC(=O)[N-]1)N1CCC2(CCCC2)C1	REAL250005017088	0	36	-1.0	-43.95	299.53	2.53	-41.42
CC1(C)C2CN(C(=O)CSC3=NNC(=O)[N-]3)CC21	REAL250005017089	0	33	-1.0	-42.90	282.17	1.95	-40.95
CCCN1C=C(NC(=O)CSC2=NNC(=O)[N-]2)C=N1	REAL250005017090	0	32	-1.0	-48.28	293.12	0.10	-48.18
CC1=CC=CC(F)=C1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017091	0	32	-1.0	-44.70	296.27	1.39	-43.31
CC1=C(F)C=CC=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017092	0	29	-1.0	-42.38	270.97	1.62	-40.76
CC(C)C1CCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005017093	0	35	-1.0	-44.77	290.87	2.67	-42.10
CC1CC[N@H+](CCNC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017094	0	38	0.0	-67.65	317.29	0.86	-66.79
CC1CC[N@@H+](CCNC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017094	1	38	0.0	-67.55	318.22	0.91	-66.64
CC1=NOC(C)=C1N(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017095	0	31	-1.0	-45.33	289.59	1.25	-44.08
CC1=CN=C(CNC(=O)CSC2=NNC(=O)[N-]2)O1	REAL250005017096	0	28	-1.0	-44.99	271.36	-3.60	-48.59
COCC(C)(O)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017097	0	33	-1.0	-44.41	296.40	-4.32	-48.73
COCCC(C)(O)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017098	0	36	-1.0	-44.35	314.65	-4.14	-48.49
CCCC(C)(O)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017099	0	35	-1.0	-43.07	302.47	-2.44	-45.51
CC(C)C(C)(O)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017100	0	35	-1.0	-43.02	294.08	-2.84	-45.86
CC(O)(CNC(=O)CSC1=NNC(=O)[N-]1)C1CC1	REAL250005017101	0	33	-1.0	-43.09	289.22	-2.55	-45.64
CCC(O)CCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017102	0	35	-1.0	-44.21	309.61	-2.30	-46.51
CC(O)CC(C)(C)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017103	0	38	-1.0	-44.52	315.71	-1.60	-46.12
CC(O)(CNC(=O)CSC1=NNC(=O)[N-]1)C1=CC=CO1	REAL250005017104	0	33	-1.0	-45.12	303.32	-2.75	-47.87
COC(CNC(=O)CSC1=NNC(=O)[N-]1)C(C)C	REAL250005017105	0	35	-1.0	-43.10	301.89	-0.92	-44.02
O=C(CSC1=NNC(=O)[N-]1)NCCC(F)(F)F	REAL250005017106	0	25	-1.0	-45.19	253.67	-1.02	-46.21
CC1=NC=CC=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017107	0	28	-1.0	-43.88	260.78	-0.21	-44.09
CCSCCC(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017108	0	35	-1.0	-43.26	321.49	1.72	-41.54
CSC1CCCC1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017109	0	33	-1.0	-43.11	297.47	1.21	-41.90
C#CCN(CC#CC)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017110	0	29	-1.0	-45.19	287.00	2.97	-42.22
CC1=C(C)SC(CNC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005017111	0	31	-1.0	-44.49	299.43	-0.71	-45.20
O=C(CSC1=NNC(=O)[N-]1)N1CCC2(C1)CCOCC2	REAL250005017112	0	37	-1.0	-44.66	306.34	0.65	-44.01
CN1C=CC=C1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017113	0	30	-1.0	-43.70	279.03	0.26	-43.44
O=C(CSC1=NNC(=O)[N-]1)NCC1=CC=CN1	REAL250005017114	0	27	-1.0	-43.79	258.69	-1.38	-45.17
CCC1(O)CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005017115	0	36	-1.0	-43.67	296.15	-0.76	-44.43
O=C(CSC1=NNC(=O)[N-]1)N1CC(C(F)(F)F)C1	REAL250005017116	0	26	-1.0	-43.77	260.19	0.41	-43.36
O=C(CSC1=NNC(=O)[N-]1)NC1(C(F)(F)F)CCC1	REAL250005017117	0	29	-1.0	-44.83	272.44	0.20	-44.63
O=C(CSC1=NNC(=O)[N-]1)NCCN1C=CC=C1	REAL250005017118	0	30	-1.0	-46.24	281.24	0.73	-45.51
CC(CCS(C)=O)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017119	0	33	-1.0	-52.31	309.55	-1.81	-54.12
O=C(CSC1=NNC(=O)[N-]1)NC1CCS(=O)C1	REAL250005017120	0	28	-1.0	-52.63	267.50	-2.97	-55.60
O=C(CSC1=NNC(=O)[N-]1)NC1=CN(CC2CC2)N=C1	REAL250005017121	0	33	-1.0	-48.67	302.94	0.91	-47.76
CN1N=CN=C1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017122	0	28	-1.0	-45.61	269.22	-0.94	-46.55
O=C(CSC1=NNC(=O)[N-]1)NCCCCC1CCCC1	REAL250005017123	0	41	-1.0	-42.97	342.74	2.76	-40.21
CCCC1(C)CCCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017124	0	41	-1.0	-43.22	324.10	3.63	-39.59
CC1(C)CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017125	0	32	-1.0	-43.63	278.64	1.36	-42.27
CSC(C)(C)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017126	0	32	-1.0	-43.48	289.79	0.39	-43.09
CC1=NC(C)=C(CNC(=O)CSC2=NNC(=O)[N-]2)S1	REAL250005017127	0	31	-1.0	-43.81	300.20	-0.69	-44.50
COC(C)(C)CC(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017128	0	38	-1.0	-44.20	316.07	0.26	-43.94
CCN1N=C(C)C(NC(=O)CSC2=NNC(=O)[N-]2)=C1C	REAL250005017129	0	35	-1.0	-48.00	314.59	0.35	-47.65
CC(CC1=CC=NC=C1)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017130	0	34	-1.0	-47.84	308.85	0.84	-47.00
CC(C)C1=CC(NC(=O)CSC2=NNC(=O)[N-]2)=NO1	REAL250005017131	0	31	-1.0	-42.35	286.48	1.34	-41.01
CC(C)COC1CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017132	0	36	-1.0	-43.43	318.76	0.89	-42.54
CC(C)CN1C=C(NC(=O)CSC2=NNC(=O)[N-]2)C=N1	REAL250005017133	0	35	-1.0	-48.31	312.96	0.87	-47.44
CN(CC1CCOC1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017134	0	33	-1.0	-44.17	283.35	-0.04	-44.21
C[NH+](C)C1CCCC(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017135	0	41	0.0	-71.21	325.09	1.93	-69.28
CC1=CC=CC2=C1N(C(=O)CSC1=NNC(=O)[N-]1)CC2	REAL250005017136	0	33	-1.0	-44.37	285.00	3.42	-40.95
N#CC(NC(=O)CSC1=NNC(=O)[N-]1)C1CCCCC1	REAL250005017137	0	36	-1.0	-46.38	310.86	1.39	-44.99
CCCCN(CCCC)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017138	0	40	-1.0	-43.50	338.09	3.99	-39.51
CC1(C)CCCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005017139	0	38	-1.0	-42.60	294.20	2.71	-39.89
O=C(CSC1=NNC(=O)[N-]1)NC1CC1C1CCCCC1	REAL250005017140	0	39	-1.0	-42.31	322.02	3.39	-38.92
NC(=O)C1CCCCC1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017141	0	36	-1.0	-52.12	306.02	-1.94	-54.06
O=C(CSC1=NNC(=O)[N-]1)N1CCC2C(C1)C2(F)F	REAL250005017142	0	30	-1.0	-47.33	271.97	2.00	-45.33
C[C@@H]1CCC[C@H](C)N1C(=O)CSC1=NNC(=O)[N-]1	REAL250005017143	0	35	-1.0	-43.24	276.67	1.84	-41.40
CCC1CC(C)CN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005017144	0	35	-1.0	-43.88	294.39	2.20	-41.68
O=C(CSC1=NNC(=O)[N-]1)NCCOC1CCC1	REAL250005017145	0	33	-1.0	-44.12	296.65	-0.71	-44.83
O=C(CSC1=NNC(=O)[N-]1)NCC1CCCC1O	REAL250005017146	0	33	-1.0	-44.71	290.98	-2.79	-47.50
CN(CCC1=CC=CS1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017147	0	32	-1.0	-44.00	303.77	2.87	-41.13
CC1=CC=CC(C)=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017148	0	32	-1.0	-44.07	287.97	2.47	-41.60
CC1=NN(C)C(C)=C1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017149	0	35	-1.0	-46.19	314.81	-0.42	-46.61
CCC1=CN=C(CNC(=O)CSC2=NNC(=O)[N-]2)S1	REAL250005017150	0	31	-1.0	-43.81	302.13	-0.44	-44.25
O=C(CSC1=NNC(=O)[N-]1)NCC(C1CC1)C1CC1	REAL250005017151	0	36	-1.0	-42.32	316.96	2.27	-40.05
CN(C(=O)CSC1=NNC(=O)[N-]1)C1CCC[N@H+](C)C1	REAL250005017152	0	38	0.0	-66.68	308.65	2.18	-64.50
CN(C(=O)CSC1=NNC(=O)[N-]1)C1CCC[N@@H+](C)C1	REAL250005017152	1	38	0.0	-69.74	297.64	2.61	-67.13
CN(C(=O)CSC1=NNC(=O)[N-]1)C1CCCN(C)C1	REAL250005017152	1	37	-1.0	-44.12	305.93	-0.20	-44.32
O=C(CSC1=NNC(=O)[N-]1)NCC1=NN=NN1C1CC1	REAL250005017153	0	31	-1.0	-46.90	294.96	-1.53	-48.43
CC(C)(C)C1CCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005017154	0	38	-1.0	-44.01	301.61	3.13	-40.88
CC(C)CC1CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017155	0	38	-1.0	-43.55	317.80	2.83	-40.72
CC1CC(NC(=O)CSC2=NNC(=O)[N-]2)CC[N@@H+]1C	REAL250005017156	0	38	0.0	-68.13	304.81	0.56	-67.57
CC1CC(NC(=O)CSC2=NNC(=O)[N-]2)CC[N@H+]1C	REAL250005017156	1	38	0.0	-66.88	307.92	1.22	-65.66
CC[N@H+](C)CC1CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017157	0	41	0.0	-69.24	332.88	2.82	-66.42
CC[N@@H+](C)CC1CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017157	1	41	0.0	-69.31	332.92	2.83	-66.48
CC[NH+](CC)C1CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017158	0	41	0.0	-67.49	326.43	2.40	-65.09
CCCC1C(C)CCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005017159	0	41	-1.0	-41.68	316.82	3.28	-38.40
CC1CN(C(=O)CSC2=NNC(=O)[N-]2)CC(C)S1	REAL250005017160	0	33	-1.0	-41.86	289.28	2.52	-39.34
CCC1CN(C(=O)CSC2=NNC(=O)[N-]2)CCS1	REAL250005017161	0	33	-1.0	-42.17	292.17	2.23	-39.94
C[N@@H+]1C2CCC1CN(C(=O)CSC1=NNC(=O)[N-]1)CC2	REAL250005017162	0	39	0.0	-62.87	291.63	2.15	-60.72
C[N@H+]1C2CCC1CN(C(=O)CSC1=NNC(=O)[N-]1)CC2	REAL250005017162	1	39	0.0	-62.84	291.85	2.18	-60.66
COC(=O)C(NC(=O)CSC1=NNC(=O)[N-]1)C1CC1	REAL250005017163	0	32	-1.0	-43.13	296.01	0.29	-42.84
CSC1CCC(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017164	0	33	-1.0	-44.47	301.32	1.03	-43.44
O=C(CSC1=NNC(=O)[N-]1)NCC1=NOC=C1	REAL250005017165	0	25	-1.0	-45.99	248.93	-1.85	-47.84
CN(C(=O)CSC1=NNC(=O)[N-]1)C1=CNN=C1	REAL250005017166	0	26	-1.0	-48.28	243.03	-1.22	-49.50
CN(CC[NH+](C)C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017167	0	34	0.0	-65.28	290.09	1.29	-63.99
CC1(C)CN(C(=O)CSC2=NNC(=O)[N-]2)C1(C)C	REAL250005017168	0	35	-1.0	-45.08	296.71	1.85	-43.23
CC1=NN2CCN(C(=O)CSC3=NNC(=O)[N-]3)CC2=N1	REAL250005017169	0	32	-1.0	-46.59	288.27	0.78	-45.81
O=C(CSC1=NNC(=O)[N-]1)N1CC(OCC(F)F)C1	REAL250005017170	0	30	-1.0	-48.18	290.15	-0.23	-48.41
CC1=CC=C(C(=O)[N-]NC(=O)CSC2=NNC(=O)[N-]2)O1	REAL250005017171	0	29	-2.0	-95.60	290.95	-2.33	-97.93
O=C(CSC1=NNC(=O)[N-]1)N1CCC12CCOCC2	REAL250005017172	0	34	-1.0	-45.73	285.63	-0.05	-45.78
COCC(NC(=O)CSC1=NNC(=O)[N-]1)C1=CC=CO1	REAL250005017173	0	33	-1.0	-43.76	307.53	-1.06	-44.82
CCC[N@H+](CC)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017174	0	40	0.0	-67.31	324.71	0.95	-66.36
CCC[N@@H+](CC)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017174	1	40	0.0	-67.17	329.19	1.24	-65.93
CCC1(CNC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005017175	0	32	-1.0	-42.55	285.78	0.59	-41.96
COCCOC1CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017176	0	34	-1.0	-45.92	310.77	-1.27	-47.19
CC1=CC(=O)N(C)C=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017177	0	32	-1.0	-50.23	292.26	0.23	-50.00
CC1=C(CNC(=O)CSC2=NNC(=O)[N-]2)NC=N1	REAL250005017178	0	29	-1.0	-46.10	274.48	-1.06	-47.16
CCOC(=O)C(C)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017179	0	34	-1.0	-47.73	309.98	0.27	-47.46
CNC(=O)[C@@H](C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017180	0	29	-1.0	-46.42	271.08	-3.66	-50.08
CC1=CN=CC(NC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005017181	0	28	-1.0	-44.01	264.23	-0.37	-44.38
CC1(C)CCCC1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017182	0	35	-1.0	-42.98	293.63	1.46	-41.52
O=C(CSC1=NNC(=O)[N-]1)N1CCN2C(=O)NCC2C1	REAL250005017183	0	33	-1.0	-48.53	287.06	-2.10	-50.63
N#CC1CCCC1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017184	0	30	-1.0	-46.06	274.87	0.32	-45.74
CN(CC(C)(C)O)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017185	0	32	-1.0	-43.18	275.63	-1.81	-44.99
CC1=CC(NC(=O)CSC2=NNC(=O)[N-]2)=CN=C1Cl	REAL250005017186	0	28	-1.0	-43.25	278.66	-0.01	-43.26
CCC(C)CN(CC)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017187	0	37	-1.0	-43.66	306.49	2.82	-40.84
CC1=CC=C(C#N)C=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017188	0	30	-1.0	-48.08	287.49	2.01	-46.07
COC1=CC=C(C)N=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017189	0	32	-1.0	-49.17	294.27	0.43	-48.74
CCC(C)CN(CC)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017190	0	37	-1.0	-43.66	306.49	2.82	-40.84
O=C(CSC1=NNC(=O)[N-]1)N1CCN(C2CC2)C(=O)C1	REAL250005017191	0	34	-1.0	-46.96	296.96	0.52	-46.44
NC(=O)C1=CC=C(CNC(=O)CSC2=NNC(=O)[N-]2)O1	REAL250005017192	0	30	-1.0	-46.34	293.23	-4.17	-50.51
C[C@@H](NC(=O)CSC1=NNC(=O)[N-]1)C(=O)N(C)C	REAL250005017193	0	32	-1.0	-45.49	287.75	-1.95	-47.44
CSC1=CC=NC=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017194	0	29	-1.0	-45.98	281.53	0.04	-45.94
CCC1CCCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017195	0	35	-1.0	-43.20	291.05	2.29	-40.91
COC1CC(NC(=O)CSC2=NNC(=O)[N-]2)C1(C)C	REAL250005017196	0	36	-1.0	-45.31	308.91	-0.34	-45.65
CC(C)C1(CNC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005017197	0	35	-1.0	-42.47	298.03	1.01	-41.46
CN(C)C1=CC(NC(=O)CSC2=NNC(=O)[N-]2)=CC=N1	REAL250005017198	0	33	-1.0	-45.56	297.38	0.48	-45.08
CN(C)C1=CC(NC(=O)CSC2=NNC(=O)[N-]2)=CC=[NH+]1	REAL250005017198	1	34	0.0	-58.85	296.55	0.93	-57.92
CCC(NC(=O)CSC1=NNC(=O)[N-]1)C(=O)OC	REAL250005017199	0	31	-1.0	-43.05	281.73	-0.60	-43.65
NC(=O)NC(=O)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017200	0	30	-1.0	-63.22	287.27	-5.07	-68.29
CC1=C(NC(=O)CSC2=NNC(=O)[N-]2)C(=O)NC(=O)N1	REAL250005017201	0	29	-1.0	-55.56	277.79	-3.10	-58.66
CC1=C(NC(=O)CSC2=NNC(=O)[N-]2)C(=O)N(C)C=C1	REAL250005017202	0	32	-1.0	-58.91	294.72	1.29	-57.62
CCCCC(CCC)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017203	0	40	-1.0	-43.27	333.63	2.53	-40.74
CC1(C)CN(C(=O)CSC2=NNC(=O)[N-]2)CCS1	REAL250005017204	0	33	-1.0	-41.91	289.17	2.40	-39.51
O=C(CSC1=NNC(=O)[N-]1)NC1=CC2=NNN=C2C=C1	REAL250005017205	0	28	-1.0	-45.04	268.08	-2.00	-47.04
O=C(CSC1=NNC(=O)[N-]1)NC1=CC=C2NN=NC2=C1	REAL250005017205	1	28	-1.0	-45.64	268.08	-1.99	-47.63
CCC1=CNN=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017206	0	29	-1.0	-49.56	272.31	-0.19	-49.75
CC1CC(C)(C)CCC1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017207	0	41	-1.0	-43.15	329.61	2.27	-40.88
CC(NC(=O)CSC1=NNC(=O)[N-]1)C1=CN(C)C=C1	REAL250005017208	0	33	-1.0	-45.11	300.24	1.30	-43.81
CO[C@H]1CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017209	0	30	-1.0	-44.91	270.46	-0.75	-45.66
CO[C@@H]1CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017210	0	30	-1.0	-44.83	270.51	-0.76	-45.59
CC(C)CC(C)(C)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017211	0	40	-1.0	-42.63	321.77	1.77	-40.86
CC1=NC(C)=C(NC(=O)CSC2=NNC(=O)[N-]2)S1	REAL250005017212	0	28	-1.0	-43.77	274.22	-0.66	-44.43
CCCC(NC(=O)CSC1=NNC(=O)[N-]1)C1=N[N-]N=N1	REAL250005017213	0	32	-2.0	-90.78	301.73	-2.16	-92.94
CCCC(NC(=O)CSC1=NNC(=O)[N-]1)C1=NN=N[N-]1	REAL250005017213	1	32	-2.0	-90.78	301.79	-2.14	-92.92
CC(N(C)C(=O)CSC1=NNC(=O)[N-]1)C1(C)CC1	REAL250005017214	0	35	-1.0	-44.07	292.07	2.22	-41.85
O=C(CSC1=NNC(=O)[N-]1)N1C2CCC1CCC2	REAL250005017215	0	33	-1.0	-44.78	273.88	2.07	-42.71
NC(=O)CC1CCCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017216	0	36	-1.0	-54.82	306.21	-1.60	-56.42
NC(=O)CC1CCCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017217	0	36	-1.0	-54.82	306.21	-1.60	-56.42
CCC1(CNC(=O)CSC2=NNC(=O)[N-]2)CCC1	REAL250005017218	0	35	-1.0	-42.52	297.44	1.14	-41.38
CN1C=CC(CNC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005017219	0	30	-1.0	-45.16	281.30	0.51	-44.65
O=C(CSC1=NNC(=O)[N-]1)N1CCCOCC1	REAL250005017220	0	30	-1.0	-46.01	259.15	-0.35	-46.36
CCC(NC(=O)CSC1=NNC(=O)[N-]1)C1=NOC(C)=N1	REAL250005017221	0	33	-1.0	-45.01	299.54	-2.36	-47.37
CC1=CN=C(C(C)NC(=O)CSC2=NNC(=O)[N-]2)S1	REAL250005017222	0	31	-1.0	-43.16	300.71	-0.37	-43.53
O=C(CSC1=NNC(=O)[N-]1)NCC1(O)CCSC1	REAL250005017223	0	31	-1.0	-45.36	286.49	-2.71	-48.07
CN(CC1=NC=CS1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017224	0	28	-1.0	-43.39	276.83	0.14	-43.25
CCC1(NC(=O)CSC2=NNC(=O)[N-]2)CCC1	REAL250005017225	0	32	-1.0	-43.91	277.96	0.83	-43.08
CCOCC1CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017226	0	36	-1.0	-45.90	314.26	0.91	-44.99
CC1(C)C(NC(=O)CSC2=NNC(=O)[N-]2)C1(C)C	REAL250005017227	0	35	-1.0	-42.74	297.12	1.56	-41.18
CNC(=O)C(C)CN(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017228	0	35	-1.0	-48.93	305.02	-1.16	-50.09
CCN(CC1=CC=CC=N1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017229	0	34	-1.0	-43.61	306.88	2.10	-41.51
CCCN(CC(C)(C)O)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017230	0	38	-1.0	-43.79	315.18	-0.12	-43.91
CCN(CC(C)(C)O)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017231	0	35	-1.0	-44.75	295.31	-0.38	-45.13
O=C(CSC1=NNC(=O)[N-]1)NCC1=NNC(=O)[N-]1	REAL250005017232	0	25	-2.0	-83.70	253.71	-5.90	-89.60
CC(O)CCN(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017233	0	32	-1.0	-44.59	285.44	-1.76	-46.35
CC1CCN(C(=O)CSC2=NNC(=O)[N-]2)C1C	REAL250005017234	0	32	-1.0	-43.91	270.77	1.45	-42.46
CC1(C)CN(C(=O)CSC2=NNC(=O)[N-]2)CC[NH2+]1	REAL250005017235	0	35	0.0	-71.83	286.26	0.05	-71.78
O=C(CSC1=NNC(=O)[N-]1)NC1CC(=O)N(C2CC2)C1	REAL250005017236	0	34	-1.0	-48.81	303.70	-0.42	-49.23
COC1=NC=C(C)C=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017237	0	32	-1.0	-43.88	295.74	-1.79	-45.67
CN(CC1=CC=CN1C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017238	0	33	-1.0	-43.20	289.60	2.39	-40.81
CC(C)CC1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005017239	0	41	-1.0	-42.94	329.41	3.56	-39.38
O=C(CSC1=NNC(=O)[N-]1)NC1CCCC2OCCC21	REAL250005017240	0	37	-1.0	-43.71	311.11	-0.18	-43.89
CC1=C(C)NC(CNC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005017241	0	32	-1.0	-46.36	295.04	-1.32	-47.68
CC1=CC=CC=C1CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017242	0	35	-1.0	-44.63	310.82	2.08	-42.55
CC1(C)OCC(CNC(=O)CSC2=NNC(=O)[N-]2)O1	REAL250005017243	0	34	-1.0	-44.15	304.33	-1.79	-45.94
O=C(CSC1=NNC(=O)[N-]1)NC1(C2CC2)CC1	REAL250005017244	0	30	-1.0	-42.61	265.60	0.95	-41.66
CN(CCOCC1CC1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017245	0	36	-1.0	-43.35	318.23	1.65	-41.70
COCC1(NC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005017246	0	30	-1.0	-44.33	278.18	-1.76	-46.09
CC1=CC=C(NC(=O)CSC2=NNC(=O)[N-]2)C(C)=N1	REAL250005017247	0	31	-1.0	-44.07	282.39	0.39	-43.68
O=C(CSC1=NNC(=O)[N-]1)N1CC2CCCCCCC21	REAL250005017248	0	39	-1.0	-46.04	307.89	2.95	-43.09
CC(C)(C)[C@H](NC(=O)CSC1=NNC(=O)[N-]1)C(N)=O	REAL250005017249	0	35	-1.0	-47.50	301.98	-2.95	-50.45
CN(CC(O)C1CC1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017250	0	33	-1.0	-44.26	292.85	-0.32	-44.58
CN1N=CN=C1CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017251	0	31	-1.0	-50.24	290.73	-0.20	-50.44
CC1=CN(C)C(=O)C(NC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005017252	0	32	-1.0	-57.12	295.76	0.98	-56.14
O=C(CSC1=NNC(=O)[N-]1)NCC1=CC=C(F)C=N1	REAL250005017253	0	28	-1.0	-44.32	275.33	-0.92	-45.24
CCC1(CC)CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017254	0	38	-1.0	-43.80	309.17	2.40	-41.40
O=C(CSC1=NNC(=O)[N-]1)N1CCC(C(F)F)CC1	REAL250005017255	0	32	-1.0	-46.29	283.74	1.87	-44.42
O=C(CSC1=NNC(=O)[N-]1)NC1CCC(F)(F)C1	REAL250005017256	0	29	-1.0	-43.21	270.90	0.17	-43.04
O=C(CSC1=NNC(=O)[N-]1)N1CCN2C(=O)OCC2C1	REAL250005017257	0	32	-1.0	-48.57	283.33	-0.57	-49.14
COC1=CC=C(F)C(NC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005017258	0	30	-1.0	-45.54	283.27	0.13	-45.41
O=C(CSC1=NNC(=O)[N-]1)NCC(O)C1CC1	REAL250005017259	0	30	-1.0	-43.25	277.76	-3.10	-46.35
O=C(CSC1=NNC(=O)[N-]1)[N-]OCC(F)(F)F	REAL250005017260	0	22	-2.0	-88.62	243.93	-1.20	-89.82
CC1N(C(=O)CSC2=NNC(=O)[N-]2)CCOC1(C)C	REAL250005017261	0	36	-1.0	-42.89	294.83	0.76	-42.13
CSCCN(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017262	0	29	-1.0	-44.09	276.86	1.20	-42.89
CN(C(=O)CSC1=NNC(=O)[N-]1)C1CCC(C)(C)CC1	REAL250005017263	0	41	-1.0	-43.51	323.91	3.27	-40.24
CCC(O)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017264	0	32	-1.0	-45.51	288.11	-3.09	-48.60
N#CCC1=CC=NC(NC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005017265	0	29	-1.0	-54.81	286.46	1.59	-53.22
O=C(CSC1=NNC(=O)[N-]1)NC1=CC=C(F)N=C1	REAL250005017266	0	25	-1.0	-43.74	249.43	-1.09	-44.83
CCC1CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017267	0	32	-1.0	-43.62	279.38	1.58	-42.04
O=C(CSC1=NNC(=O)[N-]1)N1CCOC2(CCCC2)C1	REAL250005017268	0	37	-1.0	-42.74	302.82	1.16	-41.58
O=C(CSC1=NNC(=O)[N-]1)NC1CCCC2=CNN=C21	REAL250005017269	0	33	-1.0	-50.23	294.45	-0.96	-51.19
O=C(CSC1=NNC(=O)[N-]1)NC1CCCC2=C1NN=C2	REAL250005017269	1	33	-1.0	-46.34	292.41	-0.96	-47.30
CN1CCN(C(=O)CSC2=NNC(=O)[N-]2)C(C)(C)C1=O	REAL250005017270	0	36	-1.0	-46.29	301.40	0.29	-46.00
CC(C)(CO)CCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017271	0	38	-1.0	-44.90	321.61	-2.13	-47.03
CC(CCO)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017272	0	32	-1.0	-45.43	284.06	-3.36	-48.79
CC(C)(CCO)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017273	0	35	-1.0	-45.09	297.07	-2.79	-47.88
CCCC(CCO)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017274	0	38	-1.0	-44.68	319.71	-2.02	-46.70
CC1(CNC(=O)CSC2=NNC(=O)[N-]2)CCCO1	REAL250005017275	0	33	-1.0	-43.79	288.32	-1.10	-44.89
CN1C=NC(CCNC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005017276	0	31	-1.0	-51.18	293.08	-0.12	-51.30
O=C(CSC1=NNC(=O)[N-]1)NC1=CC=NN1CC1CC1	REAL250005017277	0	33	-1.0	-44.41	301.70	1.82	-42.59
CC(C)C1CCC(NC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005017278	0	41	-1.0	-43.29	332.18	2.25	-41.04
CN(CC1=CC=CC(O)=C1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017279	0	33	-1.0	-45.87	302.15	0.14	-45.73
CN(CC1=CC=CC=C1O)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017280	0	33	-1.0	-45.60	296.49	0.28	-45.32
O=C(CSC1=NNC(=O)[N-]1)NCCSCCCO	REAL250005017281	0	33	-1.0	-47.05	313.15	-2.61	-49.66
O=C(CSC1=NNC(=O)[N-]1)NCC1(CO)CC1	REAL250005017282	0	30	-1.0	-45.33	277.67	-3.37	-48.70
CC1=CNC(NC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005017283	0	26	-1.0	-42.99	248.80	0.76	-42.23
O=C(CSC1=NNC(=O)[N-]1)NCCN1N=CN=N1	REAL250005017284	0	27	-1.0	-49.23	265.39	-2.33	-51.56
O=C(CSC1=NNC(=O)[N-]1)NCCN1C=NN=N1	REAL250005017285	0	27	-1.0	-55.19	264.97	-2.00	-57.19
COCC(C)(C#N)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017286	0	30	-1.0	-49.92	281.27	-2.17	-52.09
CCCC1CCCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017287	0	38	-1.0	-43.27	312.58	3.05	-40.22
COCCC1(CNC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005017288	0	36	-1.0	-43.75	319.43	-0.35	-44.10
O=C(CNC(=O)CSC1=NNC(=O)[N-]1)NCCO	REAL250005017289	0	30	-1.0	-47.45	284.35	-7.00	-54.45
O=C(CSC1=NNC(=O)[N-]1)N[C@@H](CO)C1=CC=CC=C1	REAL250005017290	0	33	-1.0	-43.84	300.23	-1.48	-45.32
O=C(CSC1=NNC(=O)[N-]1)NCC(O)C(F)F	REAL250005017291	0	26	-1.0	-45.78	258.29	-4.41	-50.19
CC(C)(C)C(O)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017292	0	35	-1.0	-42.92	297.31	-2.73	-45.65
CCC(CC)C(O)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017293	0	38	-1.0	-42.96	317.79	-1.94	-44.90
CCCC(O)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017294	0	32	-1.0	-43.45	288.76	-3.13	-46.58
CCC(C)C(O)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017295	0	35	-1.0	-43.17	302.01	-2.74	-45.91
O=C(CSC1=NNC(=O)[N-]1)NCC(O)C1CCCC1	REAL250005017296	0	36	-1.0	-42.99	306.05	-1.83	-44.82
CC(C)CC(O)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017297	0	35	-1.0	-43.29	305.71	-2.53	-45.82
CC1=CC=C(C(O)CNC(=O)CSC2=NNC(=O)[N-]2)O1	REAL250005017298	0	33	-1.0	-45.94	308.92	-2.65	-48.59
CN1C=C(C(O)CNC(=O)CSC2=NNC(=O)[N-]2)C=N1	REAL250005017299	0	33	-1.0	-48.82	307.84	-3.88	-52.70
CC1=CC=C(NC(=O)CSC2=NNC(=O)[N-]2)C=N1	REAL250005017300	0	28	-1.0	-44.07	264.39	-0.40	-44.47
O=C(CSC1=NNC(=O)[N-]1)N1CCC2=CC=CC(F)=C21	REAL250005017301	0	30	-1.0	-50.15	275.62	3.05	-47.10
CC1(C)CCCCC1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017302	0	38	-1.0	-43.09	305.53	1.74	-41.35
O=C(CSC1=NNC(=O)[N-]1)NC1C=CCCC1	REAL250005017303	0	30	-1.0	-44.05	268.04	0.44	-43.61
CC1=CC(F)=CC(NC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005017304	0	29	-1.0	-45.90	275.95	1.47	-44.43
CC(C)CC1CCCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005017305	0	41	-1.0	-43.02	323.57	3.54	-39.48
O=C(CSC1=NNC(=O)[N-]1)NC1CCCCC1O	REAL250005017306	0	33	-1.0	-45.99	287.18	-2.75	-48.74
CC(C)C(O)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017307	0	32	-1.0	-43.26	283.94	-3.39	-46.65
NC(=O)COCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017308	0	30	-1.0	-54.58	286.22	-4.90	-59.48
O=C(CSC1=NNC(=O)[N-]1)NC1=CC=C(O)C=C1	REAL250005017309	0	27	-1.0	-45.49	258.91	-2.13	-47.62
O=C(CSC1=NNC(=O)[N-]1)NCC(O)C1=CC=CC=C1	REAL250005017310	0	33	-1.0	-44.87	303.39	-1.55	-46.42
CC1=CC=C(NC(=O)CSC2=NNC(=O)[N-]2)C=C1O	REAL250005017311	0	30	-1.0	-47.13	278.94	-1.37	-48.50
O=C(CSC1=NNC(=O)[N-]1)NCC(O)C1=CC=CO1	REAL250005017312	0	30	-1.0	-45.65	286.62	-3.29	-48.94
CC1C[N@@H+](C2CC2)CC1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017313	0	39	0.0	-62.85	324.12	2.06	-60.79
CC1C[N@H+](C2CC2)CC1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017313	1	39	0.0	-62.54	327.52	1.57	-60.97
CC1=CC=C(NC(=O)CSC2=NNC(=O)[N-]2)C(C)=C1O	REAL250005017314	0	33	-1.0	-44.32	295.41	-0.44	-44.76
CC1CCC(C)N1C(=O)CSC1=NNC(=O)[N-]1	REAL250005017315	0	32	-1.0	-43.88	269.18	1.44	-42.44
O=C(CSC1=NNC(=O)[N-]1)N1CCC2OCCCC2C1	REAL250005017316	0	37	-1.0	-44.24	304.84	1.15	-43.09
CC(C)C(NC(=O)CSC1=NNC(=O)[N-]1)C(C)C	REAL250005017317	0	37	-1.0	-42.83	291.69	0.90	-41.93
O=C(CSC1=NNC(=O)[N-]1)N1CC2(CCC2)C1	REAL250005017318	0	30	-1.0	-44.32	270.66	1.29	-43.03
CCC(C)N(OC)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017319	0	32	-1.0	-42.04	274.74	1.10	-40.94
CCC(CCO)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017320	0	35	-1.0	-45.34	298.21	-2.79	-48.13
CC(NC(=O)CSC1=NNC(=O)[N-]1)C1CCOCC1	REAL250005017321	0	36	-1.0	-44.76	304.81	-0.39	-45.15
CC1(O)CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005017322	0	33	-1.0	-44.01	281.38	-1.56	-45.57
CC(C)CCC1CCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005017323	0	41	-1.0	-44.64	336.61	3.72	-40.92
CCCC(C)C1CCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005017324	0	41	-1.0	-44.85	329.85	4.07	-40.78
O=C(CSC1=NNC(=O)[N-]1)N1CCOC(CO)C1	REAL250005017325	0	31	-1.0	-45.47	275.48	-3.76	-49.23
O=C(CSC1=NNC(=O)[N-]1)NCC1=CC=C(O)C(F)=C1	REAL250005017326	0	30	-1.0	-45.66	291.19	-1.93	-47.59
O=C(CSC1=NNC(=O)[N-]1)NCC1=CC=C(O)C(O)=C1	REAL250005017327	0	31	-1.0	-46.93	295.72	-4.08	-51.01
NC1=NC=NC=C1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017328	0	29	-1.0	-44.35	275.82	-2.32	-46.67
COC1=CC=C(NC(=O)CSC2=NNC(=O)[N-]2)C(C)=N1	REAL250005017329	0	32	-1.0	-44.26	292.98	-1.75	-46.01
CC1=CC(NC(=O)CSC2=NNC(=O)[N-]2)=CN(C)C1=O	REAL250005017330	0	32	-1.0	-50.46	296.76	0.19	-50.27
CC1=CC=C(Cl)C(NC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005017331	0	29	-1.0	-42.69	284.25	2.04	-40.65
C=C(C)COCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017332	0	33	-1.0	-44.61	301.47	-0.66	-45.27
CN1C=C(NC(=O)CSC2=NNC(=O)[N-]2)C=C1C(N)=O	REAL250005017333	0	31	-1.0	-47.87	287.43	-3.02	-50.89
NC(=O)C1=CC(NC(=O)CSC2=NNC(=O)[N-]2)=CN1	REAL250005017334	0	28	-1.0	-47.49	269.30	-4.71	-52.20
CC(CCCO)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017335	0	32	-1.0	-46.71	288.21	-2.95	-49.66
O=C(CSC1=NNC(=O)[N-]1)NCCN1C=CC=CC1=O	REAL250005017336	0	32	-1.0	-54.62	299.25	-0.07	-54.69
CC1=CC=C(CO)C=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017337	0	33	-1.0	-47.54	299.49	-1.04	-48.58
O=C(CSC1=NNC(=O)[N-]1)NCC1=CC=C(O)C=C1	REAL250005017338	0	30	-1.0	-44.60	284.97	-2.00	-46.60
O=C(CSC1=NNC(=O)[N-]1)NCCC1=CC=C(O)C=C1	REAL250005017339	0	33	-1.0	-46.78	306.47	-1.23	-48.01
CN(CCCN1C=CN=C1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017340	0	35	-1.0	-50.11	315.52	3.35	-46.76
CC(C)N(CC(F)F)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017341	0	31	-1.0	-47.13	272.84	1.56	-45.57
CC(NC(=O)CSC1=NNC(=O)[N-]1)C1=CC=CC(O)=C1	REAL250005017342	0	33	-1.0	-45.03	302.45	-1.18	-46.21
O=C(CSC1=NNC(=O)[N-]1)NCCC1=CC=CC(O)=C1	REAL250005017343	0	33	-1.0	-46.91	306.47	-1.23	-48.14
O=C(CSC1=NNC(=O)[N-]1)NCC1=CC=CC=C1O	REAL250005017344	0	30	-1.0	-45.05	283.90	-1.96	-47.01
CC(CC1CCOC1)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017345	0	36	-1.0	-45.80	306.54	-0.68	-46.48
CCCC1(CNC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005017346	0	35	-1.0	-42.55	307.26	1.35	-41.20
CC(C)C(CCO)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017347	0	35	-1.0	-43.75	297.08	-2.65	-46.40
NC(=O)C1=NOC(CNC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005017348	0	29	-1.0	-46.43	287.73	-4.92	-51.35
O=C(CSC1=NNC(=O)[N-]1)NC1CCOC2(CCC2)C1	REAL250005017349	0	37	-1.0	-43.32	312.00	-0.01	-43.33
CCC(CC)(CC)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017350	0	40	-1.0	-42.51	314.09	1.47	-41.04
CC(C)CC1CCCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017351	0	41	-1.0	-43.27	329.74	3.56	-39.71
CSCC1CCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005017352	0	33	-1.0	-45.40	293.57	2.16	-43.24
CN(CCOC(C)(C)C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017353	0	38	-1.0	-43.12	319.66	1.28	-41.84
CCCCCC1CCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005017354	0	41	-1.0	-44.58	340.30	3.97	-40.61
COC1=CC(F)=CC(NC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005017355	0	30	-1.0	-45.01	284.04	0.09	-44.92
CC1CC(NC(=O)CSC2=NNC(=O)[N-]2)C[N@@H+]1C1CC1	REAL250005017356	0	39	0.0	-64.47	327.32	1.69	-62.78
CC1CC(NC(=O)CSC2=NNC(=O)[N-]2)C[N@H+]1C1CC1	REAL250005017356	1	39	0.0	-64.73	319.74	1.26	-63.47
O=C(CSC1=NNC(=O)[N-]1)NC1=CC=C(CCO)C=C1	REAL250005017357	0	33	-1.0	-45.54	302.17	-1.17	-46.71
O=C(CSC1=NNC(=O)[N-]1)NCC1=CC=CC=C1CO	REAL250005017358	0	33	-1.0	-44.12	301.42	-1.69	-45.81
O=C(CSC1=NNC(=O)[N-]1)NCC1=CC=CC(CO)=C1	REAL250005017359	0	33	-1.0	-45.36	306.76	-1.83	-47.19
CN(CC1=CC=C(O)C=C1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017360	0	33	-1.0	-47.24	301.84	0.13	-47.11
CC(C)CC1(CNC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005017361	0	38	-1.0	-42.45	320.77	2.19	-40.26
O=C(CSC1=NNC(=O)[N-]1)NCCC1=CSC=N1	REAL250005017362	0	28	-1.0	-47.05	279.75	-1.37	-48.42
CC1(CNC(=O)CSC2=NNC(=O)[N-]2)CCCS1	REAL250005017363	0	33	-1.0	-44.01	296.79	1.07	-42.94
CC1=C(NC(=O)CSC2=NNC(=O)[N-]2)C=NN1C	REAL250005017364	0	29	-1.0	-48.66	268.22	-1.01	-49.67
CC(C)N(CC#N)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017365	0	29	-1.0	-46.85	266.35	0.97	-45.88
C#CCCCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017366	0	30	-1.0	-45.15	284.31	0.68	-44.47
CCCC1(CNC(=O)CSC2=NNC(=O)[N-]2)CCC1	REAL250005017367	0	38	-1.0	-42.63	317.47	1.81	-40.82
COC(C)(C)CN(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017368	0	35	-1.0	-42.70	290.54	0.28	-42.42
COC(=O)[C@@H](C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017369	0	28	-1.0	-43.40	268.07	-1.22	-44.62
O=C(CSC1=NNC(=O)[N-]1)NC1CCCCC1CO	REAL250005017370	0	36	-1.0	-43.61	306.18	-1.89	-45.50
CCC1(C)CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017371	0	35	-1.0	-43.76	292.24	1.88	-41.88
CCC(=O)N1CCC(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017372	0	36	-1.0	-48.49	318.41	-0.57	-49.06
O=C(CSC1=NNC(=O)[N-]1)NC(CCO)C1CC1	REAL250005017373	0	33	-1.0	-43.83	291.68	-2.32	-46.15
O=C(CSC1=NNC(=O)[N-]1)N[C@H]1CC[C@@H](CO)CC1	REAL250005017374	0	36	-1.0	-45.41	303.38	-1.76	-47.17
O=C(CSC1=NNC(=O)[N-]1)N[C@@H]1C=C[C@H](CO)C1	REAL250005017375	0	31	-1.0	-45.81	282.07	-2.88	-48.69
CC(CO)C(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017376	0	32	-1.0	-44.39	282.34	-3.16	-47.55
CCC(CCO)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017377	0	32	-1.0	-43.89	280.56	-3.12	-47.01
O=C(CSC1=NNC(=O)[N-]1)N[C@H]1CC[C@H](CO)CC1	REAL250005017378	0	36	-1.0	-45.78	307.82	-2.17	-47.95
CSC(CO)C(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017379	0	33	-1.0	-47.19	303.35	-2.64	-49.83
COCC(CCO)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017380	0	33	-1.0	-43.92	299.18	-4.58	-48.50
CSCC(CCO)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017381	0	33	-1.0	-45.16	304.03	-2.70	-47.86
CC(CO)(NC(=O)CSC1=NNC(=O)[N-]1)C1CC1	REAL250005017382	0	33	-1.0	-44.35	284.13	-2.79	-47.14
CCC(CC(C)CO)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017383	0	38	-1.0	-45.65	318.50	-1.78	-47.43
CC1COC(CO)CN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005017384	0	34	-1.0	-45.18	294.49	-2.99	-48.17
CNC(=O)C1CCCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005017385	0	36	-1.0	-52.36	304.82	0.36	-52.00
O=C(CSC1=NNC(=O)[N-]1)NC1CCCC(F)(F)C1	REAL250005017386	0	32	-1.0	-45.37	287.41	0.64	-44.73
NC(=O)C1(NC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005017387	0	27	-1.0	-51.87	261.57	-4.86	-56.73
COC(=O)C(C)(C)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017388	0	34	-1.0	-47.53	305.09	0.06	-47.47
O=C(CSC1=NNC(=O)[N-]1)N(CCO)C1CC1	REAL250005017389	0	30	-1.0	-43.38	267.14	-1.65	-45.03
CC(C)CC1(CNC(=O)CSC2=NNC(=O)[N-]2)CCC1	REAL250005017390	0	41	-1.0	-42.36	327.47	2.54	-39.82
O=C(CSC1=NNC(=O)[N-]1)N1CCC2(CCOC2)C1	REAL250005017391	0	34	-1.0	-44.00	290.09	-0.07	-44.07
CCC1(CNC(=O)CSC2=NNC(=O)[N-]2)CCCC1	REAL250005017392	0	38	-1.0	-42.60	310.22	1.82	-40.78
CC1=CC(Cl)=NC=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017393	0	28	-1.0	-45.74	277.74	0.19	-45.55
O=C(CSC1=NNC(=O)[N-]1)NC1C2C1C1CCC2C1	REAL250005017394	0	34	-1.0	-43.46	274.92	3.25	-40.21
O=C(CSC1=NNC(=O)[N-]1)NC1CCC2=CNN=C2C1	REAL250005017395	0	33	-1.0	-49.56	294.42	-0.94	-50.50
O=C(CSC1=NNC(=O)[N-]1)NCC1CCCS1	REAL250005017396	0	30	-1.0	-44.24	279.50	0.38	-43.86
CCCCC(NC(=O)CSC1=NNC(=O)[N-]1)C1CCC1	REAL250005017397	0	41	-1.0	-43.27	336.64	3.59	-39.68
CC1=NN=C(C(C)NC(=O)CSC2=NNC(=O)[N-]2)O1	REAL250005017398	0	30	-1.0	-45.36	286.23	-5.36	-50.72
CCC1CCCC1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017399	0	35	-1.0	-43.11	298.78	1.31	-41.80
O=C(CSC1=NNC(=O)[N-]1)NC1=CC=C2COCC2=C1	REAL250005017400	0	31	-1.0	-44.52	284.13	0.02	-44.50
CC1(NC(=O)CSC2=NNC(=O)[N-]2)CCOC1	REAL250005017401	0	30	-1.0	-44.21	263.77	-2.15	-46.36
O=C(CSC1=NNC(=O)[N-]1)NCCCC1=CC=CS1	REAL250005017402	0	32	-1.0	-43.95	307.17	1.49	-42.46
O=C(CSC1=NNC(=O)[N-]1)N(CCCO)C1CC1	REAL250005017403	0	33	-1.0	-45.88	290.73	-1.22	-47.10
CC1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1C	REAL250005017404	0	35	-1.0	-43.03	289.67	2.09	-40.94
CN1CCN(C(=O)CSC2=NNC(=O)[N-]2)C(C)(C)C1	REAL250005017405	0	37	-1.0	-42.49	300.66	0.03	-42.46
C[N@@H+]1CCN(C(=O)CSC2=NNC(=O)[N-]2)C(C)(C)C1	REAL250005017405	1	38	0.0	-70.12	301.05	2.14	-67.98
C[N@H+]1CCN(C(=O)CSC2=NNC(=O)[N-]2)C(C)(C)C1	REAL250005017405	1	38	0.0	-70.08	300.98	2.16	-67.92
CCC1=C(NC(=O)CSC2=NNC(=O)[N-]2)C(C)=NO1	REAL250005017406	0	31	-1.0	-44.62	291.65	0.29	-44.33
CCCC1CN(C(=O)CSC2=NNC(=O)[N-]2)CCO1	REAL250005017407	0	36	-1.0	-42.65	306.35	0.97	-41.68
CC(C)(C)C(=O)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017408	0	33	-1.0	-43.67	293.98	-0.34	-44.01
CCN(CC(C)O)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017409	0	32	-1.0	-44.46	281.27	-0.97	-45.43
CC1=NC(CCNC(=O)CSC2=NNC(=O)[N-]2)=C(C)O1	REAL250005017410	0	34	-1.0	-48.69	313.49	-2.28	-50.97
CC1(O)CCCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017411	0	33	-1.0	-44.54	282.03	-1.58	-46.12
COC1CCCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017412	0	33	-1.0	-43.23	284.44	0.03	-43.20
CC1CC(NC(=O)CSC2=NNC(=O)[N-]2)CCO1	REAL250005017413	0	33	-1.0	-43.32	288.43	-1.10	-44.42
CNC(=O)C(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017414	0	29	-1.0	-46.42	271.08	-3.66	-50.08
O=C(CSC1=NNC(=O)[N-]1)N1CCOC2(CCC2)C1	REAL250005017415	0	34	-1.0	-42.72	288.59	0.51	-42.21
O=C(CSC1=NNC(=O)[N-]1)N1CCN2C(=O)CCC2C1	REAL250005017416	0	34	-1.0	-47.51	292.51	0.20	-47.31
CCC1(NC(=O)CSC2=NNC(=O)[N-]2)CCOCC1	REAL250005017417	0	36	-1.0	-43.30	293.75	-0.12	-43.42
CCC1=NOC(C)=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017418	0	31	-1.0	-44.58	280.17	0.17	-44.41
COC1=CC=C(F)C=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017419	0	30	-1.0	-45.72	282.27	0.21	-45.51
CN(C[C@H](O)CO)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017420	0	30	-1.0	-47.71	272.67	-4.88	-52.59
CCN1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1C	REAL250005017421	0	37	-1.0	-42.54	303.00	-0.13	-42.67
CC[N@@H+]1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1C	REAL250005017421	1	38	0.0	-67.34	300.56	2.15	-65.19
CC[N@H+]1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1C	REAL250005017421	1	38	0.0	-67.35	300.55	2.15	-65.20
CN(C(=O)CSC1=NNC(=O)[N-]1)C1=CC=CC=N1	REAL250005017422	0	28	-1.0	-49.79	258.31	2.01	-47.78
CN1C=NC(CNC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005017423	0	28	-1.0	-48.80	271.58	-0.86	-49.66
CN1C=C(C(N)=O)C(NC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005017424	0	30	-1.0	-56.88	286.50	-3.39	-60.27
N#CC1(NC(=O)CSC2=NNC(=O)[N-]2)CCSCC1	REAL250005017425	0	31	-1.0	-48.81	285.49	-0.14	-48.95
CN(CC1CCCC1O)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017426	0	36	-1.0	-46.14	301.84	-0.59	-46.73
O=C(CSC1=NNC(=O)[N-]1)N[C@H]1CC[C@H](O)CC1	REAL250005017427	0	33	-1.0	-45.38	287.37	-2.81	-48.19
O=C(CSC1=NNC(=O)[N-]1)NCC(=O)C1=CC=CS1	REAL250005017428	0	28	-1.0	-44.52	284.42	-0.13	-44.65
CC(C)(CCO)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017429	0	32	-1.0	-44.30	273.51	-3.68	-47.98
O=C(CSC1=NNC(=O)[N-]1)NC1=CC=CC(O)=C1F	REAL250005017430	0	27	-1.0	-44.11	263.79	-1.99	-46.10
CC1=C(CNC(=O)CSC2=NNC(=O)[N-]2)N=CO1	REAL250005017431	0	28	-1.0	-46.13	269.08	-3.82	-49.95
O=C(CSC1=NNC(=O)[N-]1)NC1(CCO)CCC1	REAL250005017432	0	33	-1.0	-46.55	289.36	-2.82	-49.37
CCCCCCCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017433	0	40	-1.0	-42.92	343.03	2.50	-40.42
CC(C)(CNC(=O)CSC1=NNC(=O)[N-]1)C1CCCC1	REAL250005017434	0	41	-1.0	-42.54	325.55	2.29	-40.25
CCC1=CC=C(NC(=O)CSC2=NNC(=O)[N-]2)C=C1C	REAL250005017435	0	35	-1.0	-44.35	306.34	2.64	-41.71
CN(CCC1=NC=CS1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017436	0	31	-1.0	-48.43	298.33	0.89	-47.54
O=C(CSC1=NNC(=O)[N-]1)N1CCCC12CCCCC2	REAL250005017437	0	39	-1.0	-41.68	299.98	2.85	-38.83
O=C(CSC1=NNC(=O)[N-]1)NNC1=NC=C(F)C=N1	REAL250005017438	0	26	-1.0	-43.28	263.31	0.14	-43.14
CC1OCCC1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017439	0	30	-1.0	-42.61	265.43	-1.43	-44.04
CC1(CNC(=O)CSC2=NNC(=O)[N-]2)CCOCC1	REAL250005017440	0	36	-1.0	-43.77	297.68	-0.70	-44.47
CC1(C)CCC(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017441	0	35	-1.0	-43.07	298.65	1.05	-42.02
NC(=O)C1COCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005017442	0	31	-1.0	-50.41	274.26	-3.51	-53.92
CNC(=O)CCCN(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017443	0	35	-1.0	-52.91	313.24	-0.92	-53.83
C#CCN(CC1CC1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017444	0	31	-1.0	-44.00	291.13	3.05	-40.95
O=C(CSC1=NNC(=O)[N-]1)N1CCC(C2CC2)C1	REAL250005017445	0	33	-1.0	-43.48	290.51	2.39	-41.09
N#CC1=CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005017446	0	28	-1.0	-46.44	264.61	1.30	-45.14
CC(NC(=O)CSC1=NNC(=O)[N-]1)C1=NOC=N1	REAL250005017447	0	27	-1.0	-46.47	263.71	-3.72	-50.19
CCC(CC)(CO)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017448	0	38	-1.0	-44.95	309.22	-2.19	-47.14
CNC(=O)C1CCCC1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017449	0	36	-1.0	-44.04	313.11	-1.46	-45.50
COC(=O)C1(NC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005017450	0	29	-1.0	-47.24	277.13	-0.29	-47.53
CN(C(=O)CSC1=NNC(=O)[N-]1)C1CCNC1=O	REAL250005017451	0	30	-1.0	-50.14	269.85	-2.61	-52.75
CC1(F)CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017452	0	29	-1.0	-44.16	264.26	0.87	-43.29
CC1=CN=CC=C1CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017453	0	34	-1.0	-46.42	306.11	0.30	-46.12
CCC(=O)C1CCCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005017454	0	37	-1.0	-48.54	310.02	3.49	-45.05
CC1CN(C(=O)CSC2=NNC(=O)[N-]2)CC1O	REAL250005017455	0	30	-1.0	-44.58	270.09	-2.51	-47.09
CC(CNC(=O)CSC1=NNC(=O)[N-]1)S(N)(=O)=O	REAL250005017456	0	30	-1.0	-52.13	284.58	-5.98	-58.11
CN1C(=O)CN(NC(=O)CSC2=NNC(=O)[N-]2)C1=O	REAL250005017457	0	28	-1.0	-50.96	275.57	-2.15	-53.11
CC1CN(C(=O)CSC2=NNC(=O)[N-]2)C(C)CN1C	REAL250005017458	0	37	-1.0	-42.68	303.46	0.11	-42.57
CC1C[N@H+](C)C(C)CN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005017458	1	38	0.0	-69.02	299.17	2.27	-66.75
CC1C[N@@H+](C)C(C)CN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005017458	1	38	0.0	-67.69	301.96	1.96	-65.73
COCC(NC(=O)CSC1=NNC(=O)[N-]1)C(N)=O	REAL250005017459	0	30	-1.0	-51.93	282.63	-5.98	-57.91
CC(C)(NC(=O)CSC1=NNC(=O)[N-]1)C1CC1	REAL250005017460	0	32	-1.0	-42.62	271.43	0.41	-42.21
CCCCCN(CCO)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017461	0	38	-1.0	-44.29	325.87	0.01	-44.28
CCN(CCCO)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017462	0	32	-1.0	-46.37	285.02	-1.67	-48.04
CN(C(=O)CSC1=NNC(=O)[N-]1)C1(C(N)=O)CCCC1	REAL250005017463	0	36	-1.0	-50.30	300.52	-1.53	-51.83
O=C(CSC1=NNC(=O)[N-]1)NC(CO)C1=CC=CC=C1	REAL250005017464	0	33	-1.0	-43.83	300.26	-1.49	-45.32
CCOC(=O)C(CO)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017465	0	32	-1.0	-44.86	300.68	-3.55	-48.41
CC(C)[C@@H](CO)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017466	0	32	-1.0	-43.33	282.17	-3.04	-46.37
O=C(CSC1=NNC(=O)[N-]1)NC1(CO)CCC1	REAL250005017467	0	30	-1.0	-44.50	269.02	-3.53	-48.03
O=C(CSC1=NNC(=O)[N-]1)N1CCSCC1CO	REAL250005017468	0	31	-1.0	-42.65	273.62	-0.36	-43.01
CC(NC(=O)CSC1=NNC(=O)[N-]1)C1=NNC=N1	REAL250005017469	0	28	-1.0	-47.68	268.68	-1.39	-49.07
CC(NC(=O)CSC1=NNC(=O)[N-]1)C1=NN=CN1	REAL250005017469	1	28	-1.0	-48.66	267.55	-0.90	-49.56
CC1(C)CC(NC(=O)CSC2=NNC(=O)[N-]2)C(=O)O1	REAL250005017470	0	32	-1.0	-51.93	290.86	-0.12	-52.05
CC(CNC(=O)CSC1=NNC(=O)[N-]1)S(C)(=O)=O	REAL250005017471	0	31	-1.0	-53.69	290.26	-3.54	-57.23
CCC1=C(NC(=O)CSC2=NNC(=O)[N-]2)SC=N1	REAL250005017472	0	28	-1.0	-42.95	273.76	-0.65	-43.60
COC(=O)C1(NC(=O)CSC2=NNC(=O)[N-]2)CCC1	REAL250005017473	0	32	-1.0	-45.50	288.49	0.70	-44.80
CC(C)(CO)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017474	0	32	-1.0	-43.66	280.77	-3.13	-46.79
CN(CCC1CC1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017475	0	32	-1.0	-43.72	285.25	2.31	-41.41
O=C(CSC1=NNC(=O)[N-]1)N1CCC(CO)CC1	REAL250005017476	0	33	-1.0	-44.28	283.23	-1.66	-45.94
O=C(CSC1=NNC(=O)[N-]1)N1CCCC(CCO)C1	REAL250005017477	0	36	-1.0	-44.30	302.53	-1.07	-45.37
CC1=NC(C(C)NC(=O)CSC2=NNC(=O)[N-]2)=NO1	REAL250005017478	0	30	-1.0	-45.38	285.69	-2.97	-48.35
CC(O)C1CCCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017479	0	36	-1.0	-43.37	300.71	-1.00	-44.37
CCC1=NC=C(NC(=O)CSC2=NNC(=O)[N-]2)C=N1	REAL250005017480	0	30	-1.0	-45.13	280.92	-0.66	-45.79
CC1=CSC=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017481	0	26	-1.0	-43.50	255.40	0.42	-43.08
O=C(CSC1=NNC(=O)[N-]1)[N-]OCC1=CC=CN=C1	REAL250005017482	0	28	-2.0	-96.00	279.11	-0.39	-96.39
CC1(CNC(=O)CSC2=NNC(=O)[N-]2)OCCO1	REAL250005017483	0	31	-1.0	-44.20	280.79	-2.42	-46.62
CC1=CC=C(F)C(NNC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005017484	0	31	-1.0	-44.42	291.65	1.10	-43.32
CC1=CN=CN1CCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017485	0	35	-1.0	-48.04	317.44	1.66	-46.38
CC1=C[NH+]=CN1CCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017485	1	36	0.0	-66.48	320.86	2.17	-64.31
CNC(=O)C(C)(C)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017486	0	35	-1.0	-51.50	306.96	-2.38	-53.88
O=C(CSC1=NNC(=O)[N-]1)NC1CCC(=O)NC1=O	REAL250005017487	0	29	-1.0	-53.01	273.75	-4.13	-57.14
CC1=CC(C)=NC(NC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005017488	0	31	-1.0	-48.86	287.23	1.68	-47.18
O=C(CSC1=NNC(=O)[N-]1)NNC1=CC=CC=C1F	REAL250005017489	0	28	-1.0	-44.77	270.24	0.43	-44.34
CC1=CC(O)=CC=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017490	0	30	-1.0	-44.86	277.68	-1.24	-46.10
O=C(CSC1=NNC(=O)[N-]1)NNC1=CC=CC(F)=C1	REAL250005017491	0	28	-1.0	-43.24	271.18	0.42	-42.82
N#CC1=CC=C(NNC(=O)CSC2=NNC(=O)[N-]2)C=C1	REAL250005017492	0	29	-1.0	-45.25	285.54	0.75	-44.50
CC1=CC(NC(=O)CSC2=NNC(=O)[N-]2)=CC=C1O	REAL250005017493	0	30	-1.0	-45.12	279.24	-1.37	-46.49
O=C(CSC1=NNC(=O)[N-]1)NNC1=CC=CC=C1Cl	REAL250005017494	0	28	-1.0	-44.07	279.15	0.90	-43.17
CC1=CC(C)=CC(NNC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005017495	0	34	-1.0	-42.94	307.58	1.67	-41.27
CC1=CC=C(C)C(NNC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005017496	0	34	-1.0	-43.01	303.99	1.74	-41.27
CC1=CC(F)=CC=C1NNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017497	0	31	-1.0	-42.86	289.00	1.14	-41.72
CC1=NC=C(CCNC(=O)CSC2=NNC(=O)[N-]2)S1	REAL250005017498	0	31	-1.0	-46.52	302.15	-0.43	-46.95
CC1=NN(C)C=C1CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017499	0	35	-1.0	-48.99	318.41	-0.06	-49.05
CC1COCCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005017500	0	33	-1.0	-44.90	272.76	0.05	-44.85
NC(=O)C1(NC(=O)CSC2=NNC(=O)[N-]2)CCC1	REAL250005017501	0	30	-1.0	-49.98	274.12	-4.04	-54.02
O=C(CSC1=NNC(=O)[N-]1)NCC1=CC=CC(F)=N1	REAL250005017502	0	28	-1.0	-47.09	275.33	-1.05	-48.14
CC(C)(C)CC(CO)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017503	0	38	-1.0	-43.33	316.41	-1.18	-44.51
CC1=CC(NC(=O)CSC2=NNC(=O)[N-]2)=NN1C	REAL250005017504	0	29	-1.0	-46.68	269.37	-0.07	-46.75
CNC(=O)C(NC(=O)CSC1=NNC(=O)[N-]1)C(C)C	REAL250005017505	0	35	-1.0	-45.12	303.73	-2.27	-47.39
O=C(CSC1=NNC(=O)[N-]1)N1CCOCC12CCC2	REAL250005017506	0	34	-1.0	-42.52	281.62	0.25	-42.27
O=C(CSC1=NNC(=O)[N-]1)NCC1(CO)COC1	REAL250005017507	0	31	-1.0	-45.44	278.25	-5.24	-50.68
COC1CCCC(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017508	0	36	-1.0	-43.34	308.74	-0.48	-43.82
CC(C)(O)C1CCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005017509	0	36	-1.0	-46.49	296.77	0.98	-45.51
O=C(CSC1=NNC(=O)[N-]1)NNC1=CC=CC=C1	REAL250005017510	0	28	-1.0	-42.87	264.77	0.35	-42.52
CC1OCCN(C(=O)CSC2=NNC(=O)[N-]2)C1C	REAL250005017511	0	33	-1.0	-43.02	279.11	0.01	-43.01
C=CCN(CC1CC1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017512	0	33	-1.0	-43.16	297.39	3.07	-40.09
O=C(CSC1=NNC(=O)[N-]1)NC1CCC2=NNC=C2C1	REAL250005017513	0	33	-1.0	-47.22	294.42	-0.94	-48.16
O=C(CSC1=NNC(=O)[N-]1)NCCN1CCC1	REAL250005017514	0	31	-1.0	-43.96	276.76	-3.71	-47.67
O=C(CSC1=NNC(=O)[N-]1)NCC[NH+]1CCC1	REAL250005017514	1	32	0.0	-67.87	281.45	-0.43	-68.30
O=C(CSC1=NNC(=O)[N-]1)NCC1(C2CC2)CC1	REAL250005017515	0	33	-1.0	-42.44	287.47	1.60	-40.84
CN(OCC1=CC=CC=C1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017516	0	33	-1.0	-43.59	306.01	2.83	-40.76
NC(=O)C1=CC=C(NC(=O)CSC2=NNC(=O)[N-]2)C=N1	REAL250005017517	0	29	-1.0	-47.38	279.62	-4.20	-51.58
CCC1=NC(NC(=O)CSC2=NNC(=O)[N-]2)=NN1	REAL250005017518	0	28	-1.0	-48.95	267.82	0.91	-48.04
CCC1=NN=C(NC(=O)CSC2=NNC(=O)[N-]2)N1	REAL250005017518	1	28	-1.0	-43.57	265.14	1.40	-42.17
CCC1=NNC(NC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005017518	1	28	-1.0	-42.66	265.52	0.89	-41.77
CN1N=CN=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017519	0	25	-1.0	-48.99	245.79	1.76	-47.23
O=C(CSC1=NNC(=O)[N-]1)NCC1=CSC(=O)N1	REAL250005017520	0	26	-1.0	-46.95	268.72	-3.42	-50.37
CC1=NC=C(NC(=O)CSC2=NNC(=O)[N-]2)S1	REAL250005017521	0	25	-1.0	-43.40	254.66	-1.31	-44.71
CC(O)CC1CCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005017522	0	36	-1.0	-44.48	306.62	-0.86	-45.34
COCC(NC(=O)CSC1=NNC(=O)[N-]1)C1CC1	REAL250005017523	0	33	-1.0	-42.82	291.40	-0.71	-43.53
CC1=CC=C(NC(=O)CSC2=NNC(=O)[N-]2)C(=O)N1C	REAL250005017524	0	32	-1.0	-57.85	292.04	0.78	-57.07
CC(C)(C)SCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017525	0	35	-1.0	-44.21	315.10	1.04	-43.17
O=C(CSC1=NNC(=O)[N-]1)N1CCC(C2CCOC2)C1	REAL250005017526	0	37	-1.0	-45.23	314.91	0.92	-44.31
O=C(CSC1=NNC(=O)[N-]1)N1C2C=CCC1CC2	REAL250005017527	0	31	-1.0	-43.87	269.96	2.09	-41.78
O=C(CSC1=NNC(=O)[N-]1)NCC1(C2CC2)CCC1	REAL250005017528	0	36	-1.0	-42.44	302.31	2.10	-40.34
CC(C)CC(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017529	0	34	-1.0	-43.36	294.05	0.92	-42.44
CC1(CO)CCCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017530	0	36	-1.0	-46.99	297.65	-0.84	-47.83
C[NH+](C)CC(C)(O)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017531	0	38	0.0	-68.96	315.36	-2.03	-70.99
CN(CC1(O)CCCC1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017532	0	36	-1.0	-43.12	298.12	-0.34	-43.46
CSC(C)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017533	0	29	-1.0	-43.73	275.76	-0.22	-43.95
CC(=O)CC(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017534	0	30	-1.0	-51.42	278.10	-0.37	-51.79
O=C(CSC1=NNC(=O)[N-]1)N1CCC2=CNN=C2C1	REAL250005017535	0	30	-1.0	-46.79	270.13	-0.39	-47.18
CC1=CC=CC(C)=C1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017536	0	35	-1.0	-42.82	308.58	1.90	-40.92
COC1=CC=NC(CNC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005017537	0	32	-1.0	-45.72	298.66	-1.68	-47.40
O=C(CSC1=NNC(=O)[N-]1)NCC1=NC(=O)O[N-]1	REAL250005017538	0	24	-2.0	-81.26	248.55	-4.72	-85.98
CC1(NC(=O)CSC2=NNC(=O)[N-]2)CCOCC1	REAL250005017539	0	33	-1.0	-43.21	277.32	-1.02	-44.23
O=C(CSC1=NNC(=O)[N-]1)N(CCO)CC1CC1	REAL250005017540	0	33	-1.0	-47.43	290.65	-0.50	-47.93
C[NH+]1CCC(C)(CNC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005017541	0	41	0.0	-69.76	325.35	1.51	-68.25
COC1=CC=CC(NNC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005017542	0	31	-1.0	-44.11	294.26	-1.77	-45.88
O=C(CSC1=NNC(=O)[N-]1)NCCCOCCO	REAL250005017543	0	33	-1.0	-46.65	302.43	-4.48	-51.13
O=C(CSC1=NNC(=O)[N-]1)NC1=NN=C2CCCCN21	REAL250005017544	0	32	-1.0	-54.93	288.08	3.33	-51.60
O=C(CSC1=NNC(=O)[N-]1)NCCC1CCCCO1	REAL250005017545	0	36	-1.0	-44.96	310.05	-0.26	-45.22
O=C(CSC1=NNC(=O)[N-]1)NCC1CCCCS1	REAL250005017546	0	33	-1.0	-43.56	297.01	1.06	-42.50
CC(NC(=O)CSC1=NNC(=O)[N-]1)C1CCCOC1	REAL250005017547	0	36	-1.0	-43.89	298.89	-0.65	-44.54
CC1(C#N)CCCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017548	0	33	-1.0	-52.66	289.57	1.78	-50.88
O=C(CSC1=NNC(=O)[N-]1)NNC1=CC=CN=N1	REAL250005017549	0	26	-1.0	-47.11	257.01	-1.47	-48.58
O=C(CSC1=NNC(=O)[N-]1)NC1=CC=C(O)C=C1F	REAL250005017550	0	27	-1.0	-42.98	264.01	-2.02	-45.00
O=C(CSC1=NNC(=O)[N-]1)NN1CCCC1=O	REAL250005017551	0	27	-1.0	-52.87	257.87	-1.39	-54.26
CCNC(=O)N(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017552	0	31	-1.0	-46.94	288.61	-1.92	-48.86
CC(C)N1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1=O	REAL250005017553	0	36	-1.0	-46.31	303.90	0.61	-45.70
O=C(CSC1=NNC(=O)[N-]1)N1CCCC1C1=NC=CN1	REAL250005017554	0	33	-1.0	-47.68	296.02	0.41	-47.27
O=C(CSC1=NNC(=O)[N-]1)NCC1=CC=CC(=O)N1	REAL250005017555	0	29	-1.0	-49.72	278.33	-2.37	-52.09
CC1C2=CC=CC=C2CN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005017556	0	33	-1.0	-43.44	295.09	3.11	-40.33
CC(C)OCCCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017557	0	38	-1.0	-44.73	332.83	0.16	-44.57
CC1=CC=CC(O)=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017558	0	30	-1.0	-47.45	283.14	-1.04	-48.49
O=C(CSC1=NNC(=O)[N-]1)NC(CO)C1CC1	REAL250005017559	0	30	-1.0	-43.28	276.04	-3.01	-46.29
CN(C)C(=O)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017560	0	34	-1.0	-49.13	307.00	-2.94	-52.07
O=C(CSC1=NNC(=O)[N-]1)NCC(=O)C1CC1	REAL250005017561	0	28	-1.0	-44.22	267.72	-0.56	-44.78
CC(C)(C)C1CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017562	0	38	-1.0	-43.40	309.96	2.36	-41.04
O=C(CSC1=NNC(=O)[N-]1)NC1=CN2C=NN=C2C=C1	REAL250005017563	0	28	-1.0	-50.14	271.93	2.03	-48.11
CC(O)C1CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017564	0	33	-1.0	-43.87	284.60	-1.47	-45.34
CC1CN(C(=O)CSC2=NNC(=O)[N-]2)C2CCCCC12	REAL250005017565	0	39	-1.0	-43.55	316.74	3.13	-40.42
CC(O)CC(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017566	0	32	-1.0	-46.77	286.79	-2.89	-49.66
C#CC1(O)CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017567	0	29	-1.0	-45.01	274.51	-2.04	-47.05
C#CCOCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017568	0	28	-1.0	-46.42	275.27	-1.57	-47.99
CC1=NOC(C2CC2)=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017569	0	32	-1.0	-44.69	301.52	1.10	-43.59
C=CCOC1CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017570	0	34	-1.0	-43.90	306.20	0.80	-43.10
CN(C)C1=CC=[NH+]C(NC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005017571	0	34	0.0	-58.40	297.85	0.71	-57.69
CN(C)C1=CC=NC(NC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005017571	1	33	-1.0	-48.75	295.94	0.83	-47.92
CC1CN(C(=O)CSC2=NNC(=O)[N-]2)CC(C)(C)C1	REAL250005017572	0	38	-1.0	-42.90	308.91	2.95	-39.95
CC(CS(C)=O)N(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017573	0	33	-1.0	-57.22	301.99	-0.77	-57.99
CCC1(C)COCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005017574	0	36	-1.0	-42.80	290.62	0.41	-42.39
CC1=CC=NC=C1C(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017575	0	34	-1.0	-44.71	301.08	0.37	-44.34
C=CCCCC(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017576	0	35	-1.0	-43.87	311.10	1.72	-42.15
COCCC(NC(=O)CSC1=NNC(=O)[N-]1)C(N)=O	REAL250005017577	0	33	-1.0	-50.19	303.95	-5.09	-55.28
COCC(NC(=O)CSC1=NNC(=O)[N-]1)C(=O)OC	REAL250005017578	0	32	-1.0	-48.62	301.39	-1.98	-50.60
O=C(CSC1=NNC(=O)[N-]1)NCCCCCCO	REAL250005017579	0	35	-1.0	-45.66	311.45	-2.39	-48.05
O=C(CSC1=NNC(=O)[N-]1)NCC1=CC=C(Cl)C=N1	REAL250005017580	0	28	-1.0	-44.00	285.67	-0.50	-44.50
C=CCN(C(=O)CSC1=NNC(=O)[N-]1)C1CC1	REAL250005017581	0	30	-1.0	-43.61	268.80	1.94	-41.67
CCCC1=NN(C)C(NC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005017582	0	35	-1.0	-45.32	313.08	1.51	-43.81
C[N@H+]1CC=C(CNC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005017583	0	36	0.0	-70.30	308.66	0.90	-69.40
C[N@@H+]1CC=C(CNC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005017583	1	36	0.0	-70.37	308.65	0.90	-69.47
CCCN(C(=O)CSC1=NNC(=O)[N-]1)C1CC1	REAL250005017584	0	32	-1.0	-43.16	279.74	2.11	-41.05
COC(=O)[C@H](CO)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017585	0	29	-1.0	-45.13	278.81	-4.47	-49.60
CC1=NN=C(CNC(=O)CSC2=NNC(=O)[N-]2)N1C	REAL250005017586	0	31	-1.0	-49.53	289.34	-0.29	-49.82
CN1CC(NC(=O)CSC2=NNC(=O)[N-]2)C(=O)N1	REAL250005017587	0	29	-1.0	-51.67	270.91	-4.94	-56.61
O=C(CSC1=NNC(=O)[N-]1)[N-]OC1CCCC1	REAL250005017588	0	29	-2.0	-96.35	269.31	0.40	-95.95
COCC(C#N)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017589	0	27	-1.0	-47.95	266.54	-2.55	-50.50
CCOCCN(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017590	0	32	-1.0	-43.15	285.36	0.14	-43.01
CC(C)C1CCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005017591	0	32	-1.0	-45.88	276.94	1.64	-44.24
CC(C)C1CN(C(=O)CSC2=NNC(=O)[N-]2)CCO1	REAL250005017592	0	36	-1.0	-42.58	302.20	0.72	-41.86
CC1=C(CCNC(=O)CSC2=NNC(=O)[N-]2)SC=C1	REAL250005017593	0	32	-1.0	-44.49	304.22	1.27	-43.22
C=CCNC(=O)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017594	0	30	-1.0	-45.38	285.81	-3.11	-48.49
CC1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC12CCC2	REAL250005017595	0	39	-1.0	-43.41	309.47	3.07	-40.34
NC1=CC=NC(CNC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005017596	0	29	-1.0	-46.60	279.10	-3.18	-49.78
NC(=O)CCCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017597	0	32	-1.0	-51.50	294.71	-3.78	-55.28
CC1(CNC(=O)CSC2=NNC(=O)[N-]2)CCCCCC1	REAL250005017598	0	41	-1.0	-42.36	313.51	2.04	-40.32
CCC(CSC)N(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017599	0	35	-1.0	-47.08	312.91	2.95	-44.13
O=C(CSC1=NNC(=O)[N-]1)N1CCC=C(F)C1	REAL250005017600	0	27	-1.0	-42.84	250.39	1.01	-41.83
COC1=CC=CC(NC(=O)CSC2=NNC(=O)[N-]2)=C1O	REAL250005017601	0	31	-1.0	-44.91	287.42	-2.02	-46.93
O=C(CSC1=NNC(=O)[N-]1)NC1CCCOCC1	REAL250005017602	0	33	-1.0	-46.28	280.91	-1.18	-47.46
CCC1CCC(C)N1C(=O)CSC1=NNC(=O)[N-]1	REAL250005017603	0	35	-1.0	-43.91	288.50	2.12	-41.79
CC(C)C1CCCCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005017604	0	41	-1.0	-42.46	315.90	3.76	-38.70
COC1CCCC1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017605	0	36	-1.0	-43.40	312.02	-0.45	-43.85
CC1(NC(=O)CSC2=NNC(=O)[N-]2)CCCOC1	REAL250005017606	0	33	-1.0	-44.76	278.15	-1.17	-45.93
CC(C(N)=O)N(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017607	0	29	-1.0	-47.86	262.94	-3.24	-51.10
CC(NC(=O)CSC1=NNC(=O)[N-]1)C1CCCCO1	REAL250005017608	0	36	-1.0	-42.74	304.79	-0.27	-43.01
CC1CC(CNC(=O)CSC2=NNC(=O)[N-]2)CCO1	REAL250005017609	0	36	-1.0	-44.07	308.33	-0.39	-44.46
CCCC1=CN=C(NC(=O)CSC2=NNC(=O)[N-]2)S1	REAL250005017610	0	31	-1.0	-47.01	299.28	1.67	-45.34
CC(C)(CCCO)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017611	0	38	-1.0	-44.46	318.56	-2.02	-46.48
O=C(CSC1=NNC(=O)[N-]1)NC1(CO)CCCCC1	REAL250005017612	0	36	-1.0	-43.68	296.21	-1.74	-45.42
O=C(CSC1=NNC(=O)[N-]1)NC1(CO)CCOCC1	REAL250005017613	0	34	-1.0	-43.57	287.92	-4.23	-47.80
CCCC(C)(CO)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017614	0	35	-1.0	-43.55	293.78	-2.80	-46.35
O=C(CSC1=NNC(=O)[N-]1)NC1=CN=C2CCCC2=C1	REAL250005017615	0	32	-1.0	-45.10	288.54	0.83	-44.27
CC(O)C1CCCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005017616	0	36	-1.0	-45.89	292.80	0.38	-45.51
CC1=CC=CC(F)=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017617	0	29	-1.0	-46.34	278.11	1.78	-44.56
CCCCN(CCCO)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017618	0	38	-1.0	-46.26	328.01	-0.13	-46.39
O=C(CCCNC(=O)CSC1=NNC(=O)[N-]1)NC1CC1	REAL250005017619	0	36	-1.0	-48.39	326.75	-1.36	-49.75
CC(C)(C)C(CCO)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017620	0	38	-1.0	-43.75	312.67	-1.97	-45.72
NC(=O)OCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017621	0	27	-1.0	-46.94	264.05	-6.11	-53.05
O=C(CNC(=O)CSC1=NNC(=O)[N-]1)NCC1CC1	REAL250005017622	0	33	-1.0	-45.28	304.55	-2.11	-47.39
CCC1=CN=CC=C1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017623	0	34	-1.0	-43.52	305.32	0.51	-43.01
N#CC1CSCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005017624	0	28	-1.0	-43.35	269.59	1.05	-42.30
CC1C(C)N(C(=O)CSC2=NNC(=O)[N-]2)CCN1C	REAL250005017625	0	37	-1.0	-42.37	295.98	-0.48	-42.85
CC1C(C)[N@H+](C)CCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005017625	1	38	0.0	-69.54	293.73	2.00	-67.54
CC1C(C)[N@@H+](C)CCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005017625	1	38	0.0	-67.94	299.88	2.03	-65.91
C[C@@H]1CN(C(=O)CSC2=NNC(=O)[N-]2)C[C@H](C)O1	REAL250005017626	0	33	-1.0	-42.36	285.24	0.11	-42.25
O=C(CSC1=NNC(=O)[N-]1)NC1CC12CCCCC2	REAL250005017627	0	36	-1.0	-42.61	305.20	1.98	-40.63
CN(CCC1=CN=CC=N1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017628	0	33	-1.0	-46.42	302.24	0.12	-46.30
O=C(CSC1=NNC(=O)[N-]1)N1CCC(F)(F)C1	REAL250005017629	0	26	-1.0	-44.22	250.28	0.44	-43.78
O=C(CSC1=NNC(=O)[N-]1)NC1=CC=C(C2CC2)C=C1	REAL250005017630	0	33	-1.0	-44.02	297.07	2.84	-41.18
O=C(CSC1=NNC(=O)[N-]1)N1CC2CCC1CC2	REAL250005017631	0	33	-1.0	-43.87	276.22	2.09	-41.78
O=C(CSC1=NNC(=O)[N-]1)NCCC1=CN=CC=N1	REAL250005017632	0	30	-1.0	-48.48	284.41	-2.02	-50.50
CC1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1O	REAL250005017633	0	33	-1.0	-43.40	282.53	-1.64	-45.04
CC1=CN=C(C(C)NC(=O)CSC2=NNC(=O)[N-]2)O1	REAL250005017634	0	31	-1.0	-44.28	291.49	-2.71	-46.99
O=C(CSC1=NNC(=O)[N-]1)NC(CO)C1CCOC1	REAL250005017635	0	34	-1.0	-44.34	299.77	-4.41	-48.75
CCC1=NN(C)C=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017636	0	32	-1.0	-44.54	292.30	-0.16	-44.70
C=CCC(CO)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017637	0	33	-1.0	-43.99	294.11	-2.18	-46.17
CCC(CSC)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017638	0	32	-1.0	-45.15	292.84	0.56	-44.59
C[NH+](C)CCOCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017639	0	38	0.0	-65.51	326.37	-0.63	-66.14
CN(CC1=NOC=N1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017640	0	27	-1.0	-49.47	261.63	-2.21	-51.68
CC1=CN=CC(CNC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005017641	0	31	-1.0	-44.22	290.24	-0.29	-44.51
CC(C#N)CN(C(=O)CSC1=NNC(=O)[N-]1)C1CC1	REAL250005017642	0	33	-1.0	-44.27	293.67	2.31	-41.96
CC[N@@H+]1CC(C)N(C(=O)CSC2=NNC(=O)[N-]2)CC1C	REAL250005017643	0	41	0.0	-66.94	316.94	2.95	-63.99
CC[N@H+]1CC(C)N(C(=O)CSC2=NNC(=O)[N-]2)CC1C	REAL250005017643	1	41	0.0	-65.11	321.33	2.76	-62.35
CCN1CC(C)N(C(=O)CSC2=NNC(=O)[N-]2)CC1C	REAL250005017643	1	40	-1.0	-41.93	317.19	0.42	-41.51
N#CC1=CC=C([O-])C(NC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005017644	0	27	-2.0	-82.62	275.49	-0.83	-83.45
N#CC1=CC=C(O)C(NC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005017644	1	28	-1.0	-47.88	278.22	-1.59	-49.47
COC1=CC=C(O)C(NC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005017645	0	31	-1.0	-47.05	286.86	-2.72	-49.77
CC1=CC=CC(NC(=O)CSC2=NNC(=O)[N-]2)=C1O	REAL250005017646	0	30	-1.0	-44.06	278.27	-1.26	-45.32
CN(CC(C)(CO)CO)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017647	0	36	-1.0	-45.06	298.63	-4.47	-49.53
C=CCN(CCO)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017648	0	30	-1.0	-44.30	274.19	-1.76	-46.06
CCC1=CC=C(O)C(NC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005017649	0	33	-1.0	-44.26	300.27	-0.57	-44.83
CN1C=C(C(CO)NC(=O)CSC2=NNC(=O)[N-]2)C=N1	REAL250005017650	0	33	-1.0	-47.29	305.28	-3.86	-51.15
O=C(CSC1=NNC(=O)[N-]1)NCC12CCC(CC1)C2	REAL250005017651	0	36	-1.0	-42.26	302.49	1.52	-40.74
CC1=NNC(C(=O)NNC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005017652	0	30	-1.0	-44.64	290.51	-3.34	-47.98
CC1=CC(C(=O)[N-]NC(=O)CSC2=NNC(=O)[N-]2)=NN1	REAL250005017652	1	29	-2.0	-99.86	289.60	-4.17	-104.03
C[NH+](C)C1CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017653	0	32	0.0	-72.20	280.80	0.71	-71.49
CN(C)C1CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017653	1	31	-1.0	-43.45	278.35	-1.71	-45.16
COC(=O)[C@@H](O)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017654	0	29	-1.0	-46.29	280.39	-3.80	-50.09
O=C(CSC1=NNC(=O)[N-]1)N1CCOCC1C1CC1	REAL250005017655	0	34	-1.0	-42.44	282.13	0.28	-42.16
CC1=CC(NC(=O)CSC2=NNC(=O)[N-]2)=CNC1=O	REAL250005017656	0	29	-1.0	-50.05	275.78	-1.68	-51.73
CCC1=NN=C(C(C)NC(=O)CSC2=NNC(=O)[N-]2)N1	REAL250005017657	0	34	-1.0	-47.67	311.00	-0.42	-48.09
CCC1=NC(C(C)NC(=O)CSC2=NNC(=O)[N-]2)=NN1	REAL250005017657	1	34	-1.0	-46.48	312.15	-0.92	-47.40
CC1=C(CNC(=O)CSC2=NNC(=O)[N-]2)C=NN1C	REAL250005017658	0	32	-1.0	-46.07	295.45	-0.93	-47.00
CN(C(=O)CSC1=NNC(=O)[N-]1)C1CCSC1	REAL250005017659	0	30	-1.0	-43.76	271.90	1.52	-42.24
COC1=CC=NC(NC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005017660	0	29	-1.0	-47.74	273.87	-0.28	-48.02
CN(CC1CCOCC1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017661	0	36	-1.0	-45.30	300.72	0.76	-44.54
O=C(CSC1=NNC(=O)[N-]1)N(CCCCO)C1CC1	REAL250005017662	0	36	-1.0	-44.88	312.23	-0.45	-45.33
O=C(CSC1=NNC(=O)[N-]1)NCCC1=NOC=C1	REAL250005017663	0	28	-1.0	-49.06	270.41	-1.08	-50.14
O=C(CSC1=NNC(=O)[N-]1)NNC1=CC=CC=N1	REAL250005017664	0	27	-1.0	-44.14	262.06	-0.35	-44.49
CC1=CC(CNC(=O)CSC2=NNC(=O)[N-]2)=NC=N1	REAL250005017665	0	30	-1.0	-45.04	285.41	-0.57	-45.61
COC1(C)CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017666	0	30	-1.0	-43.47	272.07	-0.95	-44.42
O=C(CSC1=NNC(=O)[N-]1)N[C@H](CO)C1=CC=CC=C1	REAL250005017667	0	33	-1.0	-43.85	300.26	-1.49	-45.34
O=C(CSC1=NNC(=O)[N-]1)NC1CNC(=O)C1	REAL250005017668	0	27	-1.0	-48.93	255.09	-4.33	-53.26
CCC(C)(CCO)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017669	0	35	-1.0	-44.27	290.18	-2.81	-47.08
O=C(CSC1=NNC(=O)[N-]1)NN1CCCNC1=O	REAL250005017670	0	29	-1.0	-53.91	268.59	-2.75	-56.66
O=C(CSC1=NNC(=O)[N-]1)N1CCC2=CC=NC=C21	REAL250005017671	0	29	-1.0	-46.87	263.34	0.96	-45.91
CCCC1=CSC(NC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005017672	0	31	-1.0	-41.92	296.78	1.04	-40.88
CCCC1=CSC([N-]C(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005017672	1	30	-2.0	-88.38	293.48	-0.09	-88.47
CCC(NC(=O)CSC1=NNC(=O)[N-]1)C1CCCO1	REAL250005017673	0	36	-1.0	-43.74	304.04	-0.25	-43.99
CC1CC(NC(=O)CSC2=NNC(=O)[N-]2)=NO1	REAL250005017674	0	27	-1.0	-51.35	255.91	-0.57	-51.92
CC(NC(=O)CSC1=NNC(=O)[N-]1)C1=CC=CN1	REAL250005017675	0	30	-1.0	-43.80	277.06	-0.57	-44.37
O=C(CSC1=NNC(=O)[N-]1)NC1CCC(F)(F)CC1	REAL250005017676	0	32	-1.0	-43.68	287.40	0.65	-43.03
CC1CC(NC(=O)CSC2=NNC(=O)[N-]2)CC(C)O1	REAL250005017677	0	36	-1.0	-43.27	302.65	-0.60	-43.87
CC1=CC=C(O)C(NC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005017678	0	30	-1.0	-44.24	279.61	-1.33	-45.57
O=C(CSC1=NNC(=O)[N-]1)N1CCC[C@@H]1CO	REAL250005017679	0	30	-1.0	-47.12	263.48	-0.75	-47.87
O=C(CSC1=NNC(=O)[N-]1)NC1(CO)CCCC1	REAL250005017680	0	33	-1.0	-44.03	283.50	-2.88	-46.91
O=C(CSC1=NNC(=O)[N-]1)NC1=CC(F)=CC=C1O	REAL250005017681	0	27	-1.0	-45.42	263.79	-1.94	-47.36
O=C(CSC1=NNC(=O)[N-]1)NN1CCCCC1	REAL250005017682	0	31	-1.0	-44.08	272.68	-0.22	-44.30
O=C(CSC1=NNC(=O)[N-]1)N1CCC[C@H]1CO	REAL250005017683	0	30	-1.0	-47.10	263.46	-0.75	-47.85
CCC(C)(CO)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017684	0	32	-1.0	-43.64	272.29	-3.57	-47.21
O=C(CSC1=NNC(=O)[N-]1)N1CCC(CO)C1	REAL250005017685	0	30	-1.0	-46.90	270.14	-2.46	-49.36
O=C(CSC1=NNC(=O)[N-]1)N1CCCC1CCCO	REAL250005017686	0	36	-1.0	-45.74	308.72	-0.93	-46.67
CC(C)CC(CO)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017687	0	35	-1.0	-43.42	304.11	-2.30	-45.72
CC1=CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005017688	0	30	-1.0	-42.95	264.63	1.60	-41.35
CCC1CN(C(=O)CSC2=NNC(=O)[N-]2)CC1O	REAL250005017689	0	33	-1.0	-44.41	290.56	-1.78	-46.19
O=C(CSC1=NNC(=O)[N-]1)NC1=C(C2CC2)N=CS1	REAL250005017690	0	29	-1.0	-43.13	283.44	0.28	-42.85
O=C(CSC1=NNC(=O)[N-]1)N1CCOCC12CCCC2	REAL250005017691	0	37	-1.0	-41.97	294.57	0.89	-41.08
CCCC1C(=O)NCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005017692	0	36	-1.0	-45.51	298.59	-1.06	-46.57
COCC(O)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017693	0	33	-1.0	-47.94	300.97	-4.62	-52.56
CC(C)(C)C1=CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005017694	0	39	-1.0	-42.79	318.28	3.22	-39.57
CC(C)CSCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017695	0	35	-1.0	-44.03	320.54	1.32	-42.71
C=CCCOCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017696	0	33	-1.0	-44.00	303.80	-0.74	-44.74
CC1(C)CCC(CNC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005017697	0	41	-1.0	-42.51	330.01	2.14	-40.37
CC(CO)CCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017698	0	35	-1.0	-45.03	306.79	-2.63	-47.66
CC(NC(=O)CSC1=NNC(=O)[N-]1)C1CCC1	REAL250005017699	0	32	-1.0	-43.24	282.65	0.70	-42.54
COC1(CNC(=O)CSC2=NNC(=O)[N-]2)CCOC1	REAL250005017700	0	34	-1.0	-43.42	296.00	-3.20	-46.62
O=C(CSC1=NNC(=O)[N-]1)NCCC1=CC=CO1	REAL250005017701	0	29	-1.0	-46.12	276.20	-0.27	-46.39
CCN(CC1CC1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017702	0	32	-1.0	-43.82	282.31	2.41	-41.41
CC(CN(C)C(=O)CSC1=NNC(=O)[N-]1)C1=N[N-]N=N1	REAL250005017703	0	32	-2.0	-89.49	293.23	-1.31	-90.80
CC(CN(C)C(=O)CSC1=NNC(=O)[N-]1)C1=NN=N[N-]1	REAL250005017703	1	32	-2.0	-89.48	293.29	-1.29	-90.77
C[N@@H+]1CCC(O)(CNC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017704	0	36	0.0	-68.40	306.10	-2.73	-71.13
C[N@H+]1CCC(O)(CNC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017704	1	36	0.0	-68.03	306.84	-2.82	-70.85
CCC(CC#N)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017705	0	29	-1.0	-51.69	268.98	-0.17	-51.86
CN1C=CC(CCNC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005017706	0	32	-1.0	-49.88	298.26	-0.68	-50.56
CN(C[C@H]1CCCO1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017707	0	33	-1.0	-43.73	287.51	0.36	-43.37
CC1(C)CN(C(=O)CSC2=NNC(=O)[N-]2)CC(C)(C)C1	REAL250005017708	0	41	-1.0	-42.93	326.94	3.07	-39.86
CCC(CC(F)(F)F)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017709	0	31	-1.0	-46.17	285.07	0.91	-45.26
CC1=CC(C)=C(NC(=O)CSC2=NNC(=O)[N-]2)C=C1O	REAL250005017710	0	33	-1.0	-46.86	296.74	-0.54	-47.40
O=C(CSC1=NNC(=O)[N-]1)NC1=NN=C(C2CCC2)N1	REAL250005017711	0	32	-1.0	-43.30	289.58	2.77	-40.53
O=C(CSC1=NNC(=O)[N-]1)NC1=NC(C2CCC2)=NN1	REAL250005017711	1	32	-1.0	-42.64	291.95	2.21	-40.43
O=C(CSC1=NNC(=O)[N-]1)NC1=NNC(C2CCC2)=N1	REAL250005017711	1	32	-1.0	-47.95	292.10	2.24	-45.71
CCN(CCC1CC1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017712	0	35	-1.0	-43.49	305.22	3.22	-40.27
CC(C)[C@H](C#N)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017713	0	29	-1.0	-46.63	269.23	-0.50	-47.13
O=C(CSC1=NNC(=O)[N-]1)NC1=CN=CN=C1	REAL250005017714	0	24	-1.0	-44.85	237.60	-1.24	-46.09
CCC1(CNC(=O)CSC2=NNC(=O)[N-]2)CCCCC1	REAL250005017715	0	41	-1.0	-42.24	320.53	2.15	-40.09
COCCC1CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017716	0	36	-1.0	-44.66	312.86	0.64	-44.02
O=C(CSC1=NNC(=O)[N-]1)NC1CC2=CC=CC=C2C1	REAL250005017717	0	33	-1.0	-44.31	296.89	2.14	-42.17
CC1(CO)CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005017718	0	36	-1.0	-44.01	295.32	-1.27	-45.28
O=C(CSC1=NNC(=O)[N-]1)NC1(C2CC2)CCOCC1	REAL250005017719	0	37	-1.0	-43.27	301.66	0.35	-42.92
CC1(C)CC(NC(=O)CSC2=NNC(=O)[N-]2)CCO1	REAL250005017720	0	36	-1.0	-43.22	301.99	-0.71	-43.93
O=C(CSC1=NNC(=O)[N-]1)NC1CCOC(C2CC2)C1	REAL250005017721	0	37	-1.0	-43.13	317.86	0.64	-42.49
CC(C)[N@@H+]1CCCC(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017722	0	41	0.0	-66.56	325.39	2.06	-64.50
CC(C)[N@H+]1CCCC(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017722	1	41	0.0	-66.61	325.39	2.07	-64.54
O=C(CSC1=NNC(=O)[N-]1)N1CCC2=C(F)C=CC=C21	REAL250005017723	0	30	-1.0	-41.76	274.80	2.81	-38.95
CN1N=CC=C1CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017724	0	32	-1.0	-48.31	295.71	-0.83	-49.14
CC(CC(F)(F)F)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017725	0	28	-1.0	-46.18	271.22	0.28	-45.90
COC(=O)C(C)(O)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017726	0	32	-1.0	-46.32	297.83	-3.39	-49.71
C=CCC(CO)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017727	0	30	-1.0	-43.66	278.78	-3.18	-46.84
O=C(CSC1=NNC(=O)[N-]1)NCC(F)(F)CO	REAL250005017728	0	26	-1.0	-45.30	258.15	-4.44	-49.74
CN(CC1(O)CCC1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017729	0	33	-1.0	-43.47	283.11	-0.90	-44.37
CC1=CC=C(NC(=O)CSC2=NNC(=O)[N-]2)C(=O)N1	REAL250005017730	0	29	-1.0	-56.73	275.12	-0.63	-57.36
CNC(=O)C1CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017731	0	30	-1.0	-49.45	280.79	-2.31	-51.76
CC(CNC(=O)CSC1=NNC(=O)[N-]1)C1=CC=CC=C1	REAL250005017732	0	35	-1.0	-44.16	311.04	2.20	-41.96
CC1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1(C)C	REAL250005017733	0	38	-1.0	-43.10	301.67	2.72	-40.38
CC1CCC(NC(=O)CSC2=NNC(=O)[N-]2)CC1C	REAL250005017734	0	38	-1.0	-43.29	307.28	1.39	-41.90
C[NH+]1CCC(C)(NC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005017735	0	38	0.0	-67.74	305.08	1.22	-66.52
CC1(CO)CCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005017736	0	33	-1.0	-46.78	279.52	-0.14	-46.92
COC1CC(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017737	0	30	-1.0	-46.04	274.29	-1.75	-47.79
CCCC1CCCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005017738	0	38	-1.0	-42.94	306.29	3.04	-39.90
CC1(C)OCC(NC(=O)CSC2=NNC(=O)[N-]2)CO1	REAL250005017739	0	34	-1.0	-45.68	293.60	-1.91	-47.59
O=C(CSC1=NNC(=O)[N-]1)NCCC1=CCCCCC1	REAL250005017740	0	39	-1.0	-43.14	326.98	2.37	-40.77
O=C(CSC1=NNC(=O)[N-]1)NC1(CO)CCOC1	REAL250005017741	0	31	-1.0	-44.52	274.26	-5.44	-49.96
CCN(CC(F)F)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017742	0	28	-1.0	-46.49	261.15	1.10	-45.39
CCN1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1=O	REAL250005017743	0	33	-1.0	-46.80	290.57	0.06	-46.74
CC(CNC(=O)CSC1=NNC(=O)[N-]1)C1=NC=CS1	REAL250005017744	0	31	-1.0	-46.31	299.06	-0.57	-46.88
C[C@H](NC(=O)CSC1=NNC(=O)[N-]1)C1CCCCCC1	REAL250005017745	0	41	-1.0	-42.86	324.76	2.53	-40.33
C[C@@H](NC(=O)CSC1=NNC(=O)[N-]1)C1CCCCCC1	REAL250005017746	0	41	-1.0	-42.70	323.67	2.48	-40.22
CC(C)(CC(N)=O)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017747	0	32	-1.0	-50.13	276.23	-4.11	-54.24
CC(NC(=O)CSC1=NNC(=O)[N-]1)C(=O)N(C)C	REAL250005017748	0	32	-1.0	-45.35	287.17	-1.97	-47.32
CC1(CCNC(=O)CSC2=NNC(=O)[N-]2)OCCO1	REAL250005017749	0	34	-1.0	-45.56	302.51	-1.74	-47.30
CN1C=NN=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017750	0	25	-1.0	-55.23	245.40	2.43	-52.80
CC(NC(=O)CSC1=NNC(=O)[N-]1)C1=CN=CC(F)=C1	REAL250005017751	0	31	-1.0	-43.81	292.81	-0.04	-43.85
COCCC(C)(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017752	0	35	-1.0	-43.42	295.76	-1.28	-44.70
O=C(CSC1=NNC(=O)[N-]1)N1CCOCC2(CCC2)C1	REAL250005017753	0	37	-1.0	-45.48	298.29	1.23	-44.25
CON(CC1=CC=CC=C1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017754	0	33	-1.0	-43.26	301.85	2.69	-40.57
CC(C)(C)[C@@H](CO)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017755	0	35	-1.0	-43.10	293.13	-2.18	-45.28
CN(C)C1=CC=CC(NC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005017756	0	33	-1.0	-49.36	298.39	2.01	-47.35
CON(C(=O)CSC1=NNC(=O)[N-]1)C1CCCC1	REAL250005017757	0	33	-1.0	-41.89	279.35	1.46	-40.43
O=C(CSC1=NNC(=O)[N-]1)N1CC(F)(F)C1	REAL250005017758	0	23	-1.0	-43.96	235.10	-0.39	-44.35
O=C(CSC1=NNC(=O)[N-]1)NNC1=CC=[NH+]C=C1	REAL250005017759	0	28	0.0	-64.98	263.09	-0.96	-65.94
O=C(CSC1=NNC(=O)[N-]1)N1CC2(C1)CCOCC2	REAL250005017760	0	34	-1.0	-44.94	294.85	0.19	-44.75
O=C(CSC1=NNC(=O)[N-]1)NNC1=CC=NC(F)=C1	REAL250005017761	0	27	-1.0	-44.61	266.15	-1.49	-46.10
C[NH+](C)CC1CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017762	0	38	0.0	-69.95	315.32	2.15	-67.80
CC(C)(C#N)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017763	0	29	-1.0	-46.70	270.71	-0.34	-47.04
COCC(CNC(=O)CSC1=NNC(=O)[N-]1)OC	REAL250005017764	0	33	-1.0	-43.93	298.26	-2.87	-46.80
CC(NC(=O)CSC1=NNC(=O)[N-]1)C1=CC[N@H+](C)CC1	REAL250005017765	0	39	0.0	-71.09	325.17	1.69	-69.40
CC(NC(=O)CSC1=NNC(=O)[N-]1)C1=CC[N@@H+](C)CC1	REAL250005017765	1	39	0.0	-71.07	325.19	1.69	-69.38
O=C(CSC1=NNC(=O)[N-]1)[N-]OCC(F)F	REAL250005017766	0	22	-2.0	-96.16	237.37	-1.35	-97.51
COCCC(C)(C)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017767	0	38	-1.0	-44.22	319.32	-0.38	-44.60
CC1OCCC1(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017768	0	33	-1.0	-42.90	280.59	-1.28	-44.18
CC1=NN=C(CNC(=O)CSC2=NNC(=O)[N-]2)S1	REAL250005017769	0	27	-1.0	-46.52	275.14	-2.35	-48.87
O=C(CSC1=NNC(=O)[N-]1)NC1CCC(CO)CC1	REAL250005017770	0	36	-1.0	-45.77	307.81	-2.17	-47.94
N#CCC1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005017771	0	33	-1.0	-48.72	291.82	2.03	-46.69
O=C(CSC1=NNC(=O)[N-]1)NC1=NC=CC=C1O	REAL250005017772	0	26	-1.0	-48.78	254.00	-2.31	-51.09
CC1(NC(=O)CSC2=NNC(=O)[N-]2)CCOC1C1CC1	REAL250005017773	0	37	-1.0	-42.54	312.01	0.38	-42.16
CC(CO)(CO)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017774	0	30	-1.0	-45.06	267.55	-7.24	-52.30
COC1=CC(O)=CC(NC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005017775	0	31	-1.0	-47.26	288.64	-2.83	-50.09
C=CCSCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017776	0	30	-1.0	-44.50	293.05	0.50	-44.00
CC1=NN=C(NC(=O)CSC2=NNC(=O)[N-]2)N1C	REAL250005017777	0	28	-1.0	-55.57	266.29	2.26	-53.31
O=C(CSC1=NNC(=O)[N-]1)NC1CCCCNC1=O	REAL250005017778	0	33	-1.0	-49.95	288.21	-2.63	-52.58
O=C(CSC1=NNC(=O)[N-]1)NC1=CC=CC2=C1OCO2	REAL250005017779	0	29	-1.0	-43.93	273.34	-0.60	-44.53
O=C(CSC1=NNC(=O)[N-]1)N1CCOCC2(CC2)C1	REAL250005017780	0	34	-1.0	-45.53	289.45	0.79	-44.74
CC1=NN(C)C=C1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017781	0	32	-1.0	-46.41	298.08	-0.79	-47.20
O=C(CSC1=NNC(=O)[N-]1)NCC1(CO)CCC1	REAL250005017782	0	33	-1.0	-45.15	290.72	-2.83	-47.98
O=C(CSC1=NNC(=O)[N-]1)NC12CCC(CC1)C2	REAL250005017783	0	33	-1.0	-44.08	278.93	0.70	-43.38
CC(CS(C)=O)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017784	0	30	-1.0	-56.30	288.51	-2.69	-58.99
CN1C=NC=C1CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017785	0	32	-1.0	-49.44	295.22	0.73	-48.71
O=C(CSC1=NNC(=O)[N-]1)NC(CO)CC(F)F	REAL250005017786	0	29	-1.0	-45.26	276.12	-3.11	-48.37
O=C(CSC1=NNC(=O)[N-]1)NCCC1CC(O)C1	REAL250005017787	0	33	-1.0	-44.91	295.17	-2.74	-47.65
O=C(CSC1=NNC(=O)[N-]1)N1CCC(CO)C(O)C1	REAL250005017788	0	34	-1.0	-45.63	292.30	-4.80	-50.43
CC(=O)OCC(CO)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017789	0	32	-1.0	-46.47	298.46	-2.66	-49.13
CCCN1C=CC(CNC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005017790	0	36	-1.0	-44.52	324.61	2.17	-42.35
C[C@@H](NC(=O)CSC1=NNC(=O)[N-]1)C1=CC=CC(O)=C1	REAL250005017791	0	33	-1.0	-45.01	302.45	-1.18	-46.19
O=C(CSC1=NNC(=O)[N-]1)NC[C@@H](O)C(F)(F)F	REAL250005017792	0	26	-1.0	-44.36	263.92	-4.31	-48.67
CCC1=CC(O)=CC=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017793	0	33	-1.0	-44.63	296.90	-0.51	-45.14
CC(C)C1(O)CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017794	0	33	-1.0	-44.36	293.20	-1.83	-46.19
CC(C)=CCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017795	0	32	-1.0	-43.31	287.74	0.61	-42.70
CCOC(=O)CC(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017796	0	34	-1.0	-49.94	310.72	0.64	-49.30
CC1CCN(C(=O)CSC2=NNC(=O)[N-]2)CCS1	REAL250005017797	0	33	-1.0	-45.31	289.47	2.37	-42.94
CCC(C)(C)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017798	0	34	-1.0	-42.50	285.64	0.55	-41.95
CC1CCSCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005017799	0	33	-1.0	-46.05	280.70	2.29	-43.76
CC1=CC=C(CNC(=O)CSC2=NNC(=O)[N-]2)C(=O)N1	REAL250005017800	0	32	-1.0	-53.14	299.05	-1.66	-54.80
CCN1C=CC(CN(C)C(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005017801	0	36	-1.0	-45.21	321.21	3.58	-41.63
C[NH+](C)C1CCCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005017802	0	41	0.0	-66.69	316.92	2.84	-63.85
CC1C2=NN=CN2CCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005017803	0	32	-1.0	-50.45	285.11	2.26	-48.19
CC(C)[C@H](NC(=O)CSC1=NNC(=O)[N-]1)C(C)(C)O	REAL250005017804	0	38	-1.0	-45.53	305.72	-1.15	-46.68
CC1=CC=CN=C1NNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017805	0	30	-1.0	-44.19	279.94	0.37	-43.82
C[C@@H](NC(=O)CSC1=NNC(=O)[N-]1)C1CCC1	REAL250005017806	0	32	-1.0	-43.31	281.62	0.62	-42.69
O=C(CSC1=NNC(=O)[N-]1)NC1CC(F)(F)C1	REAL250005017807	0	26	-1.0	-44.28	254.16	-0.56	-44.84
C[C@H](NC(=O)CSC1=NNC(=O)[N-]1)C1CCC1	REAL250005017808	0	32	-1.0	-43.27	282.70	0.70	-42.57
CC1(C)CCCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017809	0	35	-1.0	-43.22	288.07	2.38	-40.84
CNC(=O)C(NC(=O)CSC1=NNC(=O)[N-]1)C(C)C	REAL250005017810	0	35	-1.0	-45.12	303.73	-2.27	-47.39
CCC(O)(CC)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017811	0	38	-1.0	-45.26	316.15	-1.89	-47.15
N#CC1(F)CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017812	0	27	-1.0	-45.54	263.23	0.49	-45.05
O=C(CSC1=NNC(=O)[N-]1)NCCOC(F)(F)F	REAL250005017813	0	26	-1.0	-43.84	265.98	-2.50	-46.34
CC1CCN(C(=O)CSC2=NNC(=O)[N-]2)C1CO	REAL250005017814	0	33	-1.0	-46.71	278.79	-0.26	-46.97
O=C(CSC1=NNC(=O)[N-]1)NCC1CCC=CO1	REAL250005017815	0	31	-1.0	-43.57	280.85	-0.76	-44.33
CN(CCCCO)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017816	0	32	-1.0	-45.76	286.55	-1.80	-47.56
CC(C)(C)C1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005017817	0	41	-1.0	-42.86	320.55	3.03	-39.83
CC1CN(C(=O)CSC2=NNC(=O)[N-]2)CC(CO)O1	REAL250005017818	0	34	-1.0	-45.01	296.66	-3.01	-48.02
CCN1CCCN(C(=O)CSC2=NNC(=O)[N-]2)CC1=O	REAL250005017819	0	36	-1.0	-53.31	306.75	0.98	-52.33
O=C(CSC1=NNC(=O)[N-]1)NCCOCC(F)F	REAL250005017820	0	29	-1.0	-48.99	282.50	-1.80	-50.79
CCOC(C)(C)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017821	0	35	-1.0	-43.49	300.67	-0.87	-44.36
CC1=C(NC(=O)CSC2=NNC(=O)[N-]2)SC=N1	REAL250005017822	0	25	-1.0	-43.20	252.28	-1.38	-44.58
CC1CC(O)CN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005017823	0	30	-1.0	-44.62	265.59	-2.46	-47.08
COC1=CC(NC(=O)CSC2=NNC(=O)[N-]2)=CC=C1F	REAL250005017824	0	30	-1.0	-44.79	283.59	0.11	-44.68
O=C(CSC1=NNC(=O)[N-]1)N1CC[NH+]2CCC1CC2	REAL250005017825	0	36	0.0	-72.26	283.21	1.72	-70.54
O=C(CSC1=NNC(=O)[N-]1)N1CCN2CCC1CC2	REAL250005017825	1	35	-1.0	-44.17	282.17	-0.06	-44.23
CCN(CCC[NH+](C)C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017826	0	40	0.0	-66.43	331.55	2.98	-63.45
O=C(CSC1=NNC(=O)[N-]1)[N-]C1=CN=NS1	REAL250005017827	0	20	-2.0	-79.04	224.65	-3.76	-82.80
O=C(CSC1=NNC(=O)[N-]1)NC1=CN=NS1	REAL250005017827	1	21	-1.0	-43.93	227.95	-2.66	-46.59
O=C(CSC1=NNC(=O)[N-]1)N1CC(O)(C2CC2)C1	REAL250005017828	0	31	-1.0	-44.26	284.01	-1.48	-45.74
CC(C)(O)C1CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017829	0	33	-1.0	-45.37	291.63	-1.66	-47.03
NC1=NN=C(CCNC(=O)CSC2=NNC(=O)[N-]2)O1	REAL250005017830	0	29	-1.0	-50.93	280.87	-8.06	-58.99
CN(C)C(=O)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017831	0	29	-1.0	-45.98	269.70	-2.62	-48.60
CCC1(C)CN(C(=O)CSC2=NNC(=O)[N-]2)CCO1	REAL250005017832	0	36	-1.0	-42.53	296.73	0.88	-41.65
COC1=CC=C(NC(=O)CSC2=NNC(=O)[N-]2)C(O)=C1	REAL250005017833	0	31	-1.0	-44.26	287.70	-2.72	-46.98
CC(C)(CC(F)(F)F)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017834	0	31	-1.0	-44.39	278.25	0.50	-43.89
CC(C)(O)C(=O)NNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017835	0	30	-1.0	-43.60	281.85	-5.29	-48.89
CN1CCC(NC(=O)CSC2=NNC(=O)[N-]2)CC1=O	REAL250005017836	0	33	-1.0	-51.09	292.95	-1.43	-52.52
CCCN(CC(=O)OC)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017837	0	34	-1.0	-47.53	308.03	2.04	-45.49
CC1(C)CCCC(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017838	0	38	-1.0	-43.20	310.26	1.42	-41.78
CC(NC(=O)CSC1=NNC(=O)[N-]1)C1=NN(C)C=N1	REAL250005017839	0	31	-1.0	-48.48	291.70	-0.12	-48.60
CC(C)C1CCCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017840	0	38	-1.0	-43.15	307.83	2.75	-40.40
COC1=CC=C(NNC(=O)CSC2=NNC(=O)[N-]2)N=C1	REAL250005017841	0	31	-1.0	-44.41	291.67	-1.12	-45.53
CC1(C)CC(CNC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017842	0	35	-1.0	-42.77	302.56	1.00	-41.77
CC1CCCC(NC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005017843	0	38	-1.0	-43.48	308.46	1.55	-41.93
O=C(CSC1=NNC(=O)[N-]1)NC1=CSC(Cl)=C1	REAL250005017844	0	23	-1.0	-43.73	254.88	0.27	-43.46
CC1(C)CCCCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017845	0	38	-1.0	-43.51	295.29	2.79	-40.72
COCCCN(CCO)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017846	0	36	-1.0	-45.77	316.55	-2.48	-48.25
C[NH+](C)C1(CNC(=O)CSC2=NNC(=O)[N-]2)CCC1	REAL250005017847	0	38	0.0	-65.59	306.66	0.57	-65.02
O=C(CSC1=NNC(=O)[N-]1)N1C[C@@H](O)C[C@H]1CO	REAL250005017848	0	31	-1.0	-46.84	274.73	-4.14	-50.98
CC1CCCCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017849	0	35	-1.0	-43.67	288.15	2.64	-41.03
CC(C)C(C)(C)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017850	0	37	-1.0	-42.55	299.21	0.90	-41.65
O=C(CSC1=NNC(=O)[N-]1)N1CCC2=C(C1)SC=N2	REAL250005017851	0	29	-1.0	-44.48	275.56	0.40	-44.08
O=C(CSC1=NNC(=O)[N-]1)N1CCCC2(CCCC2)C1	REAL250005017852	0	39	-1.0	-43.77	311.75	3.39	-40.38
CC1(C)CN(C(=O)CSC2=NNC(=O)[N-]2)CCC1O	REAL250005017853	0	36	-1.0	-44.79	297.09	-0.81	-45.60
CC1CN(C)C(=O)CN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005017854	0	33	-1.0	-46.23	283.00	-0.32	-46.55
O=C(CSC1=NNC(=O)[N-]1)NC1=C(Cl)SC=C1	REAL250005017855	0	23	-1.0	-40.95	252.11	0.28	-40.67
O=C(CSC1=NNC(=O)[N-]1)N(CCO)C1CCC1	REAL250005017856	0	33	-1.0	-43.73	281.53	-1.36	-45.09
CNS(=O)(=O)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017857	0	30	-1.0	-53.36	292.14	-5.96	-59.32
CN(CC[N@H+](C)C1CC1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017858	0	38	0.0	-63.53	319.08	2.68	-60.85
CN(CC[N@@H+](C)C1CC1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017858	1	38	0.0	-62.73	319.08	2.69	-60.04
CC1=CC=CC(F)=C1NNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017859	0	31	-1.0	-44.09	289.97	1.29	-42.80
O=C(CSC1=NNC(=O)[N-]1)[N-]OCC1CCOC1	REAL250005017860	0	30	-2.0	-95.24	280.47	-1.50	-96.74
O=C(CSC1=NNC(=O)[N-]1)NCC1OCCCO1	REAL250005017861	0	31	-1.0	-44.26	279.75	-2.25	-46.51
CC(CNC(=O)CSC1=NNC(=O)[N-]1)C1=NN=CN1C	REAL250005017862	0	34	-1.0	-53.99	308.61	1.16	-52.83
COC1CN(C(=O)CSC2=NNC(=O)[N-]2)CCO1	REAL250005017863	0	31	-1.0	-43.63	275.55	-1.28	-44.91
O=C(CSC1=NNC(=O)[N-]1)NCC1(O)CCOCC1	REAL250005017864	0	34	-1.0	-44.76	293.55	-4.09	-48.85
O=C(CSC1=NNC(=O)[N-]1)N1CCCC1CO	REAL250005017865	0	30	-1.0	-47.12	263.54	-0.76	-47.88
COC(=O)C1=NNC=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017866	0	29	-1.0	-44.13	280.54	-2.04	-46.17
CC(C)N1CC(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017867	0	34	-1.0	-43.23	295.83	-2.82	-46.05
N#CCC1(O)CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017868	0	28	-1.0	-53.70	273.00	-2.81	-56.51
COC(=O)C1(CNC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005017869	0	32	-1.0	-45.48	301.73	0.00	-45.48
CC1=CC(NC(=O)CSC2=NNC(=O)[N-]2)=CC(C)=C1O	REAL250005017870	0	33	-1.0	-45.07	299.29	-0.62	-45.69
CN(C(=O)CSC1=NNC(=O)[N-]1)C1CCCNC1=O	REAL250005017871	0	33	-1.0	-50.52	287.72	-1.43	-51.95
CC1=NN=C(CCNC(=O)CSC2=NNC(=O)[N-]2)N1C	REAL250005017872	0	34	-1.0	-53.97	310.85	0.46	-53.51
CCC1(CO)CCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005017873	0	36	-1.0	-47.02	296.00	1.03	-45.99
O=C(CSC1=NNC(=O)[N-]1)NC1(C2=NNC=N2)CCC1	REAL250005017874	0	32	-1.0	-49.82	288.70	0.30	-49.52
O=C(CSC1=NNC(=O)[N-]1)NC1(C2=NN=CN2)CCC1	REAL250005017874	1	32	-1.0	-52.87	292.13	-0.04	-52.91
CC(C)C(CNC(=O)CSC1=NNC(=O)[N-]1)C(C)C	REAL250005017875	0	40	-1.0	-42.53	317.51	2.29	-40.24
CCOCCO[N-]C(=O)CSC1=NNC(=O)[N-]1	REAL250005017876	0	29	-2.0	-97.72	279.84	-1.40	-99.12
CC[C@H](NC(=O)CSC1=NNC(=O)[N-]1)C(F)(F)F	REAL250005017877	0	28	-1.0	-43.71	270.36	-0.07	-43.78
CN(CC1([NH+](C)C)CCC1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017878	0	41	0.0	-66.05	315.84	2.83	-63.22
CC1(C)CSCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005017879	0	33	-1.0	-41.67	281.45	1.94	-39.73
CCC1(CC)CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005017880	0	41	-1.0	-42.65	315.00	2.89	-39.76
COC(=O)N1CC(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017881	0	31	-1.0	-48.35	293.23	-2.44	-50.79
COC1=CC=CC=C1NNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017882	0	32	-1.0	-45.23	293.16	-0.25	-45.48
O=C(CSC1=NNC(=O)[N-]1)NNC1=CN=CC=N1	REAL250005017883	0	26	-1.0	-44.23	256.84	-2.19	-46.42
O=C(CSC1=NNC(=O)[N-]1)N1CCC(N2C=NC=N2)C1	REAL250005017884	0	32	-1.0	-46.41	290.52	2.15	-44.26
O=C(CSC1=NNC(=O)[N-]1)[N-]OCCC(F)(F)F	REAL250005017885	0	25	-2.0	-89.98	263.99	-0.47	-90.45
C#CC(NC(=O)CSC1=NNC(=O)[N-]1)C1CCCO1	REAL250005017886	0	32	-1.0	-44.53	293.03	-0.07	-44.60
CCC1CCN(C(=O)CSC2=NNC(=O)[N-]2)C1C	REAL250005017887	0	35	-1.0	-43.65	296.49	2.28	-41.37
CN1CCN(C(=O)CSC2=NNC(=O)[N-]2)C(C#N)C1	REAL250005017888	0	32	-1.0	-44.33	287.48	-0.94	-45.27
O=C(CSC1=NNC(=O)[N-]1)NC1CCN2C=CN=C2C1	REAL250005017889	0	33	-1.0	-51.07	295.03	0.46	-50.61
CC(C)C1(C)CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005017890	0	41	-1.0	-42.76	313.65	2.76	-40.00
CSCCCCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017891	0	35	-1.0	-44.35	323.27	1.40	-42.95
CC1C(=O)N(C)CCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005017892	0	33	-1.0	-46.64	282.49	-0.36	-47.00
CC1(C)C(O)CC1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017893	0	33	-1.0	-43.56	287.72	-2.79	-46.35
CCOC[C@H](C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017894	0	32	-1.0	-43.08	288.44	-1.18	-44.26
O=C(CSC1=NNC(=O)[N-]1)N1CCCC12CCOC2=O	REAL250005017895	0	33	-1.0	-50.49	287.93	1.35	-49.14
O=C(CSC1=NNC(=O)[N-]1)N[C@@H]1CCCC[C@H]1O	REAL250005017896	0	33	-1.0	-46.02	287.19	-2.75	-48.77
CC(C)(O)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017897	0	32	-1.0	-45.43	283.91	-3.42	-48.85
O=C(CSC1=NNC(=O)[N-]1)NCC1(CO)CCCC1	REAL250005017898	0	36	-1.0	-44.94	305.66	-1.94	-46.88
O=C(CSC1=NNC(=O)[N-]1)N1CCN2N=CN=C2C1	REAL250005017899	0	29	-1.0	-46.12	266.28	0.88	-45.24
CCN(C)C(=O)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017900	0	32	-1.0	-45.76	291.10	-1.59	-47.35
CC1=CN=CC=C1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017901	0	31	-1.0	-43.79	286.43	-0.41	-44.20
CN(C(=O)CSC1=NNC(=O)[N-]1)C1=NN(C)C=C1	REAL250005017902	0	29	-1.0	-46.78	267.68	1.17	-45.61
CCC1=NC(C)=C(NC(=O)CSC2=NNC(=O)[N-]2)S1	REAL250005017903	0	31	-1.0	-43.53	295.71	0.09	-43.44
C[NH+](C)[C@@H]1CCC[C@H]1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017904	0	38	0.0	-66.81	312.77	1.71	-65.10
CN1N=NN=C1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017905	0	27	-1.0	-47.76	264.10	-3.14	-50.90
O=C(CSC1=NNC(=O)[N-]1)N1CC2(C1)CCCC2	REAL250005017906	0	33	-1.0	-44.22	286.80	1.88	-42.34
O=C(CSC1=NNC(=O)[N-]1)[N-]OC1CCOCC1	REAL250005017907	0	30	-2.0	-95.16	278.06	-1.36	-96.52
CC1CCN(C(=O)CSC2=NNC(=O)[N-]2)C(C(N)=O)C1	REAL250005017908	0	36	-1.0	-51.75	303.79	-0.48	-52.23
CCC1C(C)CCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005017909	0	35	-1.0	-44.06	291.55	2.13	-41.93
O=C(CSC1=NNC(=O)[N-]1)N1CCCC2(CC2)C1	REAL250005017910	0	33	-1.0	-43.36	283.30	2.33	-41.03
C=CC(COC)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017911	0	30	-1.0	-43.53	276.18	-1.38	-44.91
CC(C)[C@@H](C#N)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017912	0	29	-1.0	-46.63	269.77	-0.52	-47.15
CC(NC(=O)CSC1=NNC(=O)[N-]1)C1=CC=CS1	REAL250005017913	0	29	-1.0	-42.44	283.09	0.76	-41.68
CN(C)C1=NOC(CNC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005017914	0	32	-1.0	-45.35	301.85	-1.29	-46.64
O=C(CSC1=NNC(=O)[N-]1)NC1=C2NC=CC2=CC=C1	REAL250005017915	0	30	-1.0	-46.17	279.25	0.77	-45.40
O=C(CSC1=NNC(=O)[N-]1)[N-]OC1CCCCC1	REAL250005017916	0	32	-2.0	-96.74	287.12	1.04	-95.70
CC(C)(O)CN(C(=O)CSC1=NNC(=O)[N-]1)C1CC1	REAL250005017917	0	36	-1.0	-45.00	300.36	0.11	-44.89
COC1=CC=CC(NC(=O)CSC2=NNC(=O)[N-]2)=C1F	REAL250005017918	0	30	-1.0	-44.88	283.09	0.16	-44.72
CC=CCC(CO)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017919	0	33	-1.0	-43.73	300.49	-2.32	-46.05
CN1CCC(NC(=O)CSC2=NNC(=O)[N-]2)C1=O	REAL250005017920	0	30	-1.0	-54.77	277.53	-2.07	-56.84
O=C(CSC1=NNC(=O)[N-]1)NC1CCCC1CCO	REAL250005017921	0	36	-1.0	-45.17	305.51	-1.66	-46.83
CC1CN(C(=O)CSC2=NNC(=O)[N-]2)CCC1O	REAL250005017922	0	33	-1.0	-45.07	282.53	-1.64	-46.71
O=C(CSC1=NNC(=O)[N-]1)N1CC(O)C2(CC2)C1	REAL250005017923	0	31	-1.0	-45.19	281.23	-1.82	-47.01
O=C(CSC1=NNC(=O)[N-]1)NC(CCO)C1=CC=CO1	REAL250005017924	0	33	-1.0	-43.80	300.05	-2.93	-46.73
NC1=NN=C(CNC(=O)CSC2=NNC(=O)[N-]2)O1	REAL250005017925	0	26	-1.0	-46.65	259.36	-8.83	-55.48
COCC1=CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005017926	0	34	-1.0	-43.88	296.26	0.88	-43.00
O=C(CSC1=NNC(=O)[N-]1)N1C2CCC1CC(=O)C2	REAL250005017927	0	32	-1.0	-44.10	279.72	1.28	-42.82
O=C(CSC1=NNC(=O)[N-]1)NCC1=NN=C(C2CC2)O1	REAL250005017928	0	31	-1.0	-45.73	297.44	-4.56	-50.29
CCC(NC(=O)CSC1=NNC(=O)[N-]1)C1=NC=CN1	REAL250005017929	0	32	-1.0	-45.43	285.05	-0.84	-46.27
CC(CCC1CC1)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017930	0	35	-1.0	-43.43	308.41	1.93	-41.50
CCC1=CN=C(CNC(=O)CSC2=NNC(=O)[N-]2)O1	REAL250005017931	0	31	-1.0	-44.67	292.84	-2.82	-47.49
C=CCCCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017932	0	32	-1.0	-43.39	291.34	0.72	-42.67
O=C(CSC1=NNC(=O)[N-]1)N[C@H]1CCCC[C@@H]1O	REAL250005017933	0	33	-1.0	-45.98	287.19	-2.75	-48.73
CCC1(O)CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017934	0	33	-1.0	-44.71	286.90	-1.74	-46.45
CC[N@H+](CCO)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017935	0	38	0.0	-67.63	318.06	-2.75	-70.38
CC[N@@H+](CCO)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017935	1	38	0.0	-67.19	317.84	-2.75	-69.94
O=C(CSC1=NNC(=O)[N-]1)N[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250005017936	0	33	-1.0	-44.72	301.55	2.27	-42.45
O=C(CSC1=NNC(=O)[N-]1)N1CC2COCC(C1)O2	REAL250005017937	0	32	-1.0	-45.28	272.46	-0.51	-45.79
O=C(CSC1=NNC(=O)[N-]1)NCC1(O)CCOC1	REAL250005017938	0	31	-1.0	-45.41	278.43	-5.08	-50.49
CN1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1(C)C	REAL250005017939	0	37	-1.0	-42.65	296.85	-0.29	-42.94
C[N@@H+]1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1(C)C	REAL250005017939	1	38	0.0	-67.40	298.79	1.93	-65.47
C[N@H+]1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1(C)C	REAL250005017939	1	38	0.0	-67.39	298.78	1.93	-65.46
CC(C)(CNC(=O)CSC1=NNC(=O)[N-]1)C(F)(F)F	REAL250005017940	0	31	-1.0	-43.69	286.37	0.30	-43.39
COC1CC(N(C)C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017941	0	33	-1.0	-46.68	287.06	-0.07	-46.75
C#CCN(CC#N)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017942	0	25	-1.0	-48.76	258.75	1.25	-47.51
CC1(C)SCC1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017943	0	30	-1.0	-43.12	280.05	0.07	-43.05
O=C(CSC1=NNC(=O)[N-]1)N1CC[C@@H](OC(F)F)C1	REAL250005017944	0	30	-1.0	-45.91	282.89	-0.41	-46.32
O=C(CSC1=NNC(=O)[N-]1)N1CC2=CC=CN=C2C1	REAL250005017945	0	29	-1.0	-45.06	271.56	0.60	-44.46
C[C@@H](NC(=O)CSC1=NNC(=O)[N-]1)C1=CC=CC=N1	REAL250005017946	0	31	-1.0	-44.53	287.83	0.10	-44.43
CSCCCN(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017947	0	32	-1.0	-45.73	298.36	1.99	-43.74
COC1CCN(C(=O)CSC2=NNC(=O)[N-]2)C(C)C1	REAL250005017948	0	36	-1.0	-43.69	298.67	0.65	-43.04
CCN(CCOCCO)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017949	0	36	-1.0	-44.62	316.70	-2.07	-46.69
CCC(CC)(CCO)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017950	0	38	-1.0	-44.26	306.48	-1.88	-46.14
CCC1CN(C(=O)CSC2=NNC(=O)[N-]2)CCCO1	REAL250005017951	0	36	-1.0	-43.29	301.54	1.70	-41.59
CS(=O)C1(CNC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005017952	0	31	-1.0	-48.84	297.23	-2.19	-51.03
CC1(C(N)=O)CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017953	0	33	-1.0	-47.40	291.38	-2.62	-50.02
NC(=O)CC1CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017954	0	30	-1.0	-52.23	280.05	-3.01	-55.24
CCN(CC1CCC1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017955	0	35	-1.0	-43.60	298.52	2.96	-40.64
CC1CCCC1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017956	0	35	-1.0	-42.71	293.56	0.93	-41.78
CC1=NC=CN1CCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017957	0	35	-1.0	-48.33	317.17	0.98	-47.35
CC1=[NH+]C=CN1CCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017957	1	36	0.0	-63.97	320.59	1.46	-62.51
O=C(CSC1=NNC(=O)[N-]1)NCCCC1=NN=CN1	REAL250005017958	0	31	-1.0	-52.04	290.94	-0.20	-52.24
O=C(CSC1=NNC(=O)[N-]1)NCCCC1=NNC=N1	REAL250005017958	1	31	-1.0	-49.40	291.56	-0.58	-49.98
O=C(CSC1=NNC(=O)[N-]1)N[C@H]1C[C@@H]1C1=CC=CN=C1	REAL250005017959	0	32	-1.0	-46.73	296.44	0.48	-46.25
CO[C@H]1CCCC[C@@H]1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017960	0	36	-1.0	-44.85	308.56	-0.41	-45.26
O=C(CSC1=NNC(=O)[N-]1)NCC1CNC(=O)O1	REAL250005017961	0	28	-1.0	-52.80	267.37	-5.06	-57.86
CCSCCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017962	0	32	-1.0	-43.70	301.73	0.72	-42.98
C#CCCC(O)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017963	0	31	-1.0	-45.13	294.55	-2.61	-47.74
O=C(CSC1=NNC(=O)[N-]1)N1CCC(F)(F)CC1	REAL250005017964	0	29	-1.0	-42.63	263.07	1.15	-41.48
O=C(CSC1=NNC(=O)[N-]1)N1CC[C@H](OC(F)F)C1	REAL250005017965	0	30	-1.0	-46.00	281.83	-0.43	-46.43
N#CC1CCC(CNC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005017966	0	36	-1.0	-47.39	316.19	1.54	-45.85
CC1CCNC(=O)C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017967	0	33	-1.0	-52.84	291.43	-2.61	-55.45
O=C(CSC1=NNC(=O)[N-]1)NCCCOC(F)F	REAL250005017968	0	29	-1.0	-45.51	280.81	-1.98	-47.49
CC(NC(=O)CSC1=NNC(=O)[N-]1)C(=O)NCCF	REAL250005017969	0	32	-1.0	-47.51	299.15	-2.69	-50.20
O=C(CSC1=NNC(=O)[N-]1)N1CC(C2CCOCC2)C1	REAL250005017970	0	37	-1.0	-45.51	316.51	0.98	-44.53
COCCC(CO)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017971	0	33	-1.0	-43.98	299.18	-4.58	-48.56
CC(C)(C)C1CCCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017972	0	41	-1.0	-43.18	320.57	3.02	-40.16
O=C(CSC1=NNC(=O)[N-]1)N1CCOCC12CC2	REAL250005017973	0	31	-1.0	-43.01	269.61	-0.16	-43.17
CC(C1CCCCC1)N(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017974	0	41	-1.0	-43.96	326.29	4.10	-39.86
O=C(CSC1=NNC(=O)[N-]1)N1CC2CC3CC2C1C3O	REAL250005017975	0	35	-1.0	-47.33	294.15	-0.67	-48.00
O=C(CSC1=NNC(=O)[N-]1)N(CC1CC1)CC1CCC1	REAL250005017976	0	39	-1.0	-43.55	330.23	4.50	-39.05
O=C(CSC1=NNC(=O)[N-]1)N(CC1CC1)C1CCC1	REAL250005017977	0	36	-1.0	-43.28	301.00	3.22	-40.06
CC(C)(C)CCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017978	0	37	-1.0	-42.93	312.26	1.06	-41.87
CCN(C(=O)CSC1=NNC(=O)[N-]1)C1CCNC1=O	REAL250005017979	0	33	-1.0	-51.49	288.55	-1.68	-53.17
CN1C(=O)CC(NC(=O)CSC2=NNC(=O)[N-]2)C1=O	REAL250005017980	0	29	-1.0	-50.72	277.67	-2.65	-53.37
CN1C(=O)CN(C(=O)CSC2=NNC(=O)[N-]2)CC1=O	REAL250005017981	0	29	-1.0	-46.92	269.34	-1.58	-48.50
CCC1(O)CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017982	0	30	-1.0	-47.07	272.13	-2.32	-49.39
O=C(CSC1=NNC(=O)[N-]1)N1CCC2=CC(F)=CC=C21	REAL250005017983	0	30	-1.0	-43.10	274.82	2.81	-40.29
CC1(C)C(CNC(=O)CSC2=NNC(=O)[N-]2)C1(C)C	REAL250005017984	0	38	-1.0	-42.38	316.59	1.67	-40.71
CN(CCOCCO)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017985	0	33	-1.0	-44.96	296.74	-2.98	-47.94
CC(NC(=O)CSC1=NNC(=O)[N-]1)C1=CSC=C1	REAL250005017986	0	29	-1.0	-42.92	282.09	0.64	-42.28
O=C(CSC1=NNC(=O)[N-]1)NC1CCC2CC21	REAL250005017987	0	30	-1.0	-42.70	264.57	0.79	-41.91
COCC1(CNC(=O)CSC2=NNC(=O)[N-]2)CCC1	REAL250005017988	0	36	-1.0	-44.31	312.97	-0.43	-44.74
COC[C@H](O)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017989	0	30	-1.0	-44.94	280.12	-5.43	-50.37
CC1=NC=CN1CCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017990	0	35	-1.0	-48.33	317.17	0.98	-47.35
CC1=[NH+]C=CN1CCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017990	1	36	0.0	-63.97	320.59	1.46	-62.51
N#CSCCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005017991	0	27	-1.0	-47.02	279.96	-0.51	-47.53
CC(C)C1=NC=C(NC(=O)CSC2=NNC(=O)[N-]2)C=N1	REAL250005017992	0	33	-1.0	-45.08	301.13	-0.10	-45.18
CCC1=NN(C)C=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005017993	0	32	-1.0	-44.54	292.30	-0.16	-44.70
CN(CCC[NH+]1CCCC1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017994	0	41	0.0	-64.63	337.27	3.22	-61.41
CCC1=CC=NC(CNC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005017995	0	34	-1.0	-44.72	311.89	0.43	-44.29
CC1=CCCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005017996	0	30	-1.0	-42.76	264.70	1.59	-41.17
CN(CC1=NNC=N1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017997	0	28	-1.0	-49.46	266.65	0.11	-49.35
CN(CC1=NN=CN1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005017997	1	28	-1.0	-56.94	266.06	0.51	-56.43
C[C@H](NC(=O)CSC1=NNC(=O)[N-]1)C(=O)N1CCCC1	REAL250005017998	0	36	-1.0	-45.42	315.30	-0.67	-46.09
O=C(CSC1=NNC(=O)[N-]1)NC1CC2=CC=CC=C21	REAL250005017999	0	30	-1.0	-45.31	279.52	1.48	-43.83
O=C(CSC1=NNC(=O)[N-]1)N1CCC(O)(C2CC2)C1	REAL250005018000	0	34	-1.0	-44.10	297.12	-0.78	-44.88
O=C(CSC1=NNC(=O)[N-]1)NC1(CCO)CCOC1	REAL250005018001	0	34	-1.0	-46.08	293.54	-4.64	-50.72
O=C(CSC1=NNC(=O)[N-]1)NCC1=CC=CN=N1	REAL250005018002	0	27	-1.0	-48.15	263.81	-2.06	-50.21
CC(NC(=O)CSC1=NNC(=O)[N-]1)C1CCOC1	REAL250005018003	0	33	-1.0	-45.27	289.50	-1.26	-46.53
CSC1(CNC(=O)CSC2=NNC(=O)[N-]2)CCC1	REAL250005018004	0	33	-1.0	-42.28	302.83	1.03	-41.25
C[NH+](C)CC1(NC(=O)CSC2=NNC(=O)[N-]2)CCC1	REAL250005018005	0	38	0.0	-62.11	308.99	1.00	-61.11
O=C(CSC1=NNC(=O)[N-]1)NC1=CC=C2C=CNC2=C1	REAL250005018006	0	30	-1.0	-47.17	279.52	0.76	-46.41
CN(CCCCCO)C(=O)CSC1=NNC(=O)[N-]1	REAL250005018007	0	35	-1.0	-46.68	308.05	-1.02	-47.70
CC1OCCC1(O)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018008	0	34	-1.0	-44.85	293.42	-4.54	-49.39
COCC1(C)CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018009	0	33	-1.0	-44.45	295.52	-0.10	-44.55
C[C@@H]1COCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005018010	0	30	-1.0	-42.65	257.59	-0.76	-43.41
O=C(CSC1=NNC(=O)[N-]1)N[C@@H]1C[C@H]1C1CC1	REAL250005018011	0	30	-1.0	-43.17	277.71	0.96	-42.21
O=C(CSC1=NNC(=O)[N-]1)NCC1(F)CCC1	REAL250005018012	0	29	-1.0	-43.02	268.35	-0.01	-43.03
CC(C)N1C=CC(NC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005018013	0	32	-1.0	-45.69	290.09	0.83	-44.86
N#CC1(CNC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005018014	0	27	-1.0	-46.30	264.00	-0.31	-46.61
O=C(CSC1=NNC(=O)[N-]1)N1CC(=O)N(CC2CC2)C1	REAL250005018015	0	34	-1.0	-44.28	310.66	1.62	-42.66
C=CCC(CC)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018016	0	32	-1.0	-43.49	282.41	0.68	-42.81
O=C(CSC1=NNC(=O)[N-]1)NCC1(F)CCCCC1	REAL250005018017	0	35	-1.0	-42.91	299.78	1.30	-41.61
CC(O)CCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018018	0	32	-1.0	-44.35	288.84	-3.13	-47.48
CC(C)(C)C(CO)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018019	0	35	-1.0	-43.08	293.14	-2.18	-45.26
C=C(C)C1OCCC1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018020	0	37	-1.0	-43.87	322.84	0.02	-43.85
O=C(CSC1=NNC(=O)[N-]1)N1CC(OC(F)F)C1	REAL250005018021	0	27	-1.0	-45.22	267.43	-1.21	-46.43
CNC(=O)[C@@H](NC(=O)CSC1=NNC(=O)[N-]1)C(C)C	REAL250005018022	0	35	-1.0	-45.14	303.73	-2.27	-47.41
C[C@H](CC1CCCCC1)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018023	0	41	-1.0	-43.59	335.62	2.80	-40.79
O=C(CSC1=NNC(=O)[N-]1)N[C@@H]1C[C@H]1C1CCCCC1	REAL250005018024	0	39	-1.0	-42.98	327.63	2.57	-40.41
CSC1(CNC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005018025	0	30	-1.0	-43.09	288.38	0.43	-42.66
COC1=CC=CC(C)=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018026	0	33	-1.0	-46.69	301.07	1.05	-45.64
C[C@H](NC(=O)CSC1=NNC(=O)[N-]1)C1=CC=CC(O)=C1	REAL250005018027	0	33	-1.0	-45.02	302.48	-1.18	-46.20
C#CC(NC(=O)CSC1=NNC(=O)[N-]1)C(C)C	REAL250005018028	0	30	-1.0	-43.96	276.20	0.38	-43.58
O=C(CSC1=NNC(=O)[N-]1)NC1=CN=CC(F)=C1	REAL250005018029	0	25	-1.0	-44.24	249.20	-0.95	-45.19
CNC(=O)C1(C)CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018030	0	36	-1.0	-48.03	313.56	-1.22	-49.25
O=C(CSC1=NNC(=O)[N-]1)N1CCCC2=NNC=C21	REAL250005018031	0	30	-1.0	-44.96	268.12	-0.13	-45.09
CC1=CC=C(O)C(NC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005018032	0	29	-1.0	-49.20	275.61	-1.73	-50.93
O=C(CSC1=NNC(=O)[N-]1)NCCC1=NC(=O)O[N-]1	REAL250005018033	0	27	-2.0	-88.46	270.74	-4.24	-92.70
CC(C)N(CC1CCC1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005018034	0	38	-1.0	-43.69	309.93	3.42	-40.27
COCC1=CC=C(NC(=O)CSC2=NNC(=O)[N-]2)C=C1	REAL250005018035	0	33	-1.0	-45.10	302.93	0.46	-44.64
CC1=C(C)CN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005018036	0	33	-1.0	-42.90	281.74	2.14	-40.76
O=C(CSC1=NNC(=O)[N-]1)NCC1CCC(F)(F)C1	REAL250005018037	0	32	-1.0	-44.56	292.60	0.69	-43.87
COC(=O)C(C)N(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005018038	0	31	-1.0	-45.07	280.64	0.62	-44.45
O=C(CSC1=NNC(=O)[N-]1)NC1CC1C1=CC=CC=C1	REAL250005018039	0	33	-1.0	-44.71	301.55	2.27	-42.44
CC1CCCC(CNC(=O)CSC2=NNC(=O)[N-]2)C1C	REAL250005018040	0	41	-1.0	-42.45	330.22	2.18	-40.27
O=C(CNC(=O)CSC1=NNC(=O)[N-]1)NCC(F)F	REAL250005018041	0	29	-1.0	-46.45	285.76	-3.35	-49.80
COC1=CC=C(CNC(=O)CSC2=NNC(=O)[N-]2)N=C1	REAL250005018042	0	32	-1.0	-45.44	298.50	-1.73	-47.17
C[C@@H](NC(=O)CSC1=NNC(=O)[N-]1)C1=NC=CC=C1F	REAL250005018043	0	31	-1.0	-45.71	293.48	-0.06	-45.77
O=C(CSC1=NNC(=O)[N-]1)NCC12CCC[NH+]1CCC2	REAL250005018044	0	39	0.0	-64.20	315.54	1.37	-62.83
CN(C(=O)CSC1=NNC(=O)[N-]1)C1=NC=CN1C	REAL250005018045	0	29	-1.0	-49.25	272.51	2.42	-46.83
C[NH+]1CC2(C1)CCN(C(=O)CSC1=NNC(=O)[N-]1)C2	REAL250005018046	0	36	0.0	-70.23	304.93	1.47	-68.76
CN1CC2(C1)CCN(C(=O)CSC1=NNC(=O)[N-]1)C2	REAL250005018046	1	35	-1.0	-44.82	299.57	-1.84	-46.66
CC(C)C(NC(=O)CSC1=NNC(=O)[N-]1)C1=NOC=N1	REAL250005018047	0	33	-1.0	-45.84	295.98	-2.86	-48.70
C=CC1CCCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005018048	0	33	-1.0	-42.71	280.78	2.12	-40.59
CC1(C#N)CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018049	0	27	-1.0	-51.34	262.76	0.39	-50.95
CCC1C[N@H+](C)CCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005018050	0	41	0.0	-65.33	316.89	2.70	-62.63
CCC1C[N@@H+](C)CCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005018050	1	41	0.0	-67.38	318.28	3.26	-64.12
N#CCC1(CNC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005018051	0	30	-1.0	-50.70	286.24	0.38	-50.32
C[N@H+]1C[C@H]2CN(C(=O)CSC3=NNC(=O)[N-]3)C[C@H]2C1	REAL250005018052	0	36	0.0	-72.34	297.71	1.57	-70.77
C[N@@H+]1C[C@H]2CN(C(=O)CSC3=NNC(=O)[N-]3)C[C@H]2C1	REAL250005018052	1	36	0.0	-69.38	297.24	1.57	-67.81
CC1=NC(Cl)=CC=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018053	0	28	-1.0	-42.91	277.65	0.21	-42.70
O=C(CSC1=NNC(=O)[N-]1)N1CCC2(CCC2)C1	REAL250005018054	0	33	-1.0	-43.65	285.74	2.04	-41.61
COC1=NN(C)C=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018055	0	30	-1.0	-44.21	283.01	-3.58	-47.79
CCOCC(NC(=O)CSC1=NNC(=O)[N-]1)C(C)C	REAL250005018056	0	38	-1.0	-42.68	319.26	-0.07	-42.75
O=C(CSC1=NNC(=O)[N-]1)NCC1CCCOC1	REAL250005018057	0	33	-1.0	-43.64	287.05	-1.14	-44.78
COCCC1(NC(=O)CSC2=NNC(=O)[N-]2)CCC1	REAL250005018058	0	36	-1.0	-45.88	311.41	-0.15	-46.03
CCN(C)C(=O)C(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018059	0	35	-1.0	-45.83	306.88	-0.98	-46.81
COC(=O)[C@@H](C)N(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005018060	0	31	-1.0	-44.90	281.87	0.67	-44.23
COCC(CO)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018061	0	30	-1.0	-44.07	275.15	-4.04	-48.11
CC1=CC=NC=C1CN(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005018062	0	34	-1.0	-48.13	302.10	2.37	-45.76
CC1=CC[N@H+](CCNC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005018063	0	39	0.0	-68.96	326.49	1.53	-67.43
CC1=CC[N@@H+](CCNC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005018063	1	39	0.0	-69.02	326.44	1.53	-67.49
CC1=CCN(CCNC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005018063	1	38	-1.0	-43.42	319.17	-1.13	-44.55
O=C(CSC1=NNC(=O)[N-]1)NCCN1CC=CCC1	REAL250005018064	0	35	-1.0	-43.39	298.24	-1.78	-45.17
O=C(CSC1=NNC(=O)[N-]1)NCC[N@H+]1CC=CCC1	REAL250005018064	1	36	0.0	-68.48	305.68	0.89	-67.59
O=C(CSC1=NNC(=O)[N-]1)NCC[N@@H+]1CC=CCC1	REAL250005018064	1	36	0.0	-68.45	305.70	0.89	-67.56
CCN1N=CN=C1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018065	0	31	-1.0	-44.99	291.03	-0.07	-45.06
C=CCN(CCOC)C(=O)CSC1=NNC(=O)[N-]1	REAL250005018066	0	33	-1.0	-42.92	297.47	0.68	-42.24
CC1=CSC=C1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018067	0	29	-1.0	-42.38	282.83	0.46	-41.92
O=C(CSC1=NNC(=O)[N-]1)N1CCC2=CC=C(F)C=C21	REAL250005018068	0	30	-1.0	-46.47	274.80	2.81	-43.66
O=C(CSC1=NNC(=O)[N-]1)N1CCCC2(CCC2)C1	REAL250005018069	0	36	-1.0	-43.50	297.31	2.71	-40.79
CC1CN(C(=O)CSC2=NNC(=O)[N-]2)CC(C2CC2)O1	REAL250005018070	0	37	-1.0	-42.15	314.71	1.85	-40.30
O=C(CSC1=NNC(=O)[N-]1)NC(CO)CC1CC1	REAL250005018071	0	33	-1.0	-43.52	297.11	-2.08	-45.60
CN1N=NC(CNC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005018072	0	27	-1.0	-46.57	265.55	-3.42	-49.99
COC(=O)CN(C(=O)CSC1=NNC(=O)[N-]1)C1CC1	REAL250005018073	0	32	-1.0	-48.60	291.23	1.81	-46.79
O=C(CSC1=NNC(=O)[N-]1)N1CC(=O)N(C2CC2)C1	REAL250005018074	0	31	-1.0	-44.32	283.87	0.66	-43.66
O=C(CSC1=NNC(=O)[N-]1)NNC(=O)C1CCOC1	REAL250005018075	0	31	-1.0	-45.83	285.39	-3.39	-49.22
CO[C@@H]1CN(C(=O)CSC2=NNC(=O)[N-]2)C[C@@H]1OC	REAL250005018076	0	34	-1.0	-49.36	302.36	-0.67	-50.03
NC(=O)C(O)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018077	0	27	-1.0	-48.69	262.14	-7.37	-56.06
O=C(CSC1=NNC(=O)[N-]1)NC1=CC=CC2=C1CCO2	REAL250005018078	0	31	-1.0	-44.31	282.85	0.58	-43.73
CSCCO[N-]C(=O)CSC1=NNC(=O)[N-]1	REAL250005018079	0	26	-2.0	-93.67	269.10	-0.41	-94.08
N#CC1=CC(CNC(=O)CSC2=NNC(=O)[N-]2)=CC=N1	REAL250005018080	0	29	-1.0	-47.61	289.81	-0.62	-48.23
C#CCN1C=C(CNC(=O)CSC2=NNC(=O)[N-]2)C=N1	REAL250005018081	0	31	-1.0	-48.00	304.05	0.01	-47.99
C=CC[N@@H+](C)CCN(CC)C(=O)CSC1=NNC(=O)[N-]1	REAL250005018082	0	41	0.0	-65.19	341.03	3.43	-61.76
C=CC[N@H+](C)CCN(CC)C(=O)CSC1=NNC(=O)[N-]1	REAL250005018082	1	41	0.0	-64.99	342.29	3.48	-61.51
CC1CCC(CNC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018083	0	35	-1.0	-42.73	299.72	1.17	-41.56
O=C(CSC1=NNC(=O)[N-]1)N(CCO)CC(F)F	REAL250005018084	0	29	-1.0	-46.50	268.23	-2.19	-48.69
CC1(C)COCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005018085	0	33	-1.0	-42.63	275.96	-0.09	-42.72
CC(C)(O)CO[N-]C(=O)CSC1=NNC(=O)[N-]1	REAL250005018086	0	29	-2.0	-97.07	276.06	-3.30	-100.37
CN(C(=O)CSC1=NNC(=O)[N-]1)C1CCC(C)(C)C1	REAL250005018087	0	38	-1.0	-43.41	311.28	2.79	-40.62
O=C(CSC1=NNC(=O)[N-]1)NCCCCCO	REAL250005018088	0	32	-1.0	-45.20	289.95	-3.17	-48.37
C[C@@H](C1CCCCC1)N(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005018089	0	41	-1.0	-44.00	326.83	4.13	-39.87
CC1=CC=C(CN(C)C(=O)CSC2=NNC(=O)[N-]2)N=C1	REAL250005018090	0	34	-1.0	-50.05	308.46	1.83	-48.22
CC1=CC=CC(CCNC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005018091	0	34	-1.0	-47.98	311.26	0.44	-47.54
COC1(C)CCCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018092	0	36	-1.0	-44.69	296.02	0.48	-44.21
CCC(C)(C)N(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005018093	0	34	-1.0	-43.36	275.70	1.38	-41.98
CC1(O)CCCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005018094	0	36	-1.0	-45.15	291.30	0.07	-45.08
C[C@@H](CC1CCCCC1)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018095	0	41	-1.0	-43.57	335.62	2.80	-40.77
CC1(O)CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018096	0	30	-1.0	-45.09	269.97	-2.49	-47.58
CC[NH+](CC)[C@H](C)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018097	0	40	0.0	-64.31	315.07	1.15	-63.16
O=C(CSC1=NNC(=O)[N-]1)NC1CCSC1	REAL250005018098	0	27	-1.0	-44.54	257.97	-0.32	-44.86
CC1(C)CN(C(=O)CSC2=NNC(=O)[N-]2)CC1O	REAL250005018099	0	33	-1.0	-44.00	287.06	-1.71	-45.71
CC(=O)OCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018100	0	28	-1.0	-46.01	270.98	-1.17	-47.18
O=C(CSC1=NNC(=O)[N-]1)NCC1=NC=CC=C1F	REAL250005018101	0	28	-1.0	-46.16	274.26	-0.96	-47.12
CC1CCC(C)(CNC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005018102	0	41	-1.0	-42.34	326.85	2.29	-40.05
C#CC(CCC)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018103	0	30	-1.0	-44.08	282.52	0.83	-43.25
CC1=NOC(C2CN(C(=O)CSC3=NNC(=O)[N-]3)C2)=N1	REAL250005018104	0	31	-1.0	-46.73	294.05	-1.23	-47.96
O=C(CSC1=NNC(=O)[N-]1)NC1=CC2=NC=CN2C=C1	REAL250005018105	0	29	-1.0	-47.50	277.25	1.32	-46.18
O=C(CSC1=NNC(=O)[N-]1)NCC1CCSC1	REAL250005018106	0	30	-1.0	-45.24	279.14	0.23	-45.01
CC1(CCNC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005018107	0	32	-1.0	-42.97	283.50	0.50	-42.47
O=C(CSC1=NNC(=O)[N-]1)N1CCC[C@H](O)C1	REAL250005018108	0	30	-1.0	-43.51	262.81	-2.30	-45.81
CC1=CC=C2C(=C1)CCN2C(=O)CSC1=NNC(=O)[N-]1	REAL250005018109	0	33	-1.0	-45.88	293.75	3.63	-42.25
CC1=CSC(NC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005018110	0	25	-1.0	-42.18	254.14	-0.53	-42.71
CC1=CSC([N-]C(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005018110	1	24	-2.0	-87.86	250.84	-1.65	-89.51
O=C(CSC1=NNC(=O)[N-]1)N1CC(C2CCCC2)C1	REAL250005018111	0	36	-1.0	-44.01	308.85	2.81	-41.20
CC1CCSCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005018112	0	33	-1.0	-46.05	280.70	2.29	-43.76
O=C(CSC1=NNC(=O)[N-]1)NCCN1CC=CCC1	REAL250005018113	0	35	-1.0	-43.39	298.24	-1.78	-45.17
O=C(CSC1=NNC(=O)[N-]1)NCC[N@H+]1CC=CCC1	REAL250005018113	1	36	0.0	-68.48	305.68	0.89	-67.59
O=C(CSC1=NNC(=O)[N-]1)NCC[N@@H+]1CC=CCC1	REAL250005018113	1	36	0.0	-68.45	305.70	0.89	-67.56
O=C(CSC1=NNC(=O)[N-]1)NC(CF)C1=CC=CC=C1	REAL250005018114	0	32	-1.0	-45.90	295.05	1.80	-44.10
CC(NC(=O)CSC1=NNC(=O)[N-]1)C1=NC=NN1C	REAL250005018115	0	31	-1.0	-44.69	289.50	-0.21	-44.90
CC(C)(NC(=O)CSC1=NNC(=O)[N-]1)C(F)F	REAL250005018116	0	28	-1.0	-42.99	258.43	-0.63	-43.62
CCC(NC(=O)CSC1=NNC(=O)[N-]1)C(OC)OC	REAL250005018117	0	36	-1.0	-45.60	307.28	-1.72	-47.32
O=C(CSC1=NNC(=O)[N-]1)NCC1CC2CCC1C2	REAL250005018118	0	36	-1.0	-42.67	300.27	1.53	-41.14
CC1CSCCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018119	0	33	-1.0	-45.46	289.25	2.29	-43.17
C[C@H]1COC(C)(C)CN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005018120	0	36	-1.0	-41.87	294.44	0.80	-41.07
CCC1(NC(=O)CSC2=NNC(=O)[N-]2)CCOC1	REAL250005018121	0	33	-1.0	-43.62	282.12	-1.29	-44.91
CCN(CC(N)=O)C(=O)CSC1=NNC(=O)[N-]1	REAL250005018122	0	29	-1.0	-50.81	268.75	-2.69	-53.50
O=C(CSC1=NNC(=O)[N-]1)NC1CCC(F)CC1	REAL250005018123	0	32	-1.0	-44.49	282.65	0.61	-43.88
C#CCC(CC#C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018124	0	29	-1.0	-47.71	282.39	1.18	-46.53
O=C(CSC1=NNC(=O)[N-]1)NCC1CCC(O)C1	REAL250005018125	0	33	-1.0	-45.53	290.52	-2.79	-48.32
O=C(CSC1=NNC(=O)[N-]1)NC1CCCOC1	REAL250005018126	0	30	-1.0	-45.07	267.23	-1.84	-46.91
O=C(CSC1=NNC(=O)[N-]1)NCC(F)(F)C(F)F	REAL250005018127	0	25	-1.0	-44.59	260.12	-0.91	-45.50
CC1(C)CCCN(C(=O)CSC2=NNC(=O)[N-]2)C1C#N	REAL250005018128	0	36	-1.0	-51.34	299.66	2.19	-49.15
O=C(CSC1=NNC(=O)[N-]1)NCC1=CC=NC=N1	REAL250005018129	0	27	-1.0	-45.25	263.73	-1.18	-46.43
C[NH+](C)CC(CO)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018130	0	35	0.0	-65.57	300.56	-2.90	-68.47
CC(C)C(C)(CO)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018131	0	35	-1.0	-43.56	287.50	-2.94	-46.50
CC(C)(C)C(C#N)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018132	0	32	-1.0	-45.76	287.91	0.27	-45.49
CC(C)[N@@H+](C)C[C@@H](C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018133	0	40	0.0	-64.87	325.12	1.52	-63.35
CC(C)[N@H+](C)C[C@@H](C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018133	1	40	0.0	-65.09	321.20	2.07	-63.02
CC1=NN(C)C(CNC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005018134	0	32	-1.0	-44.71	296.51	-1.02	-45.73
CC1COCCC1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018135	0	36	-1.0	-43.86	304.40	-0.70	-44.56
CC(C)C(CO)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018136	0	35	-1.0	-43.65	294.42	-2.52	-46.17
C[C@@H](C[NH+](C)C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018137	0	34	0.0	-67.55	290.71	0.33	-67.22
CC1=NN=C(C(C)NC(=O)CSC2=NNC(=O)[N-]2)N1	REAL250005018138	0	31	-1.0	-48.10	289.52	-1.05	-49.15
CC1=NC(C(C)NC(=O)CSC2=NNC(=O)[N-]2)=NN1	REAL250005018138	1	31	-1.0	-46.96	290.64	-1.53	-48.49
CCN1C=C(CNC(=O)CSC2=NNC(=O)[N-]2)C=N1	REAL250005018139	0	32	-1.0	-46.18	298.29	-0.49	-46.67
COC(C)CN(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005018140	0	32	-1.0	-42.73	283.78	-0.12	-42.85
O=C(CSC1=NNC(=O)[N-]1)N1CCCC(F)(CO)C1	REAL250005018141	0	33	-1.0	-51.04	288.29	-1.63	-52.67
O=C(CSC1=NNC(=O)[N-]1)NNC1=CC=CC(F)=N1	REAL250005018142	0	27	-1.0	-45.29	268.49	-0.41	-45.70
CCC[N@@H+]1CCC[C@H]1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018143	0	41	0.0	-65.47	338.12	1.62	-63.85
CCC[N@H+]1CCC[C@H]1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018143	1	41	0.0	-65.90	331.70	1.29	-64.61
CN(CCC(N)=O)C(=O)CSC1=NNC(=O)[N-]1	REAL250005018144	0	29	-1.0	-48.64	269.81	-3.20	-51.84
COCCCO[N-]C(=O)CSC1=NNC(=O)[N-]1	REAL250005018145	0	29	-2.0	-94.52	279.53	-1.79	-96.31
O=C(CSC1=NNC(=O)[N-]1)NCC(Cl)Cl	REAL250005018146	0	22	-1.0	-42.91	245.76	-0.74	-43.65
N#CCNC(=O)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018147	0	27	-1.0	-47.73	272.35	-3.94	-51.67
O=C(CSC1=NNC(=O)[N-]1)NCC1(C(F)(F)F)CC1	REAL250005018148	0	29	-1.0	-44.11	283.16	0.29	-43.82
O=C(CSC1=NNC(=O)[N-]1)N(CCO)CC1CC1	REAL250005018149	0	33	-1.0	-47.43	290.65	-0.50	-47.93
CC(C)SCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018150	0	32	-1.0	-44.29	298.51	0.57	-43.72
O=C(CSC1=NNC(=O)[N-]1)NC1=NN2CCCCC2=C1	REAL250005018151	0	33	-1.0	-46.43	291.64	1.10	-45.33
N#CC1=NN(CCNC(=O)CSC2=NNC(=O)[N-]2)C=N1	REAL250005018152	0	29	-1.0	-54.61	292.51	-0.30	-54.91
CON(CC(C)(C)C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005018153	0	35	-1.0	-42.07	297.41	1.86	-40.21
CN(CC1=N[N-]C(=O)O1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005018154	0	27	-2.0	-94.94	268.89	-5.94	-100.88
CN(CC1=NNC(=O)O1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005018154	1	28	-1.0	-48.74	272.31	-4.47	-53.21
O=C(CSC1=NNC(=O)[N-]1)N1CC2=CC=NC=C2C1	REAL250005018155	0	29	-1.0	-44.10	271.47	0.65	-43.45
CC1(C)COC(=O)C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018156	0	32	-1.0	-50.98	287.06	-0.12	-51.10
O=C(CSC1=NNC(=O)[N-]1)NC(C1CCC1)C1CCC1	REAL250005018157	0	39	-1.0	-43.04	321.07	3.18	-39.86
O=C(CSC1=NNC(=O)[N-]1)N1CCC2(CCC2)CC1	REAL250005018158	0	36	-1.0	-42.69	295.64	2.70	-39.99
CC1(C)CCC1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018159	0	32	-1.0	-42.85	277.63	0.64	-42.21
O=C(CSC1=NNC(=O)[N-]1)NCCC1=CNC(=O)C=C1	REAL250005018160	0	32	-1.0	-53.59	300.05	-1.49	-55.08
CN(C(=O)CSC1=NNC(=O)[N-]1)C1(CO)CC1	REAL250005018161	0	30	-1.0	-44.86	272.83	-2.31	-47.17
CCC[C@H](NC(=O)CSC1=NNC(=O)[N-]1)C(N)=O	REAL250005018162	0	32	-1.0	-50.27	291.78	-3.39	-53.66
O=C(CSC1=NNC(=O)[N-]1)N1CCN2N=CC=C21	REAL250005018163	0	27	-1.0	-44.19	252.88	0.42	-43.77
CC(C)C(C#N)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018164	0	29	-1.0	-46.16	272.90	-0.21	-46.37
C=CCCCCCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018165	0	38	-1.0	-43.21	334.34	2.28	-40.93
CCC1=CC(NC(=O)CSC2=NNC(=O)[N-]2)=CC=C1F	REAL250005018166	0	32	-1.0	-43.50	296.61	2.19	-41.31
CCN(CCOC)C(=O)CSC1=NNC(=O)[N-]1	REAL250005018167	0	32	-1.0	-43.00	283.48	0.08	-42.92
CO[C@H]1C[C@@H](N(C)C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018168	0	33	-1.0	-43.49	287.18	-0.10	-43.59
CC1CSCC1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018169	0	30	-1.0	-43.45	278.56	0.29	-43.16
O=C(CSC1=NNC(=O)[N-]1)N1C2CC1COC2	REAL250005018170	0	28	-1.0	-44.85	254.83	-1.02	-45.87
CCN(C(=O)CSC1=NNC(=O)[N-]1)C1CCCC1	REAL250005018171	0	35	-1.0	-43.77	288.46	2.66	-41.11
CC1CCCC(C)C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018172	0	38	-1.0	-43.55	308.24	2.03	-41.52
COC(=O)N(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018173	0	27	-1.0	-45.89	264.23	-1.94	-47.83
O=C(CSC1=NNC(=O)[N-]1)NNC1=NC=CC=C1F	REAL250005018174	0	27	-1.0	-45.13	267.55	-0.25	-45.38
O=C(CSC1=NNC(=O)[N-]1)NCCC1(O)CCC1	REAL250005018175	0	33	-1.0	-44.40	291.57	-2.53	-46.93
COCC1(NC(=O)CSC2=NNC(=O)[N-]2)CCC1	REAL250005018176	0	33	-1.0	-44.12	291.27	-1.13	-45.25
CC1=NN=C(NC(=O)CSC2=NNC(=O)[N-]2)N1C1CC1	REAL250005018177	0	32	-1.0	-54.52	297.13	3.77	-50.75
O=C(CSC1=NNC(=O)[N-]1)NC(C(F)F)C1CC1	REAL250005018178	0	29	-1.0	-41.64	273.93	0.29	-41.35
CN(C(=O)CSC1=NNC(=O)[N-]1)C1CCCOC1	REAL250005018179	0	33	-1.0	-45.07	280.69	-0.03	-45.10
CC1CN(C(=O)CSC2=NNC(=O)[N-]2)CCO1	REAL250005018180	0	30	-1.0	-42.85	264.12	-0.62	-43.47
CC1CCCC(C)N1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018181	0	37	-1.0	-44.03	311.05	1.53	-42.50
O=C(CSC1=NNC(=O)[N-]1)NC1=CC=CC2=NON=C21	REAL250005018182	0	27	-1.0	-42.35	262.93	-0.42	-42.77
O=C(CSC1=NNC(=O)[N-]1)N1CC2CCCC(C2)C1	REAL250005018183	0	36	-1.0	-43.73	283.59	3.11	-40.62
O=C(CSC1=NNC(=O)[N-]1)N1CC(C2CCC2)C1	REAL250005018184	0	33	-1.0	-44.01	291.62	2.26	-41.75
CC(C)C(C)(NC(=O)CSC1=NNC(=O)[N-]1)C(N)=O	REAL250005018185	0	35	-1.0	-48.86	293.70	-3.09	-51.95
CCCC1(NC(=O)CSC2=NNC(=O)[N-]2)CCOC1	REAL250005018186	0	36	-1.0	-45.86	300.23	0.67	-45.19
O=C(CSC1=NNC(=O)[N-]1)NCCOCCCO	REAL250005018187	0	33	-1.0	-47.24	302.41	-4.65	-51.89
NC(=O)[C@H](CO)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018188	0	27	-1.0	-53.58	260.39	-8.38	-61.96
CN(C(=O)CSC1=NNC(=O)[N-]1)C1CCN(C)C1=O	REAL250005018189	0	33	-1.0	-50.62	291.44	-0.31	-50.93
O=C(CSC1=NNC(=O)[N-]1)NC1=NN2C=CC=CC2=C1	REAL250005018190	0	29	-1.0	-48.78	274.76	1.47	-47.31
CCN1CCN(C(=O)CSC2=NNC(=O)[N-]2)C(C)C1	REAL250005018191	0	37	-1.0	-42.14	299.31	-0.23	-42.37
CC[N@@H+]1CCN(C(=O)CSC2=NNC(=O)[N-]2)C(C)C1	REAL250005018191	1	38	0.0	-67.99	304.75	2.30	-65.69
CC[N@H+]1CCN(C(=O)CSC2=NNC(=O)[N-]2)C(C)C1	REAL250005018191	1	38	0.0	-68.35	302.92	2.10	-66.25
COCCN(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018192	0	31	-1.0	-46.44	284.41	-2.16	-48.60
CO[C@H]1C[C@@H](NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018193	0	30	-1.0	-43.60	274.35	-1.77	-45.37
O=C(CSC1=NNC(=O)[N-]1)NCCOC(=O)C1CC1	REAL250005018194	0	32	-1.0	-45.36	301.82	0.40	-44.96
O=C(CSC1=NNC(=O)[N-]1)[N-]OC1=CC=CC=C1	REAL250005018195	0	26	-2.0	-98.76	262.40	1.11	-97.65
CSSCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018196	0	27	-1.0	-45.38	280.62	0.67	-44.71
O=C(CSC1=NNC(=O)[N-]1)NC1=NN=CN1C1CC1	REAL250005018197	0	29	-1.0	-53.68	275.19	3.80	-49.88
CCN1C=NN=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018198	0	28	-1.0	-54.52	267.50	3.34	-51.18
O=C(CSC1=NNC(=O)[N-]1)NCCCC(F)(F)F	REAL250005018199	0	28	-1.0	-44.39	275.17	-0.23	-44.62
C[NH+](C)C1CC(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018200	0	35	0.0	-69.30	299.91	0.46	-68.84
CC1=NOC(C(C)(C)NC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005018201	0	33	-1.0	-42.41	298.08	-2.30	-44.71
COC1=CN=C(NC(=O)CSC2=NNC(=O)[N-]2)S1	REAL250005018202	0	26	-1.0	-47.65	266.93	-1.15	-48.80
COC1=CN=C([N-]C(=O)CSC2=NNC(=O)[N-]2)S1	REAL250005018202	1	25	-2.0	-90.50	263.64	-2.25	-92.75
O=C(CSC1=NNC(=O)[N-]1)N1CCCC1C1CCCO1	REAL250005018203	0	37	-1.0	-46.20	309.84	1.30	-44.90
N#CCC1=CC=CC=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018204	0	30	-1.0	-48.04	287.16	2.09	-45.95
C[NH+]1CCC(O[N-]C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005018205	0	35	-1.0	-97.76	305.95	0.86	-96.90
C=CCCC(CO)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018206	0	33	-1.0	-43.55	299.81	-2.30	-45.85
CCC(NC(=O)CSC1=NNC(=O)[N-]1)C(C)O	REAL250005018207	0	32	-1.0	-45.14	277.87	-1.79	-46.93
C=CCC1(CNC(=O)CSC2=NNC(=O)[N-]2)CCCC1	REAL250005018208	0	39	-1.0	-42.66	324.83	2.36	-40.30
CC1(C2(NC(=O)CSC3=NNC(=O)[N-]3)CC2)CC1	REAL250005018209	0	33	-1.0	-42.55	280.75	1.28	-41.27
CC(C)C1CN(C(=O)CSC2=NNC(=O)[N-]2)C1C(C)C	REAL250005018210	0	41	-1.0	-44.76	330.90	3.71	-41.05
CCN1C=CN=C1C(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018211	0	35	-1.0	-45.18	315.71	0.83	-44.35
CCCC1=NC=C(CNC(=O)CSC2=NNC(=O)[N-]2)O1	REAL250005018212	0	34	-1.0	-44.37	314.34	-2.04	-46.41
CCC(NC(=O)CSC1=NNC(=O)[N-]1)C1CCCC1	REAL250005018213	0	38	-1.0	-43.05	311.36	2.00	-41.05
C[C@@H](NC(=O)CSC1=NNC(=O)[N-]1)C1CCCC1	REAL250005018214	0	35	-1.0	-43.32	296.72	1.22	-42.10
C=CC(C)(C)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018215	0	32	-1.0	-42.65	280.08	0.46	-42.19
CCC1CN(CC)CCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005018216	0	40	-1.0	-42.25	316.14	0.24	-42.01
CCC1C[N@H+](CC)CCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005018216	1	41	0.0	-68.48	321.36	2.70	-65.78
CCC1C[N@@H+](CC)CCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005018216	1	41	0.0	-69.33	324.83	3.28	-66.05
CCN1C=C(C(C)NC(=O)CSC2=NNC(=O)[N-]2)C=N1	REAL250005018217	0	35	-1.0	-46.38	317.12	0.27	-46.11
CC(=O)C1CCCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005018218	0	34	-1.0	-48.66	290.13	2.74	-45.92
CON1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005018219	0	32	-1.0	-43.58	282.13	-1.17	-44.75
CC(=O)CCCCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018220	0	36	-1.0	-47.68	323.23	0.85	-46.83
C[NH+](C)[C@@H]1[C@H]2CN(C(=O)CSC3=NNC(=O)[N-]3)C[C@H]21	REAL250005018221	0	36	0.0	-71.29	306.63	2.16	-69.13
O=C(CSC1=NNC(=O)[N-]1)N1CCC12COC2	REAL250005018222	0	28	-1.0	-46.10	259.46	-1.77	-47.87
CC1=NNC(C)=C1CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018223	0	35	-1.0	-47.84	315.93	-0.84	-48.68
O=C(CSC1=NNC(=O)[N-]1)NCC1CSC1	REAL250005018224	0	27	-1.0	-44.61	262.08	-0.48	-45.09
CCC(=O)[C@@H]1CCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005018225	0	34	-1.0	-52.57	296.98	3.03	-49.54
O=C(CSC1=NNC(=O)[N-]1)N[C@@H]1CCC[C@@H]1CO	REAL250005018226	0	33	-1.0	-43.64	286.16	-2.36	-46.00
COC(=O)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018227	0	30	-1.0	-47.16	285.67	-4.42	-51.58
CCO[C@@H]1COC[C@H]1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018228	0	34	-1.0	-45.74	303.94	-2.65	-48.39
C[C@H]1[C@H](O)CCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005018229	0	30	-1.0	-46.19	266.66	-2.42	-48.61
NC(=O)[C@H]1CCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005018230	0	30	-1.0	-54.20	271.77	-2.03	-56.23
CC1CC(NC(=O)CSC2=NNC(=O)[N-]2)C2=NC=CN21	REAL250005018231	0	33	-1.0	-53.44	298.23	0.56	-52.88
CC(C)(O)C(C)(C)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018232	0	38	-1.0	-44.96	305.82	-2.17	-47.13
CO[C@@H]1CN(C(=O)CSC2=NNC(=O)[N-]2)C[C@H]1O	REAL250005018233	0	31	-1.0	-44.80	281.72	-4.13	-48.93
C=CCC1(NC(=O)CSC2=NNC(=O)[N-]2)CCCCC1	REAL250005018234	0	39	-1.0	-43.62	316.64	2.83	-40.79
O=C(CSC1=NNC(=O)[N-]1)NC[C@H]1CCCC[C@@H]1O	REAL250005018235	0	36	-1.0	-44.89	305.91	-2.02	-46.91
O=C(CSC1=NNC(=O)[N-]1)NCCC1(CO)CC1	REAL250005018236	0	33	-1.0	-44.56	297.67	-2.69	-47.25
CCC(C)[NH+]1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005018237	0	41	0.0	-66.01	319.97	2.62	-63.39
CCC(C)N1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005018237	1	40	-1.0	-42.29	320.39	0.75	-41.54
COC(C(C)NC(=O)CSC1=NNC(=O)[N-]1)C1CC1	REAL250005018238	0	36	-1.0	-43.09	312.21	0.31	-42.78
CC(O)CN(CC(F)F)C(=O)CSC1=NNC(=O)[N-]1	REAL250005018239	0	32	-1.0	-48.31	289.34	-1.41	-49.72
O=C(CSC1=NNC(=O)[N-]1)NCCCC1CCOC1	REAL250005018240	0	36	-1.0	-45.14	310.99	-0.60	-45.74
C[C@H]1[C@@H](O)CCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005018241	0	30	-1.0	-45.83	264.53	-2.20	-48.03
CC(C)[C@@H]1C[C@H]1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018242	0	35	-1.0	-42.65	307.43	1.40	-41.25
O=C(CSC1=NNC(=O)[N-]1)N[C@@H]1COC[C@H]1O	REAL250005018243	0	28	-1.0	-47.30	259.91	-5.97	-53.27
CC(CC1=CN(C)N=C1)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018244	0	35	-1.0	-49.16	318.38	0.33	-48.83
CC(CC(N)=O)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018245	0	29	-1.0	-53.37	271.07	-4.22	-57.59
CC(C)C1=C(NC(=O)CSC2=NNC(=O)[N-]2)SC=N1	REAL250005018246	0	31	-1.0	-42.71	293.65	-0.04	-42.75
COCC(COC)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018247	0	33	-1.0	-43.55	297.40	-1.77	-45.32
O=C(CSC1=NNC(=O)[N-]1)N1CCCCCCCC1	REAL250005018248	0	38	-1.0	-42.47	292.42	2.76	-39.71
CCC1=NC(CNC(=O)CSC2=NNC(=O)[N-]2)=CO1	REAL250005018249	0	31	-1.0	-45.86	292.83	-3.06	-48.92
O=C(CSC1=NNC(=O)[N-]1)NC[C@@H]1CCCC[C@H]1O	REAL250005018250	0	36	-1.0	-44.89	305.92	-2.02	-46.91
CNC(=O)CC(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018251	0	32	-1.0	-53.57	293.00	-2.74	-56.31
N#CCC1=CC=CC(NC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005018252	0	30	-1.0	-49.52	290.11	1.91	-47.61
CC(C)(CNC(=O)CSC1=NNC(=O)[N-]1)C1CCC1	REAL250005018253	0	38	-1.0	-42.60	309.99	1.79	-40.81
C[NH+]1C2CCC1CC(NC(=O)CSC1=NNC(=O)[N-]1)C2	REAL250005018254	0	39	0.0	-69.22	301.00	2.38	-66.84
CC(C)OC(=O)[C@H](C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018255	0	34	-1.0	-43.21	310.18	0.43	-42.78
O=C(CSC1=NNC(=O)[N-]1)NC1=CC=C2CCCC2=N1	REAL250005018256	0	32	-1.0	-50.20	289.65	2.26	-47.94
C=C[C@@H]1OCC[C@H]1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018257	0	31	-1.0	-43.08	282.52	-1.30	-44.38
CCC1(CNC(=O)CSC2=NNC(=O)[N-]2)COC1	REAL250005018258	0	33	-1.0	-43.00	281.95	-1.09	-44.09
CCC1CCCC1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018259	0	38	-1.0	-42.73	313.50	1.58	-41.15
CC(CC(C)(C)O)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018260	0	35	-1.0	-43.87	298.13	-1.18	-45.05
O=C(CSC1=NNC(=O)[N-]1)NCC1CCCC1(F)F	REAL250005018261	0	32	-1.0	-44.80	289.21	0.93	-43.87
O=C(CSC1=NNC(=O)[N-]1)NC1(C(F)(F)F)CC1	REAL250005018262	0	26	-1.0	-45.45	259.37	-0.47	-45.92
CCCC(NC(=O)CSC1=NNC(=O)[N-]1)C(C)(C)C	REAL250005018263	0	40	-1.0	-43.25	322.74	2.16	-41.09
C#CCN(C(=O)CSC1=NNC(=O)[N-]1)C1CC1	REAL250005018264	0	28	-1.0	-43.87	264.84	1.91	-41.96
CC(C)(CO)O[N-]C(=O)CSC1=NNC(=O)[N-]1	REAL250005018265	0	29	-2.0	-93.88	272.87	-3.16	-97.04
O=C(CSC1=NNC(=O)[N-]1)N1CC2C3C=CC(O3)C2C1	REAL250005018266	0	33	-1.0	-44.53	279.37	0.13	-44.40
C#CC(C)(CC)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018267	0	30	-1.0	-44.81	271.51	0.11	-44.70
C[NH+](C)CC1CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018268	0	35	0.0	-74.53	298.64	1.22	-73.31
CC(=O)[C@H]1CCCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005018269	0	34	-1.0	-48.74	289.04	2.78	-45.96
O=C(CSC1=NNC(=O)[N-]1)N1CCN2CCC1C2	REAL250005018270	0	32	-1.0	-42.91	266.45	-1.74	-44.65
O=C(CSC1=NNC(=O)[N-]1)N1CC[N@@H+]2CCC1C2	REAL250005018270	1	33	0.0	-70.11	269.67	0.91	-69.20
O=C(CSC1=NNC(=O)[N-]1)N1CC[N@H+]2CCC1C2	REAL250005018270	1	33	0.0	-70.12	269.68	0.90	-69.22
CC(=O)[C@@H]1CCCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005018271	0	34	-1.0	-48.92	289.78	2.80	-46.12
O=C(CSC1=NNC(=O)[N-]1)NCCN1C=NN=C1	REAL250005018272	0	28	-1.0	-53.27	270.56	1.16	-52.11
CC1CN(C(=O)CSC2=NNC(=O)[N-]2)CC(=O)N1	REAL250005018273	0	30	-1.0	-46.78	269.76	-1.97	-48.75
O=C(CSC1=NNC(=O)[N-]1)N1CC(C2CC2)C1C1CC1	REAL250005018274	0	37	-1.0	-44.65	324.19	3.69	-40.96
CC(C)=CCCC(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018275	0	38	-1.0	-43.47	328.83	2.37	-41.10
O=C(CSC1=NNC(=O)[N-]1)NC[C@H]1CCCO1	REAL250005018276	0	30	-1.0	-44.05	271.15	-1.82	-45.87
CC1=C(CCNC(=O)CSC2=NNC(=O)[N-]2)SC=N1	REAL250005018277	0	31	-1.0	-46.41	299.42	-0.63	-47.04
COC(C)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018278	0	32	-1.0	-44.71	288.75	-1.57	-46.28
CC[C@@H]1C[C@H]1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018279	0	32	-1.0	-42.81	288.36	0.85	-41.96
COC1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1C	REAL250005018280	0	36	-1.0	-44.03	303.85	0.71	-43.32
O=C(CSC1=NNC(=O)[N-]1)N1CCC(O)(C(F)F)C1	REAL250005018281	0	30	-1.0	-45.27	281.18	-2.25	-47.52
O=C(CSC1=NNC(=O)[N-]1)N1CC2CC1C(=O)O2	REAL250005018282	0	27	-1.0	-52.15	255.74	0.15	-52.00
O=C(CSC1=NNC(=O)[N-]1)NNC1=CC=NC=N1	REAL250005018283	0	26	-1.0	-44.00	256.90	-0.53	-44.53
CO[C@@H]1CCC[C@H]1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018284	0	33	-1.0	-44.90	291.23	-1.05	-45.95
CC(N(C)C(=O)CSC1=NNC(=O)[N-]1)C(C)(C)O	REAL250005018285	0	35	-1.0	-43.56	292.05	-0.74	-44.30
CC(C)(NC(=O)CSC1=NNC(=O)[N-]1)C1CCC1	REAL250005018286	0	35	-1.0	-42.38	289.41	1.53	-40.85
O=C(CSC1=NNC(=O)[N-]1)NC1CC12CCOCC2	REAL250005018287	0	34	-1.0	-43.63	295.51	-0.40	-44.03
CC1=CSC(CNC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005018288	0	29	-1.0	-42.64	285.81	0.62	-42.02
C=C[C@@H]1OCCC[C@H]1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018289	0	34	-1.0	-44.40	300.76	-0.43	-44.83
CC1C(O)CCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005018290	0	33	-1.0	-43.86	276.52	-1.64	-45.50
CCC(C)C(CNC(=O)CSC1=NNC(=O)[N-]1)OC	REAL250005018291	0	38	-1.0	-43.44	319.85	-0.51	-43.95
CCC1(NC(=O)CSC2=NNC(=O)[N-]2)CCCCC1	REAL250005018292	0	38	-1.0	-43.12	301.97	2.37	-40.75
CCC1(NC(=O)CSC2=NNC(=O)[N-]2)CCCC1	REAL250005018293	0	35	-1.0	-43.42	288.46	1.34	-42.08
CCN(C(=O)CSC1=NNC(=O)[N-]1)C1COC1	REAL250005018294	0	30	-1.0	-43.62	260.32	-1.14	-44.76
CC1=CC(CNC(=O)CSC2=NNC(=O)[N-]2)=CC=N1	REAL250005018295	0	31	-1.0	-44.15	290.44	-0.31	-44.46
C[N@@H+]1CC[C@@H]2CN(C(=O)CSC3=NNC(=O)[N-]3)C[C@@H]21	REAL250005018296	0	36	0.0	-70.09	292.05	1.30	-68.79
C[N@H+]1CC[C@@H]2CN(C(=O)CSC3=NNC(=O)[N-]3)C[C@@H]21	REAL250005018296	1	36	0.0	-68.85	298.18	1.69	-67.16
C[C@H]1COCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005018297	0	30	-1.0	-42.60	257.52	-0.73	-43.33
CCC(C)(CNC(=O)CSC1=NNC(=O)[N-]1)OC	REAL250005018298	0	35	-1.0	-43.49	295.98	-1.10	-44.59
O=C(CSC1=NNC(=O)[N-]1)N1C[C@@H]2C(=O)NC(=O)[C@@H]2C1	REAL250005018299	0	30	-1.0	-54.72	279.74	-2.96	-57.68
CC1(CO)CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018300	0	30	-1.0	-44.97	273.27	-2.50	-47.47
O=C(CSC1=NNC(=O)[N-]1)NC1=CC=CC2=NNN=C21	REAL250005018301	0	28	-1.0	-44.47	267.30	-2.00	-46.47
CC1=NOC(CNC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018302	0	30	-1.0	-48.28	280.26	-1.78	-50.06
CN1N=CC2=C1CN(C(=O)CSC1=NNC(=O)[N-]1)C2	REAL250005018303	0	30	-1.0	-44.54	279.29	0.11	-44.43
O=C(CSC1=NNC(=O)[N-]1)NC1CC2=CN=CN2C1	REAL250005018304	0	30	-1.0	-47.14	276.76	0.55	-46.59
CCN(C(=O)CSC1=NNC(=O)[N-]1)C1CC[NH+](C)CC1	REAL250005018305	0	41	0.0	-63.45	326.15	3.17	-60.28
O=C(CSC1=NNC(=O)[N-]1)N1C[C@@H](F)[C@@H](F)C1	REAL250005018306	0	26	-1.0	-49.59	249.51	0.43	-49.16
CC(C)OCCCN(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005018307	0	38	-1.0	-45.68	329.43	1.54	-44.14
CN1N=CC(CNC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005018308	0	28	-1.0	-45.90	270.81	-2.96	-48.86
O=C(CSC1=NNC(=O)[N-]1)N1CCC1C1CC1	REAL250005018309	0	30	-1.0	-45.85	273.97	1.64	-44.21
CC(CCCCO)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018310	0	35	-1.0	-44.99	309.71	-2.18	-47.17
CC(C)CC1(C)CCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005018311	0	41	-1.0	-44.93	317.94	3.89	-41.04
CCN1CC(NC(=O)CSC2=NNC(=O)[N-]2)CC1=O	REAL250005018312	0	33	-1.0	-49.04	298.94	-1.04	-50.08
CC1=CC=NC=C1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018313	0	31	-1.0	-44.13	286.37	-0.17	-44.30
COCC1(C)CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018314	0	36	-1.0	-45.73	311.03	0.51	-45.22
CCN(CC(C)OC)C(=O)CSC1=NNC(=O)[N-]1	REAL250005018315	0	35	-1.0	-42.46	303.75	0.80	-41.66
O=C(CSC1=NNC(=O)[N-]1)NC1CCN2C=CN=C12	REAL250005018316	0	30	-1.0	-54.37	276.96	-0.19	-54.56
O=C(CSC1=NNC(=O)[N-]1)NCC1=NNC(=O)C=C1	REAL250005018317	0	28	-1.0	-48.39	271.49	-3.40	-51.79
O=C(CSC1=NNC(=O)[N-]1)NC1=CC=CC(C2CC2)=N1	REAL250005018318	0	32	-1.0	-50.03	293.89	2.43	-47.60
O=C(CSC1=NNC(=O)[N-]1)N1CC2=CNN=C2C1	REAL250005018319	0	27	-1.0	-46.40	256.04	-1.14	-47.54
CC(C)C1(NC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005018320	0	32	-1.0	-43.90	278.57	0.33	-43.57
O=C(CSC1=NNC(=O)[N-]1)NCC=CC1CC1	REAL250005018321	0	30	-1.0	-42.77	280.52	0.84	-41.93
COC(C)(CNC(=O)CSC1=NNC(=O)[N-]1)C1CC1	REAL250005018322	0	36	-1.0	-42.78	301.72	-0.61	-43.39
CC(F)(F)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018323	0	25	-1.0	-43.14	247.84	-1.17	-44.31
CCC1=NOC=C1CN(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005018324	0	34	-1.0	-46.58	309.57	2.15	-44.43
O=C(CSC1=NNC(=O)[N-]1)NC1CC2CCC1CC2	REAL250005018325	0	36	-1.0	-42.86	294.17	1.60	-41.26
O=C(CSC1=NNC(=O)[N-]1)N1CCC2(CCCC2)CC1	REAL250005018326	0	39	-1.0	-42.58	309.48	3.15	-39.43
O=C(CSC1=NNC(=O)[N-]1)NC(CO)CC1CCC1	REAL250005018327	0	36	-1.0	-43.42	311.57	-1.50	-44.92
CC1=NC=CC(C(C)NC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005018328	0	33	-1.0	-44.71	304.57	-0.14	-44.85
CCC1(C)CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018329	0	32	-1.0	-44.22	280.46	1.34	-42.88
O=C(CSC1=NNC(=O)[N-]1)NCCC1=NN=CN1	REAL250005018330	0	28	-1.0	-54.39	269.44	-0.96	-55.35
O=C(CSC1=NNC(=O)[N-]1)NCCC1=NNC=N1	REAL250005018330	1	28	-1.0	-50.34	270.06	-1.35	-51.69
CCNC(=O)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018331	0	34	-1.0	-48.74	311.18	-4.33	-53.07
CN1C=NN=C1CCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018332	0	34	-1.0	-52.58	311.56	1.41	-51.17
O=C(CSC1=NNC(=O)[N-]1)N1CCCC1C1=NOC=N1	REAL250005018333	0	31	-1.0	-50.32	286.58	-1.64	-51.96
C[N@@H+]1CCC2CN(C(=O)CSC3=NNC(=O)[N-]3)CC2C1	REAL250005018334	0	39	0.0	-73.68	311.36	2.01	-71.67
C[N@H+]1CCC2CN(C(=O)CSC3=NNC(=O)[N-]3)CC2C1	REAL250005018334	1	39	0.0	-73.05	317.97	2.39	-70.66
CCC(NC(=O)CSC1=NNC(=O)[N-]1)C(F)F	REAL250005018335	0	28	-1.0	-46.13	265.15	-0.11	-46.24
CC(C)C(CO)O[N-]C(=O)CSC1=NNC(=O)[N-]1	REAL250005018336	0	32	-2.0	-98.56	293.45	-2.64	-101.20
O=C(CSC1=NNC(=O)[N-]1)NCC1CC(F)(F)C1	REAL250005018337	0	29	-1.0	-44.52	275.49	0.08	-44.44
CCC(NC(=O)CSC1=NNC(=O)[N-]1)C(N)=O	REAL250005018338	0	29	-1.0	-50.48	270.28	-4.15	-54.63
CC(C)OCCO[N-]C(=O)CSC1=NNC(=O)[N-]1	REAL250005018339	0	32	-2.0	-98.04	300.11	-0.65	-98.69
CC1(C)CCCC1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018340	0	38	-1.0	-42.67	313.08	1.41	-41.26
COC1=CC=NC=C1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018341	0	32	-1.0	-45.51	297.63	-1.58	-47.09
CC(CCO)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018342	0	35	-1.0	-45.05	304.25	-2.81	-47.86
CC1(F)CCCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018343	0	32	-1.0	-46.61	277.77	1.66	-44.95
COC(=O)[C@@H]1CCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005018344	0	32	-1.0	-50.63	289.58	1.68	-48.95
CCC1CN(C)CCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005018345	0	37	-1.0	-42.36	301.12	-0.30	-42.66
CCC1C[N@H+](C)CCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005018345	1	38	0.0	-71.06	296.46	1.56	-69.50
CCC1C[N@@H+](C)CCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005018345	1	38	0.0	-70.47	303.76	2.08	-68.39
O=C(CSC1=NNC(=O)[N-]1)N(C1CC1)C1COC1	REAL250005018346	0	31	-1.0	-45.52	261.10	-0.64	-46.16
CC[C@@H](NC(=O)CSC1=NNC(=O)[N-]1)C(N)=O	REAL250005018347	0	29	-1.0	-50.46	270.28	-4.15	-54.61
CCCC(CNC(=O)CSC1=NNC(=O)[N-]1)OC	REAL250005018348	0	35	-1.0	-43.48	308.66	-0.67	-44.15
CN(CC(C)(C)C#N)C(=O)CSC1=NNC(=O)[N-]1	REAL250005018349	0	32	-1.0	-45.50	280.56	1.45	-44.05
COCC1CCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005018350	0	30	-1.0	-46.84	272.16	-0.56	-47.40
CC(C)C1=NN=C(CNC(=O)CSC2=NNC(=O)[N-]2)N1	REAL250005018351	0	34	-1.0	-47.69	310.69	-0.66	-48.35
CC(C)C1=NC(CNC(=O)CSC2=NNC(=O)[N-]2)=NN1	REAL250005018351	1	34	-1.0	-46.05	311.14	-1.10	-47.15
CC(NC(=O)CSC1=NNC(=O)[N-]1)C1=CC(=O)NC=C1	REAL250005018352	0	32	-1.0	-53.47	296.85	-1.49	-54.96
COC(CNC(=O)CSC1=NNC(=O)[N-]1)C1CC1	REAL250005018353	0	33	-1.0	-43.31	295.38	-0.55	-43.86
O=C(CSC1=NNC(=O)[N-]1)NC1CCN(O)C1=O	REAL250005018354	0	28	-1.0	-53.89	267.28	-4.28	-58.17
CCN(CC(C)=O)C(=O)CSC1=NNC(=O)[N-]1	REAL250005018355	0	30	-1.0	-49.19	275.77	1.14	-48.05
CCC1=NN=C(CNC(=O)CSC2=NNC(=O)[N-]2)N1	REAL250005018356	0	31	-1.0	-48.35	291.41	-1.23	-49.58
CCC1=NC(CNC(=O)CSC2=NNC(=O)[N-]2)=NN1	REAL250005018356	1	31	-1.0	-46.80	291.99	-1.62	-48.42
O=C(CSC1=NNC(=O)[N-]1)NCC1=NN=C(C2CC2)N1	REAL250005018357	0	32	-1.0	-48.00	300.34	-0.34	-48.34
O=C(CSC1=NNC(=O)[N-]1)NCC1=NNC(C2CC2)=N1	REAL250005018357	1	32	-1.0	-46.33	300.81	-0.74	-47.07
CCC1=NC(C)=C(CNC(=O)CSC2=NNC(=O)[N-]2)O1	REAL250005018358	0	34	-1.0	-44.60	313.49	-2.25	-46.85
CCC1(CC)CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018359	0	35	-1.0	-44.24	296.75	1.89	-42.35
COC1(C)CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005018360	0	36	-1.0	-42.93	296.35	0.52	-42.41
CC(C)(CCNC(=O)CSC1=NNC(=O)[N-]1)C1CC1	REAL250005018361	0	38	-1.0	-42.88	314.47	1.51	-41.37
O=C(CSC1=NNC(=O)[N-]1)N1CC(O)(CO)C1	REAL250005018362	0	28	-1.0	-48.85	264.40	-6.02	-54.87
O=C(CSC1=NNC(=O)[N-]1)N1CCOC2=CC=NC=C21	REAL250005018363	0	30	-1.0	-45.99	270.80	-0.15	-46.14
CC(C)(C)C(C)(C)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018364	0	40	-1.0	-42.58	312.10	1.17	-41.41
C=CCC(C)(C)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018365	0	35	-1.0	-42.47	300.58	1.16	-41.31
CN(C(=O)CSC1=NNC(=O)[N-]1)C(C)(C)C(N)=O	REAL250005018366	0	32	-1.0	-49.97	278.43	-2.66	-52.63
O=C(CSC1=NNC(=O)[N-]1)N1CCOCCN1	REAL250005018367	0	29	-1.0	-45.78	256.57	-2.13	-47.91
CC(NC(=O)CSC1=NNC(=O)[N-]1)C1=NC=CC(N)=N1	REAL250005018368	0	32	-1.0	-46.36	298.64	-2.31	-48.67
COCC1(O)CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018369	0	31	-1.0	-47.37	286.65	-3.67	-51.04
C=CCN(CCC#N)C(=O)CSC1=NNC(=O)[N-]1	REAL250005018370	0	30	-1.0	-47.14	286.94	1.99	-45.15
C[C@@H](NC(=O)CSC1=NNC(=O)[N-]1)C1=NC=CN1	REAL250005018371	0	29	-1.0	-45.55	272.88	-1.55	-47.10
CC1=C(CN(C)C(=O)CSC2=NNC(=O)[N-]2)OC=C1	REAL250005018372	0	32	-1.0	-44.26	289.74	1.75	-42.51
CC1(C)C(O)CCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005018373	0	33	-1.0	-46.12	282.00	-1.58	-47.70
CC1=CC=NC(CNC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005018374	0	31	-1.0	-45.01	290.41	-0.33	-45.34
CCN(CC(C)(C)C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005018375	0	37	-1.0	-43.39	301.25	2.73	-40.66
O=C(CSC1=NNC(=O)[N-]1)[N-]OCCC1CC1	REAL250005018376	0	29	-2.0	-94.49	277.48	0.71	-93.78
O=C(CSC1=NNC(=O)[N-]1)NC(CO)C1=CC=CC=N1	REAL250005018377	0	32	-1.0	-45.15	297.55	-2.97	-48.12
O=C(CSC1=NNC(=O)[N-]1)NC(CCO)C(F)F	REAL250005018378	0	29	-1.0	-46.78	276.57	-3.46	-50.24
CC(=O)CN(C(=O)CSC1=NNC(=O)[N-]1)C(C)C	REAL250005018379	0	33	-1.0	-48.53	287.64	1.54	-46.99
CC(C)N1C=C(CNC(=O)CSC2=NNC(=O)[N-]2)N=N1	REAL250005018380	0	34	-1.0	-48.34	311.01	-1.28	-49.62
CC(F)(F)CCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018381	0	31	-1.0	-44.79	289.65	0.29	-44.50
CC(C)(CO)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018382	0	35	-1.0	-45.32	300.11	-2.93	-48.25
CC(CCCO)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018383	0	35	-1.0	-44.79	305.56	-2.58	-47.37
O=C(CSC1=NNC(=O)[N-]1)NC1CCCSC1	REAL250005018384	0	30	-1.0	-45.27	276.55	0.24	-45.03
O=C(CSC1=NNC(=O)[N-]1)N1C[C@H]2[C@H](CO)[C@H]2C1	REAL250005018385	0	31	-1.0	-44.87	280.42	-1.68	-46.55
CCOC1CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018386	0	30	-1.0	-43.87	277.14	-0.54	-44.41
O=C(CSC1=NNC(=O)[N-]1)NNC(=O)CC1CC1	REAL250005018387	0	30	-1.0	-44.78	282.30	-1.15	-45.93
CC1(F)CC(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018388	0	29	-1.0	-43.16	267.18	-0.09	-43.25
O=C(CSC1=NNC(=O)[N-]1)N1C[C@@H]2C3C=CC(C3)[C@@H]2C1	REAL250005018389	0	35	-1.0	-46.22	284.96	3.43	-42.79
O=C(CSC1=NNC(=O)[N-]1)NC1CCCN(O)C1=O	REAL250005018390	0	31	-1.0	-53.03	281.41	-2.53	-55.56
CC(CO)(CO)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018391	0	33	-1.0	-45.37	290.12	-6.34	-51.71
CC1C([NH+](C)C)CCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005018392	0	38	0.0	-71.08	304.40	1.71	-69.37
O=C(CSC1=NNC(=O)[N-]1)N1CCOC(F)(F)C1	REAL250005018393	0	27	-1.0	-44.26	254.77	-1.15	-45.41
CC1(C)OCCC1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018394	0	33	-1.0	-42.10	286.72	-0.87	-42.97
COC[C@@H](C(N)=O)N(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005018395	0	33	-1.0	-47.94	292.51	-3.86	-51.80
O=C(CSC1=NNC(=O)[N-]1)NC1=CC2=C(C=N1)CCC2	REAL250005018396	0	32	-1.0	-48.51	289.59	2.33	-46.18
CC1CCCC1(O)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018397	0	36	-1.0	-43.77	301.65	-2.08	-45.85
CC1=NC=CN=C1CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018398	0	33	-1.0	-48.12	302.42	-1.57	-49.69
CCC(CO)N(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005018399	0	32	-1.0	-43.66	276.14	-1.42	-45.08
O=C(CSC1=NNC(=O)[N-]1)N1CC2=CN=CN=C2C1	REAL250005018400	0	28	-1.0	-44.03	266.23	0.41	-43.62
CC1=NOC=C1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018401	0	28	-1.0	-44.98	270.76	-1.15	-46.13
COCOCCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018402	0	33	-1.0	-44.91	302.23	-2.19	-47.10
CCN1C=CN=C1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018403	0	32	-1.0	-45.96	295.69	0.07	-45.89
CCN1C=CN=C1C(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018404	0	35	-1.0	-45.18	315.71	0.83	-44.35
CCCN(CC(N)=O)C(=O)CSC1=NNC(=O)[N-]1	REAL250005018405	0	32	-1.0	-51.22	291.88	-1.87	-53.09
CC1=NC(NC(=O)CSC2=NNC(=O)[N-]2)=NN1C	REAL250005018406	0	28	-1.0	-51.48	267.88	1.49	-49.99
O=C(CSC1=NNC(=O)[N-]1)NNC1=NC=NC=C1F	REAL250005018407	0	26	-1.0	-43.25	262.53	-0.46	-43.71
C[N@@H+]1CCC2(CCN(C(=O)CSC3=NNC(=O)[N-]3)C2)C1	REAL250005018408	0	39	0.0	-70.65	319.50	2.20	-68.45
C[N@H+]1CCC2(CCN(C(=O)CSC3=NNC(=O)[N-]3)C2)C1	REAL250005018408	1	39	0.0	-70.47	318.24	2.19	-68.28
O=C(CSC1=NNC(=O)[N-]1)N1CC2(C1)CCCCC2	REAL250005018409	0	36	-1.0	-44.37	303.31	2.55	-41.82
CN1N=CC(CCCNC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005018410	0	34	-1.0	-47.92	313.80	-1.44	-49.36
CC(C)(C)C1CC(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018411	0	38	-1.0	-42.76	314.63	1.55	-41.21
O=C(CSC1=NNC(=O)[N-]1)N1CC(C2CCCCC2)C1	REAL250005018412	0	39	-1.0	-43.87	325.25	3.24	-40.63
CCC(C)CO[N-]C(=O)CSC1=NNC(=O)[N-]1	REAL250005018413	0	31	-2.0	-95.11	284.19	0.45	-94.66
CSC1CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018414	0	30	-1.0	-43.20	282.02	1.38	-41.82
CC(CNC(=O)CSC1=NNC(=O)[N-]1)C[NH+](C)C	REAL250005018415	0	37	0.0	-66.84	308.94	0.67	-66.17
O=C(CSC1=NNC(=O)[N-]1)N1CC2C3CCC(C3)C2C1	REAL250005018416	0	37	-1.0	-43.26	293.49	2.64	-40.62
CCC1CCCCC1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018417	0	41	-1.0	-42.93	324.45	2.07	-40.86
CN(CC(C)(C)CO)C(=O)CSC1=NNC(=O)[N-]1	REAL250005018418	0	35	-1.0	-45.95	290.62	-1.36	-47.31
CC(C)C1N(C(=O)CSC2=NNC(=O)[N-]2)CC12CCC2	REAL250005018419	0	39	-1.0	-44.89	325.11	3.37	-41.52
O=C(CSC1=NNC(=O)[N-]1)N1CC(C2CC2)C1	REAL250005018420	0	30	-1.0	-43.93	275.10	1.65	-42.28
COC1(CCNC(=O)CSC2=NNC(=O)[N-]2)CCC1	REAL250005018421	0	36	-1.0	-45.03	309.66	-0.66	-45.69
O=C(CSC1=NNC(=O)[N-]1)NC1(CCO)CC1	REAL250005018422	0	30	-1.0	-46.23	276.86	-3.25	-49.48
CC(F)(F)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018423	0	28	-1.0	-46.90	268.15	-0.50	-47.40
CCC1C(CO)CCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005018424	0	36	-1.0	-44.36	303.23	-1.22	-45.58
CC1=C(CNC(=O)CSC2=NNC(=O)[N-]2)SN=N1	REAL250005018425	0	27	-1.0	-44.50	273.11	-2.00	-46.50
O=C(CSC1=NNC(=O)[N-]1)N1CCCC(CO)CC1	REAL250005018426	0	36	-1.0	-45.18	297.65	-0.61	-45.79
O=C(CSC1=NNC(=O)[N-]1)N1CCC(N2C=CC=N2)C1	REAL250005018427	0	33	-1.0	-45.53	296.95	0.92	-44.61
CC(C)C1N(C(=O)CSC2=NNC(=O)[N-]2)CC1(C)C	REAL250005018428	0	38	-1.0	-45.40	310.68	3.05	-42.35
CN1C=NC(NC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005018429	0	25	-1.0	-50.73	247.37	1.83	-48.90
O=C(CSC1=NNC(=O)[N-]1)NCC1=CCCCC1	REAL250005018430	0	33	-1.0	-42.48	289.83	1.07	-41.41
COC1(CNC(=O)CSC2=NNC(=O)[N-]2)CCCC1	REAL250005018431	0	36	-1.0	-42.44	304.78	-0.61	-43.05
O=C(CSC1=NNC(=O)[N-]1)NC1(CF)CCOCC1	REAL250005018432	0	33	-1.0	-43.34	283.39	-0.85	-44.19
O=C(CSC1=NNC(=O)[N-]1)N1CCCC(O)CC1	REAL250005018433	0	33	-1.0	-46.41	278.26	-1.28	-47.69
C[C@H]1CN(C(=O)CSC2=NNC(=O)[N-]2)CCO1	REAL250005018434	0	30	-1.0	-42.91	264.11	-0.62	-43.53
CCN1N=CN(NC(=O)CSC2=NNC(=O)[N-]2)C1=O	REAL250005018435	0	29	-1.0	-48.92	283.15	0.48	-48.44
O=C(CSC1=NNC(=O)[N-]1)NCC=CC1=CC=CN=C1	REAL250005018436	0	32	-1.0	-46.03	299.87	0.37	-45.66
CN(C(=O)CSC1=NNC(=O)[N-]1)C1CCC(=O)N(C)C1	REAL250005018437	0	36	-1.0	-47.50	306.25	0.38	-47.12
CC1=C(NC(=O)CSC2=NNC(=O)[N-]2)C(=O)NN1	REAL250005018438	0	27	-1.0	-59.40	263.56	-4.02	-63.42
CC1=C(NC(=O)CSC2=NNC(=O)[N-]2)C(=O)N[N-]1	REAL250005018438	1	26	-2.0	-92.89	260.14	-4.14	-97.03
CCC(NC(=O)CSC1=NNC(=O)[N-]1)C(C)(C)O	REAL250005018439	0	35	-1.0	-45.05	293.36	-2.40	-47.45
C#CC[N@H+](C)CCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018440	0	36	0.0	-70.99	318.69	1.13	-69.86
C#CC[N@@H+](C)CCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018440	1	36	0.0	-70.98	318.70	1.13	-69.85
C[C@@H]1CN(C(=O)CSC2=NNC(=O)[N-]2)C[C@H](C)N1C	REAL250005018441	0	37	-1.0	-42.58	301.46	-0.39	-42.97
C[C@@H]1CN(C(=O)CSC2=NNC(=O)[N-]2)C[C@H](C)[N@H+]1C	REAL250005018441	1	38	0.0	-65.09	304.08	1.82	-63.27
C[C@@H]1CN(C(=O)CSC2=NNC(=O)[N-]2)C[C@H](C)[N@@H+]1C	REAL250005018441	1	38	0.0	-65.43	297.73	1.42	-64.01
O=C(CSC1=NNC(=O)[N-]1)N1CCC(O)C12CCCC2	REAL250005018442	0	37	-1.0	-46.17	304.15	-0.33	-46.50
CCC(CC)(CNC(=O)CSC1=NNC(=O)[N-]1)OC	REAL250005018443	0	38	-1.0	-43.11	310.44	-0.70	-43.81
O=C(CSC1=NNC(=O)[N-]1)[N-]OC1=CC=CC=C1	REAL250005018444	0	26	-2.0	-98.76	262.40	1.11	-97.65
C#CCC(CO)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018445	0	28	-1.0	-44.85	271.77	-3.23	-48.08
O=C(CSC1=NNC(=O)[N-]1)N[C@@H]1COC(=O)C1	REAL250005018446	0	26	-1.0	-46.36	251.13	-1.51	-47.87
CCOCC(C)(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018447	0	35	-1.0	-43.46	301.32	-0.70	-44.16
O=C(CSC1=NNC(=O)[N-]1)N1CC2(C1)CCOC2	REAL250005018448	0	31	-1.0	-45.63	278.08	-0.75	-46.38
CCN(C(=O)CSC1=NNC(=O)[N-]1)[C@@H](C)CO	REAL250005018449	0	32	-1.0	-43.65	270.00	-1.68	-45.33
O=C(CSC1=NNC(=O)[N-]1)NCCC1=CNN=C1	REAL250005018450	0	29	-1.0	-47.85	275.30	-1.91	-49.76
COCC(C)(C)N(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005018451	0	35	-1.0	-43.81	293.08	0.11	-43.70
CC1(C)CC1(C#N)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018452	0	30	-1.0	-49.75	280.44	-0.03	-49.78
CCOC1CC(N(C)C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018453	0	36	-1.0	-46.73	308.92	0.89	-45.84
CC(C)C1=C(NC(=O)CSC2=NNC(=O)[N-]2)N=CS1	REAL250005018454	0	31	-1.0	-47.28	294.98	1.43	-45.85
O=C(CSC1=NNC(=O)[N-]1)N(C1CCC1)C1CCC1	REAL250005018455	0	36	-1.0	-42.83	287.85	2.47	-40.36
O=C(CSC1=NNC(=O)[N-]1)NCC1=CCCOC1	REAL250005018456	0	31	-1.0	-43.55	280.93	-1.34	-44.89
O=C(CSC1=NNC(=O)[N-]1)NCC1CCCSC1	REAL250005018457	0	33	-1.0	-43.61	296.13	1.00	-42.61
CCC(CC)N(CC)C(=O)CSC1=NNC(=O)[N-]1	REAL250005018458	0	37	-1.0	-43.93	300.61	3.24	-40.69
CN1N=C(NC(=O)CSC2=NNC(=O)[N-]2)C=C1C1CC1	REAL250005018459	0	33	-1.0	-46.58	300.27	1.44	-45.14
COC[C@H](CO)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018460	0	30	-1.0	-44.05	275.15	-4.04	-48.09
CC1CC(NC(=O)CSC2=NNC(=O)[N-]2)C(=O)O1	REAL250005018461	0	29	-1.0	-52.01	272.14	-0.81	-52.82
CCOCC(C)(C)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018462	0	38	-1.0	-42.77	324.88	0.24	-42.53
CC(C)[C@@H](NC(=O)CSC1=NNC(=O)[N-]1)C(N)=O	REAL250005018463	0	32	-1.0	-48.16	286.84	-3.56	-51.72
O=C(CSC1=NNC(=O)[N-]1)NC1=CC(C2CC2)=CC=N1	REAL250005018464	0	32	-1.0	-47.67	293.59	2.53	-45.14
O=C(CSC1=NNC(=O)[N-]1)N1CCC2=C(C1)N=CN2	REAL250005018465	0	30	-1.0	-47.86	269.80	0.69	-47.17
O=C(CSC1=NNC(=O)[N-]1)N1CCC2=C(C1)NC=N2	REAL250005018465	1	30	-1.0	-47.24	269.83	0.69	-46.55
O=C(CSC1=NNC(=O)[N-]1)NC1=NN=C2NC=NN12	REAL250005018466	0	25	-1.0	-57.51	251.04	4.12	-53.39
O=C(CSC1=NNC(=O)[N-]1)NCC1=CNC(=O)N1	REAL250005018467	0	27	-1.0	-49.90	263.41	-4.47	-54.37
CN1N=NC=C1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018468	0	28	-1.0	-46.52	268.68	-2.80	-49.32
O=C(CSC1=NNC(=O)[N-]1)N1CCC1C(F)(F)F	REAL250005018469	0	26	-1.0	-48.17	255.82	0.55	-47.62
COCCOCCN(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005018470	0	36	-1.0	-44.10	318.99	-0.61	-44.71
O=C(CSC1=NNC(=O)[N-]1)NC1(C(F)F)CCCC1	REAL250005018471	0	32	-1.0	-46.61	281.90	0.69	-45.92
O=C(CSC1=NNC(=O)[N-]1)NCCCC1=CC(=O)NN1	REAL250005018472	0	33	-1.0	-54.74	306.86	-3.10	-57.84
COCC(C)(C)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018473	0	35	-1.0	-42.89	303.02	-0.73	-43.62
CC1=C(CNC(=O)CSC2=NNC(=O)[N-]2)OC=C1	REAL250005018474	0	29	-1.0	-43.76	275.24	-0.39	-44.15
O=C(CSC1=NNC(=O)[N-]1)NCCC1(F)CCC1	REAL250005018475	0	32	-1.0	-45.66	289.44	0.68	-44.98
CC1(CNC(=O)CSC2=NNC(=O)[N-]2)CCCCC1	REAL250005018476	0	38	-1.0	-42.38	306.01	1.68	-40.70
CN(CC(Cl)Cl)C(=O)CSC1=NNC(=O)[N-]1	REAL250005018477	0	25	-1.0	-44.79	255.45	1.06	-43.73
C=CCN(C(=O)CSC1=NNC(=O)[N-]1)C1=CC=CC=C1	REAL250005018478	0	33	-1.0	-44.50	303.38	3.93	-40.57
O=C(CSC1=NNC(=O)[N-]1)N(CC(F)(F)F)C1CC1	REAL250005018479	0	29	-1.0	-43.59	274.07	1.72	-41.87
CN(CC1=NN=CN1C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005018480	0	31	-1.0	-46.05	281.14	2.04	-44.01
CC1=NN=C(N(C)C(=O)CSC2=NNC(=O)[N-]2)S1	REAL250005018481	0	27	-1.0	-51.99	267.64	0.49	-51.50
CC1CN(C(=O)CSC2=NNC(=O)[N-]2)CCC1(F)F	REAL250005018482	0	32	-1.0	-42.30	282.29	1.69	-40.61
CC(C)[N@@H+](C)C[C@H](C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018483	0	40	0.0	-65.10	321.25	2.07	-63.03
CC(C)[N@H+](C)C[C@H](C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018483	1	40	0.0	-64.82	325.12	1.52	-63.30
CCN(C(=O)CSC1=NNC(=O)[N-]1)C(C)C(C)C	REAL250005018484	0	37	-1.0	-43.71	296.05	2.69	-41.02
COC1=CC(NC(=O)CSC2=NNC(=O)[N-]2)=CC=N1	REAL250005018485	0	29	-1.0	-43.68	275.22	-2.55	-46.23
O=C(CSC1=NNC(=O)[N-]1)N1C2CCCC1COC2	REAL250005018486	0	34	-1.0	-43.34	279.00	0.75	-42.59
NC(=O)CC1CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018487	0	33	-1.0	-53.91	294.09	-2.36	-56.27
CNC(=O)[C@H](C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018488	0	29	-1.0	-46.42	271.09	-3.66	-50.08
CC(C)(CNC(=O)CSC1=NNC(=O)[N-]1)OCCO	REAL250005018489	0	36	-1.0	-46.35	312.05	-3.98	-50.33
O=C(CSC1=NNC(=O)[N-]1)N1CCN2C=NC=C2C1	REAL250005018490	0	30	-1.0	-46.58	270.73	1.71	-44.87
O=C(CSC1=NNC(=O)[N-]1)NC1CCC2=C(C1)N=CN2	REAL250005018491	0	33	-1.0	-51.88	294.06	0.16	-51.72
O=C(CSC1=NNC(=O)[N-]1)NC1CCC2=C(C1)NC=N2	REAL250005018491	1	33	-1.0	-47.83	294.06	0.16	-47.67
O=C(CSC1=NNC(=O)[N-]1)N1CCCC2=C(C=CO2)C1	REAL250005018492	0	33	-1.0	-46.06	288.79	2.09	-43.97
CC1(C)CN(C(=O)CSC2=NNC(=O)[N-]2)C1C1CC1	REAL250005018493	0	36	-1.0	-44.33	308.23	2.75	-41.58
O=C(CSC1=NNC(=O)[N-]1)N1CC2(CCC2)C1C1CC1	REAL250005018494	0	37	-1.0	-44.84	320.99	3.37	-41.47
CC(C)(CCC#N)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018495	0	35	-1.0	-49.09	306.50	1.05	-48.04
O=C(CSC1=NNC(=O)[N-]1)NC(CO)C1CCCC1	REAL250005018496	0	36	-1.0	-42.91	301.37	-1.31	-44.22
CCC(CNC(=O)CSC1=NNC(=O)[N-]1)OC	REAL250005018497	0	32	-1.0	-43.54	286.34	-1.48	-45.02
CC1(NC(=O)CSC2=NNC(=O)[N-]2)CCOC1=O	REAL250005018498	0	29	-1.0	-54.66	263.44	-0.33	-54.99
O=C(CSC1=NNC(=O)[N-]1)N1CC2=CC=CC=C2CO1	REAL250005018499	0	31	-1.0	-43.35	284.79	2.18	-41.17
O=C(CSC1=NNC(=O)[N-]1)[N-]OCC=CCl	REAL250005018500	0	23	-2.0	-91.49	254.15	-0.47	-91.96
N#CC1=CC=C(CNC(=O)CSC2=NNC(=O)[N-]2)N=C1	REAL250005018501	0	29	-1.0	-46.61	289.80	-0.59	-47.20
CCCCC(C)N(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005018502	0	37	-1.0	-44.04	311.77	3.13	-40.91
CC(CC(F)F)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018503	0	28	-1.0	-44.70	265.91	0.11	-44.59
C=CCCCCCCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018504	0	41	-1.0	-43.09	355.84	3.06	-40.03
NC1=NNC(CCNC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005018505	0	30	-1.0	-50.98	285.44	-1.77	-52.75
O=C(CSC1=NNC(=O)[N-]1)NC1CCCC1(F)F	REAL250005018506	0	29	-1.0	-43.34	269.13	0.19	-43.15
O=C(CSC1=NNC(=O)[N-]1)N1CCC(C2CC2)CC1	REAL250005018507	0	36	-1.0	-42.87	302.36	3.12	-39.75
O=C(CSC1=NNC(=O)[N-]1)NC(C1CC1)C(F)(F)F	REAL250005018508	0	29	-1.0	-43.58	277.54	0.40	-43.18
C=C(CNC(=O)CSC1=NNC(=O)[N-]1)C1=CC=CC=C1	REAL250005018509	0	33	-1.0	-43.79	307.35	2.07	-41.72
O=C(CSC1=NNC(=O)[N-]1)NC1CC(C(F)(F)F)C1	REAL250005018510	0	29	-1.0	-43.66	279.29	0.24	-43.42
O=C(CSC1=NNC(=O)[N-]1)N1CCOCC(F)(F)C1	REAL250005018511	0	30	-1.0	-41.76	267.63	0.23	-41.53
COCCN(CC#N)C(=O)CSC1=NNC(=O)[N-]1	REAL250005018512	0	30	-1.0	-46.59	284.37	-0.10	-46.69
C[NH+](C)CC(C)(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018513	0	37	0.0	-69.30	296.31	1.38	-67.92
O=C(CSC1=NNC(=O)[N-]1)NC(C1CC1)C1CCC1	REAL250005018514	0	36	-1.0	-43.40	309.16	2.82	-40.58
CC1CCCCC1(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018515	0	38	-1.0	-42.85	297.10	1.39	-41.46
CNC(=S)N(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018516	0	28	-1.0	-53.42	275.67	-0.41	-53.83
CC1=NNC(C)=C1C(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018517	0	35	-1.0	-45.16	306.71	-0.72	-45.88
CC(O)CN(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018518	0	31	-1.0	-48.07	283.28	-3.80	-51.87
CC(=O)C1(NC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005018519	0	28	-1.0	-49.15	267.25	-0.95	-50.10
CC[N@@H+]1CCCN(C(=O)CSC2=NNC(=O)[N-]2)C(C)C1	REAL250005018520	0	41	0.0	-64.72	321.28	3.41	-61.31
CC[N@H+]1CCCN(C(=O)CSC2=NNC(=O)[N-]2)C(C)C1	REAL250005018520	1	41	0.0	-65.65	317.44	3.31	-62.34
O=C(CSC1=NNC(=O)[N-]1)NCC1COCO1	REAL250005018521	0	28	-1.0	-45.45	261.52	-3.49	-48.94
CC[C@H](NC(=O)CSC1=NNC(=O)[N-]1)C1=CC=CC=N1	REAL250005018522	0	34	-1.0	-44.22	309.62	0.76	-43.46
O=C(CSC1=NNC(=O)[N-]1)NCC1=CC(=O)C=CN1	REAL250005018523	0	29	-1.0	-55.68	278.45	-1.61	-57.29
O=C(CSC1=NNC(=O)[N-]1)NCC1(C2CCC2)CCC1	REAL250005018524	0	39	-1.0	-42.34	317.00	2.58	-39.76
CC(C)(CNC(=O)CSC1=NNC(=O)[N-]1)C1=CCCC1	REAL250005018525	0	39	-1.0	-43.14	325.20	2.44	-40.70
O=C(CSC1=NNC(=O)[N-]1)N1CCCC1CCO	REAL250005018526	0	33	-1.0	-48.02	287.23	-1.70	-49.72
CCNC(=O)C(C)(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018527	0	35	-1.0	-44.50	304.87	-2.15	-46.65
O=C(CSC1=NNC(=O)[N-]1)NCCC1CC(F)(F)C1	REAL250005018528	0	32	-1.0	-45.70	296.98	0.86	-44.84
CC1(CNC(=O)CSC2=NNC(=O)[N-]2)CCC(=O)N1	REAL250005018529	0	33	-1.0	-49.04	294.00	-2.65	-51.69
COCC1(NC(=O)CSC2=NNC(=O)[N-]2)CCOC1	REAL250005018530	0	34	-1.0	-43.89	296.51	-3.04	-46.93
CC1=CN=C(CCNC(=O)CSC2=NNC(=O)[N-]2)C=N1	REAL250005018531	0	33	-1.0	-48.58	306.06	-1.42	-50.00
C[N@H+](CCCCNC(=O)CSC1=NNC(=O)[N-]1)C1CC1	REAL250005018532	0	41	0.0	-67.19	344.25	2.10	-65.09
C[N@@H+](CCCCNC(=O)CSC1=NNC(=O)[N-]1)C1CC1	REAL250005018532	1	41	0.0	-67.18	344.25	2.09	-65.09
CC1=CC=C(CCNC(=O)CSC2=NNC(=O)[N-]2)N=C1	REAL250005018533	0	34	-1.0	-47.68	311.10	0.49	-47.19
CCC1=CC=CC(N(C)C(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005018534	0	35	-1.0	-44.73	312.92	3.92	-40.81
O=C(CSC1=NNC(=O)[N-]1)N[C@@H]1CCC[C@H]1O	REAL250005018535	0	30	-1.0	-46.16	268.97	-3.34	-49.50
CCC(C)(C)OCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018536	0	38	-1.0	-43.81	320.60	-0.30	-44.11
O=C(CSC1=NNC(=O)[N-]1)NC[C@H]1CCC[C@@H]1O	REAL250005018537	0	33	-1.0	-44.51	290.68	-2.81	-47.32
CC1CCC(CNC(=O)CSC2=NNC(=O)[N-]2)O1	REAL250005018538	0	33	-1.0	-44.08	292.06	-1.08	-45.16
CC(CC(C)(C)C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018539	0	37	-1.0	-43.31	306.15	2.05	-41.26
O=C(CSC1=NNC(=O)[N-]1)NNC1=CC=CC=C1	REAL250005018540	0	28	-1.0	-42.87	264.77	0.35	-42.52
COC1(C)CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018541	0	33	-1.0	-44.06	283.74	-0.44	-44.50
CC(C)C1(C)CC1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018542	0	35	-1.0	-42.85	299.96	1.21	-41.64
CO[C@@H]1COC[C@@H]1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018543	0	31	-1.0	-44.09	279.85	-3.18	-47.27
O=C(CSC1=NNC(=O)[N-]1)N1CC2=CC=CC(F)=C2C1	REAL250005018544	0	30	-1.0	-44.20	283.16	2.47	-41.73
COC(=O)C(F)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018545	0	28	-1.0	-47.15	276.10	-1.24	-48.39
CC(C)[C@@H]1C[C@H]1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018546	0	32	-1.0	-42.98	286.00	0.69	-42.29
O=C(CSC1=NNC(=O)[N-]1)N1C2CCC1COC2	REAL250005018547	0	31	-1.0	-43.62	268.54	-0.05	-43.67
CC1CCC(C)(C)N1C(=O)CSC1=NNC(=O)[N-]1	REAL250005018548	0	35	-1.0	-44.19	282.86	1.87	-42.32
O=C(CSC1=NNC(=O)[N-]1)[N-]OCC1=CC=CC=N1	REAL250005018549	0	28	-2.0	-98.15	277.04	-0.43	-98.58
COC1CC(NC(=O)CSC2=NNC(=O)[N-]2)C12CCC2	REAL250005018550	0	37	-1.0	-45.30	319.14	0.22	-45.08
C[N@@H+]1CCCC(CCNC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018551	0	41	0.0	-70.31	327.59	1.16	-69.15
C[N@H+]1CCCC(CCNC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018551	1	41	0.0	-70.25	327.58	1.16	-69.09
CN(C(=O)CSC1=NNC(=O)[N-]1)C1CC(C)(C)C1	REAL250005018552	0	35	-1.0	-43.88	285.52	2.63	-41.25
CC(C)O[C@H]1C[C@@H](NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018553	0	36	-1.0	-43.44	316.96	-0.03	-43.47
CCO[C@H]1C[C@@H](NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018554	0	33	-1.0	-43.55	296.21	-0.80	-44.35
CC1=CC=C(CNC(=O)CSC2=NNC(=O)[N-]2)N=C1C	REAL250005018555	0	34	-1.0	-45.48	307.58	0.17	-45.31
O=C(CSC1=NNC(=O)[N-]1)NCCC1CC2CCC1O2	REAL250005018556	0	37	-1.0	-44.56	313.00	-0.22	-44.78
CC(C)(CC#N)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018557	0	32	-1.0	-47.15	288.45	0.25	-46.90
C[C@H](NC(=O)CSC1=NNC(=O)[N-]1)C1=CN=CC(F)=C1	REAL250005018558	0	31	-1.0	-43.84	292.78	-0.04	-43.88
CC1=CC=CC(C(C)NC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005018559	0	35	-1.0	-43.37	312.84	2.35	-41.02
CC(C)C[C@@H]1C[C@H]1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018560	0	35	-1.0	-42.89	305.85	1.44	-41.45
O=C(CSC1=NNC(=O)[N-]1)NC1(C2CCC2)CCC1	REAL250005018561	0	36	-1.0	-43.79	297.83	1.59	-42.20
CC(NC(=O)CSC1=NNC(=O)[N-]1)C(F)F	REAL250005018562	0	25	-1.0	-42.85	246.01	-1.12	-43.97
C=COC1=CC=C(NC(=O)CSC2=NNC(=O)[N-]2)C=C1	REAL250005018563	0	31	-1.0	-44.53	289.49	1.03	-43.50
CCCC(O)C(CO)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018564	0	36	-1.0	-43.68	313.00	-3.55	-47.23
O=C(CSC1=NNC(=O)[N-]1)N1CC(O)C(CO)C1	REAL250005018565	0	31	-1.0	-47.66	279.75	-5.69	-53.35
O=C(CSC1=NNC(=O)[N-]1)N1CCC[C@@H]2COC[C@@H]21	REAL250005018566	0	34	-1.0	-43.15	282.92	0.31	-42.84
C#CCC(NC(=O)CSC1=NNC(=O)[N-]1)C(=O)OC	REAL250005018567	0	30	-1.0	-44.48	288.70	-0.05	-44.53
COC1CCC(NC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005018568	0	36	-1.0	-44.20	304.31	-0.06	-44.26
CC(NC(=O)CSC1=NNC(=O)[N-]1)C1=NN(C)C=C1	REAL250005018569	0	32	-1.0	-46.29	296.35	-0.56	-46.85
O=C(CSC1=NNC(=O)[N-]1)NC1CCC[C@@H]2C[C@@H]21	REAL250005018570	0	33	-1.0	-42.73	282.37	1.45	-41.28
CC1=NC=C(CNC(=O)CSC2=NNC(=O)[N-]2)O1	REAL250005018571	0	28	-1.0	-45.02	271.36	-3.57	-48.59
CC(C)(NC(=O)CSC1=NNC(=O)[N-]1)C(F)(F)F	REAL250005018572	0	28	-1.0	-40.26	264.00	-0.48	-40.74
COC(=O)C(C)(CO)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018573	0	32	-1.0	-43.60	291.34	-3.96	-47.56
CC(NC(=O)CSC1=NNC(=O)[N-]1)C1=NC=CC=C1F	REAL250005018574	0	31	-1.0	-45.74	293.48	-0.05	-45.79
CC(C)(NC(=O)CSC1=NNC(=O)[N-]1)C1=NNN=C1	REAL250005018575	0	31	-1.0	-44.06	279.69	-2.73	-46.79
CC(C)(NC(=O)CSC1=NNC(=O)[N-]1)C1=CNN=N1	REAL250005018575	1	31	-1.0	-48.45	279.59	-2.65	-51.10
C[C@@H](NC(=O)CSC1=NNC(=O)[N-]1)C1=CN=CC(F)=C1	REAL250005018576	0	31	-1.0	-43.80	292.76	-0.05	-43.85
O=C(CSC1=NNC(=O)[N-]1)N[C@@H]1C[C@@H]1N1CCOCC1	REAL250005018577	0	36	-1.0	-43.42	312.32	-2.36	-45.78
CCC1=CSC(NC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005018578	0	28	-1.0	-42.05	275.28	0.26	-41.79
CCC1=CSC([N-]C(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005018578	1	27	-2.0	-88.21	271.99	-0.86	-89.07
CC[C@@H]1OCC[C@H]1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018579	0	33	-1.0	-43.13	291.83	-1.09	-44.22
CCCC(NC(=O)CSC1=NNC(=O)[N-]1)C1CCC1	REAL250005018580	0	38	-1.0	-43.07	318.18	2.32	-40.75
CC1(NC(=O)CSC2=NNC(=O)[N-]2)CC=CCC1	REAL250005018581	0	33	-1.0	-43.27	277.94	1.16	-42.11
O=C(CSC1=NNC(=O)[N-]1)N1C[C@@H]2CCCC[C@@H]2C1	REAL250005018582	0	36	-1.0	-43.68	297.92	2.56	-41.12
CCCC(NC(=O)CSC1=NNC(=O)[N-]1)C1CCCC1	REAL250005018583	0	41	-1.0	-42.69	329.85	3.01	-39.68
NS(=O)(=O)C1CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018584	0	28	-1.0	-52.55	277.17	-5.51	-58.06
COC[C@@H]1C[C@H](O)CN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005018585	0	34	-1.0	-46.30	297.02	-1.86	-48.16
CC(C)(C)C1CCCC1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018586	0	41	-1.0	-42.43	317.42	3.68	-38.75
CC1C(CO)CCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005018587	0	36	-1.0	-45.43	295.53	-1.18	-46.61
NC(=O)[C@H]1CC[C@@H](NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018588	0	33	-1.0	-48.67	294.03	-3.35	-52.02
C[C@H](NC(=O)CSC1=NNC(=O)[N-]1)C1CCCC1	REAL250005018589	0	35	-1.0	-42.78	291.59	1.07	-41.71
CC1(C)CCC[N@@H+]1CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018590	0	41	0.0	-64.07	330.68	1.08	-62.99
CC1(C)CCC[N@H+]1CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018590	1	41	0.0	-64.03	330.71	1.09	-62.94
CCOC(=O)C(C)N(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005018591	0	34	-1.0	-44.70	303.73	1.60	-43.10
CC(C)C(NC(=O)CSC1=NNC(=O)[N-]1)C(F)(F)F	REAL250005018592	0	31	-1.0	-43.44	284.73	0.43	-43.01
CC(O)C1CN(C(=O)CSC2=NNC(=O)[N-]2)CCO1	REAL250005018593	0	34	-1.0	-44.69	293.73	-2.79	-47.48
O=C(CSC1=NNC(=O)[N-]1)NC1=NC=CN1C1CC1	REAL250005018594	0	30	-1.0	-50.55	279.96	3.38	-47.17
O=C(CSC1=NNC(=O)[N-]1)NC1=CC=CC(CCO)=C1	REAL250005018595	0	33	-1.0	-45.24	302.46	-1.18	-46.42
CCO[C@@H]1CCC[C@H]1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018596	0	36	-1.0	-44.98	313.00	-0.01	-44.99
CC1(C)CN(C(=O)CSC2=NNC(=O)[N-]2)[C@@H]2COC[C@@H]21	REAL250005018597	0	37	-1.0	-44.54	304.67	0.49	-44.05
CC(C)[N@@H+]1CCC(N(C)C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018598	0	41	0.0	-65.67	325.72	2.51	-63.16
CC(C)[N@H+]1CCC(N(C)C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018598	1	41	0.0	-65.22	327.91	2.58	-62.64
CCN(C(=O)CSC1=NNC(=O)[N-]1)C1CC(C)(C)C1	REAL250005018599	0	38	-1.0	-43.35	309.81	2.79	-40.56
O=C(CSC1=NNC(=O)[N-]1)N[C@@H]1C[C@H]1C1=CC=CO1	REAL250005018600	0	30	-1.0	-46.24	286.02	0.54	-45.70
CC(C)OCC(C)(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018601	0	38	-1.0	-43.31	321.59	0.06	-43.25
CC1=CC(C#N)=CC(NC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005018602	0	30	-1.0	-47.74	290.13	1.79	-45.95
O=C(CSC1=NNC(=O)[N-]1)N1CCC(CCCO)C1	REAL250005018603	0	36	-1.0	-46.89	312.10	-1.00	-47.89
O=C(CSC1=NNC(=O)[N-]1)N1CCOC(CF)C1	REAL250005018604	0	30	-1.0	-44.22	270.69	-0.48	-44.70
CC1=C(NC(=O)CSC2=NNC(=O)[N-]2)N=NN1C	REAL250005018605	0	28	-1.0	-55.35	266.54	-1.05	-56.40
COCC1CCCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005018606	0	36	-1.0	-43.74	296.47	1.95	-41.79
O=C(CSC1=NNC(=O)[N-]1)NC1=NN2CCCCC2=N1	REAL250005018607	0	32	-1.0	-50.68	289.10	2.74	-47.94
CN(C)C(=O)C1CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018608	0	36	-1.0	-48.55	309.36	0.08	-48.47
O=C(CSC1=NNC(=O)[N-]1)N[C@@H]1CCCC[C@H]1F	REAL250005018609	0	32	-1.0	-46.73	279.68	0.57	-46.16
O=C(CSC1=NNC(=O)[N-]1)NCC1=CC=NC(Cl)=C1	REAL250005018610	0	28	-1.0	-44.64	285.70	-0.49	-45.13
C[NH+](C)CCO[N-]C(=O)CSC1=NNC(=O)[N-]1	REAL250005018611	0	31	-1.0	-82.12	281.24	-0.24	-82.36
O=C(CSC1=NNC(=O)[N-]1)N1CCC(C2CCC2)C1	REAL250005018612	0	36	-1.0	-43.37	306.76	2.90	-40.47
CC1=CC(C)=C(CNC(=O)CSC2=NNC(=O)[N-]2)C=N1	REAL250005018613	0	34	-1.0	-44.29	307.97	0.45	-43.84
O=C(CSC1=NNC(=O)[N-]1)NCC1CCCC1C1CC1	REAL250005018614	0	39	-1.0	-42.95	325.53	2.38	-40.57
CC1CC(NC(=O)CSC2=NNC(=O)[N-]2)CS1	REAL250005018615	0	30	-1.0	-44.37	278.66	0.39	-43.98
CC(C)NC(=O)C(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018616	0	35	-1.0	-45.86	313.19	-2.01	-47.87
O=C(CSC1=NNC(=O)[N-]1)NC1=CC=C2C=CNC2=N1	REAL250005018617	0	29	-1.0	-51.49	275.44	1.48	-50.01
CS(=O)(=O)C1CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018618	0	29	-1.0	-53.56	283.94	-3.07	-56.63
O=C(CSC1=NNC(=O)[N-]1)NCC1CNC(=O)C1	REAL250005018619	0	30	-1.0	-49.62	276.45	-3.76	-53.38
COC1(CNC(=O)CSC2=NNC(=O)[N-]2)CCC1	REAL250005018620	0	33	-1.0	-42.60	290.18	-1.27	-43.87
O=C(CSC1=NNC(=O)[N-]1)NC[C@@H]1CCC[C@H]1O	REAL250005018621	0	33	-1.0	-44.73	290.97	-2.79	-47.52
O=C(CSC1=NNC(=O)[N-]1)NCC(O)C1CCC1	REAL250005018622	0	33	-1.0	-43.13	289.94	-2.32	-45.45
COCCC(C)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018623	0	35	-1.0	-44.52	306.31	-0.95	-45.47
CCN1C=CC(CNC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005018624	0	32	-1.0	-46.86	298.35	-0.60	-47.46
CCC(NC(=O)CSC1=NNC(=O)[N-]1)C(O)C(C)C	REAL250005018625	0	38	-1.0	-43.32	311.46	-1.85	-45.17
CC1=CC=CC(CN(C)C(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005018626	0	34	-1.0	-50.35	308.61	1.79	-48.56
COC1=CC=CN=C1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018627	0	32	-1.0	-46.91	297.30	-1.62	-48.53
CC1(C)CCCC(CNC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018628	0	41	-1.0	-42.53	330.01	2.13	-40.40
C[C@H](NC(=O)CSC1=NNC(=O)[N-]1)C1CCCC(C)C1	REAL250005018629	0	41	-1.0	-42.71	321.91	2.12	-40.59
COC(=O)[C@H]1C[C@@H](NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018630	0	32	-1.0	-45.62	295.70	-0.08	-45.70
COC1(C(C)NC(=O)CSC2=NNC(=O)[N-]2)CCC1	REAL250005018631	0	36	-1.0	-42.81	302.95	-0.64	-43.45
C[C@H]1C[C@@H](O)CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018632	0	33	-1.0	-43.10	283.65	-1.72	-44.82
CC1CC(O)CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018633	0	33	-1.0	-43.13	283.64	-1.72	-44.85
CCC(NC(=O)CSC1=NNC(=O)[N-]1)C(=O)NC	REAL250005018634	0	32	-1.0	-46.18	284.75	-3.04	-49.22
COC1=NC=CN=C1NNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018635	0	30	-1.0	-45.43	288.02	-3.62	-49.05
CCOC(=O)CCN(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005018636	0	34	-1.0	-46.42	309.45	1.68	-44.74
CC(C)(C)CC1CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018637	0	41	-1.0	-43.57	329.45	3.08	-40.49
CC[C@@H](NC(=O)CSC1=NNC(=O)[N-]1)C1=CC=CC=C1	REAL250005018638	0	35	-1.0	-42.99	305.27	2.30	-40.69
CC[C@H](NC(=O)CSC1=NNC(=O)[N-]1)C1=CC=CC=C1	REAL250005018639	0	35	-1.0	-43.01	305.32	2.31	-40.70
O=C(CSC1=NNC(=O)[N-]1)N1CCC(O)C(CO)C1	REAL250005018640	0	34	-1.0	-47.91	291.93	-4.85	-52.76
CC1=CC=CC(C(C)NC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005018641	0	35	-1.0	-43.37	312.84	2.35	-41.02
CCN1C=CC=C(NC(=O)CSC2=NNC(=O)[N-]2)C1=O	REAL250005018642	0	32	-1.0	-58.54	295.71	1.57	-56.97
CC1CC(CNC(=O)CSC2=NNC(=O)[N-]2)C(C)O1	REAL250005018643	0	36	-1.0	-44.43	306.42	-0.75	-45.18
CC(CNC(=O)CSC1=NNC(=O)[N-]1)CC(F)(F)F	REAL250005018644	0	31	-1.0	-43.87	288.79	0.37	-43.50
CCN(CC1=C(C)C=CO1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005018645	0	35	-1.0	-43.84	309.51	2.66	-41.18
CC(C)(C[NH+]1CCCC1)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018646	0	41	0.0	-67.76	319.13	1.60	-66.16
CC(NC(=O)CSC1=NNC(=O)[N-]1)C1=CSN=N1	REAL250005018647	0	27	-1.0	-45.63	271.91	-1.87	-47.50
COCCCCN(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005018648	0	35	-1.0	-45.05	308.80	0.60	-44.45
O=C(CSC1=NNC(=O)[N-]1)N[C@H]1CC[C@H](O)CC1	REAL250005018649	0	33	-1.0	-45.38	287.37	-2.81	-48.19
N#CC1(CNC(=O)CSC2=NNC(=O)[N-]2)CCC1	REAL250005018650	0	30	-1.0	-46.12	280.39	0.10	-46.02
O=C(CSC1=NNC(=O)[N-]1)NCCCC1(O)CCC1	REAL250005018651	0	36	-1.0	-45.05	313.07	-1.74	-46.79
CC1CCC(O)CN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005018652	0	33	-1.0	-42.90	277.27	-1.71	-44.61
O=C(CSC1=NNC(=O)[N-]1)NNC(=O)C1=CC=NN=C1	REAL250005018653	0	28	-1.0	-46.12	276.91	-3.25	-49.37
CON1CCC(NC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005018654	0	35	-1.0	-44.16	299.72	-2.31	-46.47
COC(CNC(=O)CSC1=NNC(=O)[N-]1)CC(C)C	REAL250005018655	0	38	-1.0	-43.40	324.82	-0.37	-43.77
O=C(CSC1=NNC(=O)[N-]1)N1CCC(CO)C1	REAL250005018656	0	30	-1.0	-46.90	270.14	-2.46	-49.36
CN1CC2(CN(C(=O)CSC3=NNC(=O)[N-]3)C2)OC1=O	REAL250005018657	0	32	-1.0	-48.76	295.98	-0.98	-49.74
O=C(CSC1=NNC(=O)[N-]1)N1CCC12CCOC2	REAL250005018658	0	31	-1.0	-48.27	274.71	-0.72	-48.99
O=C(CSC1=NNC(=O)[N-]1)NCC1CC12CC2	REAL250005018659	0	30	-1.0	-43.18	278.07	0.89	-42.29
O=C(CSC1=NNC(=O)[N-]1)N[N-]C(=O)C1=NC=CC=N1	REAL250005018660	0	27	-2.0	-101.14	278.09	-3.76	-104.90
C[NH+](C)C1CCC(NC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005018661	0	41	0.0	-69.32	325.09	1.94	-67.38
CC1=CC(NC(=O)CSC2=NNC(=O)[N-]2)=NN1C(C)C	REAL250005018662	0	35	-1.0	-46.41	311.79	1.50	-44.91
CON(C)C(=O)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018663	0	30	-1.0	-44.51	283.21	-2.69	-47.20
O=C(CSC1=NNC(=O)[N-]1)N1CCN(C(=O)C2CC2)C1	REAL250005018664	0	34	-1.0	-45.98	306.31	1.12	-44.86
O=C(CSC1=NNC(=O)[N-]1)NCC1CC1(F)F	REAL250005018665	0	26	-1.0	-45.67	257.63	-0.46	-46.13
CC1=CC(CNC(=O)CSC2=NNC(=O)[N-]2)=CC(C)=N1	REAL250005018666	0	34	-1.0	-44.24	312.05	0.30	-43.94
CCC(NC(=O)CSC1=NNC(=O)[N-]1)C1CC1(C)C	REAL250005018667	0	38	-1.0	-42.67	317.02	2.65	-40.02
C[C@@]1(O)C[C@H](NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018668	0	30	-1.0	-43.88	271.86	-3.56	-47.44
O=C(CSC1=NNC(=O)[N-]1)NCC1CC2C=CC1CC2	REAL250005018669	0	37	-1.0	-42.68	306.77	1.91	-40.77
COC(=O)C(C)(C)N(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005018670	0	34	-1.0	-48.83	297.03	1.12	-47.71
C[NH+](C)C1(CNC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005018671	0	35	0.0	-65.10	293.40	0.52	-64.58
NC(=O)CC1(CNC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005018672	0	33	-1.0	-50.59	301.28	-3.30	-53.89
O=C(CSC1=NNC(=O)[N-]1)NCC1=CC=C(O)C=C1O	REAL250005018673	0	31	-1.0	-46.27	294.91	-4.83	-51.10
O=C(CSC1=NNC(=O)[N-]1)NC(CO)C1=CC=CN=C1	REAL250005018674	0	32	-1.0	-45.49	295.19	-3.34	-48.83
COC1(OC)CC(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018675	0	34	-1.0	-44.50	302.74	-1.83	-46.33
CSC1=CN=CC(NC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005018676	0	29	-1.0	-45.88	283.31	-0.05	-45.93
CC1=CC=NC(C(C)NC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005018677	0	33	-1.0	-46.26	305.14	-0.45	-46.71
CC1=CC(CNC(=O)CSC2=NNC(=O)[N-]2)=CC(=O)N1	REAL250005018678	0	32	-1.0	-50.46	299.84	-1.66	-52.12
CC(=O)CN(CC(C)C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005018679	0	36	-1.0	-49.23	313.21	2.50	-46.73
CC1CN(C(=O)CSC2=NNC(=O)[N-]2)C(C)C1C	REAL250005018680	0	35	-1.0	-43.22	287.17	1.90	-41.32
CC[C@@H](NC(=O)CSC1=NNC(=O)[N-]1)C1=CC=CC=N1	REAL250005018681	0	34	-1.0	-43.68	302.72	0.44	-43.24
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O=C(CSC1=NNC(=O)[N-]1)N[C@@H]1CCC[C@H](C2CC2)C1	REAL250005018685	0	39	-1.0	-43.23	326.98	2.58	-40.65
CC1CC(CO)CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018686	0	36	-1.0	-46.70	304.31	-1.09	-47.79
O=C(CSC1=NNC(=O)[N-]1)N1CCC(O)CC12CCC2	REAL250005018687	0	37	-1.0	-44.09	301.80	-0.81	-44.90
CC(=O)NC1CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018688	0	33	-1.0	-52.43	297.96	-1.38	-53.81
O=C(CSC1=NNC(=O)[N-]1)N1CCC(C2CCCC2)C1	REAL250005018689	0	39	-1.0	-43.42	322.35	3.39	-40.03
CN(CC1CCC[N@@H+]1C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005018690	0	38	0.0	-66.32	303.92	1.99	-64.33
CN(CC1CCC[N@H+]1C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005018690	1	38	0.0	-62.25	310.48	2.59	-59.66
O=C(CSC1=NNC(=O)[N-]1)N1CC2(C1)CNC(=O)O2	REAL250005018691	0	29	-1.0	-57.64	275.12	-3.71	-61.35
CC1CN(C(=O)CSC2=NNC(=O)[N-]2)C2=CC=CC=C21	REAL250005018692	0	33	-1.0	-43.87	288.97	3.33	-40.54
CCC1=CC(NC(=O)CSC2=NNC(=O)[N-]2)=NN1C	REAL250005018693	0	32	-1.0	-46.37	291.42	0.68	-45.69
C=C[C@@H]1OCC[C@H]1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018694	0	34	-1.0	-44.22	304.29	-0.72	-44.94
C=CCN1C=C(CNC(=O)CSC2=NNC(=O)[N-]2)N=N1	REAL250005018695	0	32	-1.0	-49.05	305.01	-1.27	-50.32
COC1=CC=NC(CNC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005018696	0	31	-1.0	-45.29	296.25	-3.48	-48.77
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CCC(=O)N1CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018698	0	33	-1.0	-45.51	297.40	0.41	-45.10
CC1CN=C(NC(=O)CSC2=NNC(=O)[N-]2)S1	REAL250005018699	0	27	-1.0	-45.58	264.23	-0.82	-46.40
C[C@@H]1CCN(C(=O)CSC2=NNC(=O)[N-]2)[C@H](C)C1	REAL250005018700	0	35	-1.0	-42.59	287.08	2.27	-40.32
O=C(CSC1=NNC(=O)[N-]1)N1CC2CCC(O)CC2C1	REAL250005018701	0	37	-1.0	-44.87	308.42	-0.71	-45.58
C[N@@H+]1C[C@@H]2CCCN(C(=O)CSC3=NNC(=O)[N-]3)[C@@H]2C1	REAL250005018702	0	39	0.0	-67.28	308.77	2.34	-64.94
C[N@H+]1C[C@@H]2CCCN(C(=O)CSC3=NNC(=O)[N-]3)[C@@H]2C1	REAL250005018702	1	39	0.0	-66.06	312.41	2.44	-63.62
CN1C(=O)CCC(NC(=O)CSC2=NNC(=O)[N-]2)C1=O	REAL250005018703	0	32	-1.0	-52.73	290.87	-1.98	-54.71
O=C(CSC1=NNC(=O)[N-]1)NC1=CC(CO)=CC=N1	REAL250005018704	0	29	-1.0	-50.09	277.03	-2.26	-52.35
O=C(CSC1=NNC(=O)[N-]1)N1CCC2(CCO2)CC1	REAL250005018705	0	34	-1.0	-43.40	289.32	0.29	-43.11
O=C(CSC1=NNC(=O)[N-]1)NCCC1CSC1	REAL250005018706	0	30	-1.0	-46.20	283.56	0.31	-45.89
O=C(CSC1=NNC(=O)[N-]1)N1CCC(C2=NN=CN2)C1	REAL250005018707	0	32	-1.0	-49.95	290.28	1.28	-48.67
O=C(CSC1=NNC(=O)[N-]1)N1CCC(C2=NNC=N2)C1	REAL250005018707	1	32	-1.0	-49.52	292.91	0.79	-48.73
CN1CCC(CNC(=O)CSC2=NNC(=O)[N-]2)CC1=O	REAL250005018708	0	36	-1.0	-49.80	313.02	-0.75	-50.55
C[C@H](NC(=O)CSC1=NNC(=O)[N-]1)C(F)(F)F	REAL250005018709	0	25	-1.0	-41.27	252.12	-0.94	-42.21
O=C(CSC1=NNC(=O)[N-]1)N1CC(CC(F)F)C1	REAL250005018710	0	29	-1.0	-46.78	276.22	1.15	-45.63
O=C(CSC1=NNC(=O)[N-]1)N[C@@H]1C[C@H]1C1CCC1	REAL250005018711	0	33	-1.0	-43.06	293.82	1.45	-41.61
N#C[C@H]1CC[C@@H](NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018712	0	30	-1.0	-46.66	278.56	0.24	-46.42
CC(NC(=O)CSC1=NNC(=O)[N-]1)C1CCCCC1	REAL250005018713	0	38	-1.0	-42.73	308.11	1.74	-40.99
COC(=O)C1(C)CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018714	0	32	-1.0	-45.47	296.65	0.76	-44.71
CCN1N=C(C)C(CNC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005018715	0	34	-1.0	-45.51	313.10	-1.58	-47.09
O=C(CSC1=NNC(=O)[N-]1)NC[C@@H]1C[C@H]1C1CCC1	REAL250005018716	0	36	-1.0	-42.69	315.31	2.14	-40.55
N#CC1=CNN=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018717	0	24	-1.0	-50.57	250.72	-1.18	-51.75
CCC1=CC(NC(=O)CSC2=NNC(=O)[N-]2)=NN1	REAL250005018718	0	29	-1.0	-44.70	270.36	-0.54	-45.24
CC1=CC(=O)NC(NC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005018719	0	29	-1.0	-52.31	272.32	-0.60	-52.91
COCN1C=C(NC(=O)CSC2=NNC(=O)[N-]2)C=N1	REAL250005018720	0	30	-1.0	-46.39	282.54	-2.92	-49.31
CC1=CN=C(CNC(=O)CSC2=NNC(=O)[N-]2)N=C1	REAL250005018721	0	30	-1.0	-46.09	285.42	-1.30	-47.39
CNC(=O)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018722	0	31	-1.0	-49.27	289.70	-5.17	-54.44
O=C(CSC1=NNC(=O)[N-]1)NC1=NNC(C2CC2)=C1	REAL250005018723	0	30	-1.0	-44.50	280.80	0.27	-44.23
CC(C)C1=CC(NC(=O)CSC2=NNC(=O)[N-]2)=NN1	REAL250005018724	0	32	-1.0	-44.30	289.42	0.09	-44.21
CCC1=C(C)C(NC(=O)CSC2=NNC(=O)[N-]2)=NN1	REAL250005018725	0	32	-1.0	-49.18	291.88	0.31	-48.87
CCC(C)CC(CO)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018726	0	38	-1.0	-43.52	322.58	-1.69	-45.21
O=C(CSC1=NNC(=O)[N-]1)N[C@H]1CCOC1=O	REAL250005018727	0	26	-1.0	-52.60	251.13	-1.54	-54.14
COC(=O)C1=CCCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018728	0	33	-1.0	-45.44	298.52	1.53	-43.91
O=C(CSC1=NNC(=O)[N-]1)NC1CCN2C=NC=C2C1	REAL250005018729	0	33	-1.0	-49.59	294.93	1.20	-48.39
CC1=NNC=C1CN(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005018730	0	32	-1.0	-46.33	287.09	-0.15	-46.48
C[NH+](C)C1CC(NC(=O)CSC2=NNC(=O)[N-]2)C1(C)C	REAL250005018731	0	41	0.0	-68.14	329.70	1.71	-66.43
O=C(CSC1=NNC(=O)[N-]1)N[C@H]1C[C@@H]([NH+]2CCCC2)C1	REAL250005018732	0	39	0.0	-67.44	325.20	1.62	-65.82
O=C(CSC1=NNC(=O)[N-]1)NC1CCC2=CN=CN2C1	REAL250005018733	0	33	-1.0	-47.36	294.90	1.17	-46.19
CN1C=C(C(C)(C)NC(=O)CSC2=NNC(=O)[N-]2)N=N1	REAL250005018734	0	34	-1.0	-49.33	302.49	-1.31	-50.64
O=C(CSC1=NNC(=O)[N-]1)NCC1CC2CCC1CC2	REAL250005018735	0	39	-1.0	-42.71	314.60	2.01	-40.70
O=C(CSC1=NNC(=O)[N-]1)N1CCOCC1C1CCC1	REAL250005018736	0	37	-1.0	-42.28	301.20	1.15	-41.13
O=C(CSC1=NNC(=O)[N-]1)NC1CCCC2CC21	REAL250005018737	0	33	-1.0	-42.87	283.84	1.14	-41.73
CC(CNC(=O)CSC1=NNC(=O)[N-]1)CC(F)F	REAL250005018738	0	31	-1.0	-44.87	284.94	0.24	-44.63
COCC1(CCNC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005018739	0	36	-1.0	-43.97	319.92	-0.29	-44.26
CCCN(C(=O)CSC1=NNC(=O)[N-]1)C1CC[N@H+](C)C1	REAL250005018740	0	41	0.0	-63.39	329.03	3.10	-60.29
CCCN(C(=O)CSC1=NNC(=O)[N-]1)C1CC[N@@H+](C)C1	REAL250005018740	1	41	0.0	-62.04	328.48	3.09	-58.95
CCCN(C(=O)CSC1=NNC(=O)[N-]1)C1CCN(C)C1	REAL250005018740	1	40	-1.0	-45.29	327.07	0.77	-44.52
C[C@@H](CNC(=O)CSC1=NNC(=O)[N-]1)[NH+](C)C	REAL250005018741	0	34	0.0	-66.35	284.20	0.10	-66.25
O=C(CSC1=NNC(=O)[N-]1)NCCOCC1CCC1	REAL250005018742	0	36	-1.0	-44.01	317.73	0.01	-44.00
C#CC1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005018743	0	31	-1.0	-44.26	278.34	2.14	-42.12
C#CCC1CCCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018744	0	34	-1.0	-46.08	298.48	2.85	-43.23
O=C(CSC1=NNC(=O)[N-]1)NCC1=CC=C(CO)C=C1	REAL250005018745	0	33	-1.0	-45.32	306.76	-1.82	-47.14
C#CC(NC(=O)CSC1=NNC(=O)[N-]1)C1=CC=CC=C1	REAL250005018746	0	31	-1.0	-44.77	297.19	2.15	-42.62
CC1(CC(F)F)CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018747	0	32	-1.0	-47.76	290.29	1.53	-46.23
CCN(OC)C(=O)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018748	0	33	-1.0	-44.49	303.73	-1.84	-46.33
CC(C)O[C@@H]1CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018749	0	36	-1.0	-44.61	313.06	0.97	-43.64
O=C(CSC1=NNC(=O)[N-]1)NC1CCCC(F)C1	REAL250005018750	0	32	-1.0	-46.52	281.06	0.56	-45.96
O=C(CSC1=NNC(=O)[N-]1)NC1=NNC=C1C1CC1	REAL250005018751	0	30	-1.0	-49.12	280.16	0.51	-48.61
CC1=CC=C(CNC(=O)CSC2=NNC(=O)[N-]2)N=C1	REAL250005018752	0	31	-1.0	-45.11	290.36	-0.35	-45.46
CN1C=C(CCNC(=O)CSC2=NNC(=O)[N-]2)N=N1	REAL250005018753	0	31	-1.0	-53.95	292.23	-1.90	-55.85
O=C(CSC1=NNC(=O)[N-]1)NCC1CCCC(F)C1	REAL250005018754	0	35	-1.0	-44.27	302.40	1.34	-42.93
CCCCC(C)(CO)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018755	0	38	-1.0	-43.45	315.28	-2.02	-45.47
O=C(CSC1=NNC(=O)[N-]1)N1CC[C@@H]2CCCC[C@@H]21	REAL250005018756	0	36	-1.0	-44.11	299.41	2.87	-41.24
CC1(C(N)=O)CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018757	0	30	-1.0	-54.75	276.99	-3.30	-58.05
CN1C=NC(CCCNC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005018758	0	34	-1.0	-50.19	314.58	0.65	-49.54
CO[C@@H]1COC[C@H]1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018759	0	31	-1.0	-45.95	281.86	-3.59	-49.54
O=C(CSC1=NNC(=O)[N-]1)N1CC[C@@H]2OCC[C@@H]2C1	REAL250005018760	0	34	-1.0	-42.92	284.42	0.33	-42.59
O=C(CSC1=NNC(=O)[N-]1)NC1(CC(F)(F)F)CC1	REAL250005018761	0	29	-1.0	-42.89	278.65	0.14	-42.75
CC(=O)NCCN(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005018762	0	32	-1.0	-51.79	292.64	-1.65	-53.44
O=C(CSC1=NNC(=O)[N-]1)NNC(=O)CC(F)(F)F	REAL250005018763	0	26	-1.0	-47.35	268.78	-2.27	-49.62
CC1CC1C1=CC(NC(=O)CSC2=NNC(=O)[N-]2)=NN1	REAL250005018764	0	33	-1.0	-44.30	302.17	0.95	-43.35
CCN(CCO)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018765	0	31	-1.0	-46.70	282.45	-3.58	-50.28
O=C(CSC1=NNC(=O)[N-]1)NCC1=CC(=O)NC(=O)N1	REAL250005018766	0	29	-1.0	-49.21	283.16	-5.08	-54.29
CC(CO)N(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018767	0	31	-1.0	-46.66	273.10	-3.25	-49.91
CN(CC1=NC(=O)O[N-]1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005018768	0	27	-2.0	-92.03	267.68	-2.76	-94.79
CCN1N=NC(C)=C1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018769	0	34	-1.0	-45.79	311.22	-1.39	-47.18
O=C(CSC1=NNC(=O)[N-]1)NCC(=O)N1CCCO1	REAL250005018770	0	31	-1.0	-46.04	288.98	-2.38	-48.42
CN1N=CN=C1CCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018771	0	34	-1.0	-49.29	312.22	0.58	-48.71
CCON(C(=O)CSC1=NNC(=O)[N-]1)C(C)C	REAL250005018772	0	32	-1.0	-41.81	281.98	1.26	-40.55
O=C(CSC1=NNC(=O)[N-]1)N1CCC(=O)CC1C1CC1	REAL250005018773	0	35	-1.0	-43.32	300.54	2.08	-41.24
O=C(CSC1=NNC(=O)[N-]1)NC1=CC=C(CO)C=C1	REAL250005018774	0	30	-1.0	-46.23	280.67	-1.94	-48.17
O=C(CSC1=NNC(=O)[N-]1)N1[C@H](CO)CC[C@H]1CO	REAL250005018775	0	34	-1.0	-45.34	287.68	-4.94	-50.28
C[C@H](NC(=O)CSC1=NNC(=O)[N-]1)C1=CN=CC=N1	REAL250005018776	0	30	-1.0	-44.81	282.61	-1.77	-46.58
CON(C)CCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018777	0	34	-1.0	-45.18	304.77	-2.24	-47.42
CN1C(=O)NN=C1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018778	0	29	-1.0	-47.47	278.55	-2.79	-50.26
O=C(CSC1=NNC(=O)[N-]1)NCCN1C=CN=N1	REAL250005018779	0	28	-1.0	-53.20	270.25	-2.40	-55.60
C#CC1CCCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018780	0	31	-1.0	-44.05	278.31	2.13	-41.92
CC(CC1=CC=CC=N1)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018781	0	34	-1.0	-47.02	307.86	1.41	-45.61
NC(=O)C1(NC(=O)CSC2=NNC(=O)[N-]2)CCOC1	REAL250005018782	0	31	-1.0	-50.07	279.23	-5.90	-55.97
CC1=NOC(C(C)N(C)C(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005018783	0	33	-1.0	-45.27	298.02	-1.02	-46.29
CCCN(C(=O)CSC1=NNC(=O)[N-]1)C(C)C	REAL250005018784	0	34	-1.0	-43.23	288.53	2.27	-40.96
C[C@@H](O[N-]C(=O)CSC1=NNC(=O)[N-]1)C1=CC=CC=C1	REAL250005018785	0	32	-2.0	-97.87	304.38	2.09	-95.78
O=C(CSC1=NNC(=O)[N-]1)NCCCC1CC1	REAL250005018786	0	32	-1.0	-43.12	288.65	0.94	-42.18
O=C(CSC1=NNC(=O)[N-]1)N[C@@H]1CC[C@H](O)C1	REAL250005018788	0	30	-1.0	-44.09	269.76	-3.40	-47.49
O=C(CSC1=NNC(=O)[N-]1)N1CCOC1C(F)(F)F	REAL250005018789	0	27	-1.0	-44.65	263.31	-1.35	-46.00
CC(C)CC1=CC(NC(=O)CSC2=NNC(=O)[N-]2)=NN1	REAL250005018790	0	35	-1.0	-44.50	308.62	0.70	-43.80
CCCCC1=CC(NC(=O)CSC2=NNC(=O)[N-]2)=NN1	REAL250005018791	0	35	-1.0	-44.49	313.35	1.02	-43.47
C[NH+](C)[C@H]1C[C@@H](CNC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018792	0	38	0.0	-68.13	321.22	1.10	-67.03
CCN(C(=O)CSC1=NNC(=O)[N-]1)C1=CN(C)N=C1	REAL250005018793	0	32	-1.0	-44.60	286.05	0.96	-43.64
N#CC1=C(C#N)[N-]C(NC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005018794	0	24	-2.0	-78.25	267.79	0.36	-77.89
O=C(CSC1=NNC(=O)[N-]1)N1CCCCCC1CO	REAL250005018795	0	36	-1.0	-43.62	292.72	0.17	-43.45
O=C(CSC1=NNC(=O)[N-]1)NC1=CN2N=CN=C2C=C1	REAL250005018796	0	28	-1.0	-46.92	272.64	1.18	-45.74
O=C(CSC1=NNC(=O)[N-]1)NCC=C(Cl)Cl	REAL250005018797	0	23	-1.0	-43.02	257.38	-0.51	-43.53
COCC1CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018798	0	30	-1.0	-45.23	276.30	-0.89	-46.12
O=C(CSC1=NNC(=O)[N-]1)NC1=NC(C2CC2)=CN1	REAL250005018799	0	30	-1.0	-42.88	278.50	2.24	-40.64
O=C(CSC1=NNC(=O)[N-]1)N1CCC(=O)CC12CCC2	REAL250005018800	0	35	-1.0	-42.88	294.19	1.58	-41.30
CN(C(=O)CSC1=NNC(=O)[N-]1)C1=CSC=C1	REAL250005018801	0	26	-1.0	-44.49	251.83	1.32	-43.17
CC(NC(=O)CSC1=NNC(=O)[N-]1)C1=NNC(=O)N1C	REAL250005018802	0	32	-1.0	-47.14	292.54	-2.45	-49.59
O=C(CSC1=NNC(=O)[N-]1)NC1=CSN=C1	REAL250005018803	0	22	-1.0	-43.32	232.62	-1.59	-44.91
O=C(CSC1=NNC(=O)[N-]1)N[C@@H]1C[C@H]1C1CCCO1	REAL250005018804	0	34	-1.0	-45.24	300.14	-0.16	-45.40
CC[N@H+]1[C@H](C)CN(C(=O)CSC2=NNC(=O)[N-]2)C[C@@H]1C	REAL250005018805	0	41	0.0	-68.53	314.27	1.98	-66.55
CC[N@@H+]1[C@H](C)CN(C(=O)CSC2=NNC(=O)[N-]2)C[C@@H]1C	REAL250005018805	1	40	-1.0	-42.45	316.59	0.08	-42.37
CCN1[C@H](C)CN(C(=O)CSC2=NNC(=O)[N-]2)C[C@@H]1C	REAL250005018805	1	40	-1.0	-42.45	316.59	0.08	-42.37
C=CCCCCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018806	0	35	-1.0	-43.18	312.84	1.50	-41.68
CC(C)N1C=C(NC(=O)CSC2=NNC(=O)[N-]2)C=N1	REAL250005018807	0	32	-1.0	-47.94	290.32	-0.14	-48.08
CC1=CC(NC(=O)CSC2=NNC(=O)[N-]2)=CC=C1Cl	REAL250005018808	0	29	-1.0	-43.28	283.58	1.84	-41.44
O=C(CSC1=NNC(=O)[N-]1)NCC12CC[N@H+](C1)CCC2	REAL250005018809	0	39	0.0	-68.78	311.23	0.77	-68.01
O=C(CSC1=NNC(=O)[N-]1)NCC12CC[N@@H+](C1)CCC2	REAL250005018809	1	39	0.0	-68.78	311.23	0.77	-68.01
CC1=C(Cl)C(NC(=O)CSC2=NNC(=O)[N-]2)=NN1	REAL250005018810	0	26	-1.0	-47.49	267.80	-0.57	-48.06
CC1CCCCN1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018811	0	34	-1.0	-44.14	292.11	0.69	-43.45
O=C(CSC1=NNC(=O)[N-]1)NCCCN1C=NC=N1	REAL250005018812	0	31	-1.0	-49.10	292.69	1.04	-48.06
O=C(CSC1=NNC(=O)[N-]1)[N-]C1=NN=C(C2CC2)S1	REAL250005018813	0	28	-1.0	-50.61	282.69	0.46	-50.15
O=C(CSC1=NNC(=O)[N-]1)NC1=NN=C(C2CC2)S1	REAL250005018813	1	28	-1.0	-50.61	282.69	0.46	-50.15
CON(C)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018814	0	31	-1.0	-43.81	283.27	-3.03	-46.84
CCN1N=C(C)N=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018815	0	31	-1.0	-49.07	289.58	2.52	-46.55
O=C(CSC1=NNC(=O)[N-]1)NC1=NC=C2NC=CC2=C1	REAL250005018816	0	29	-1.0	-50.87	275.56	0.47	-50.40
O=C(CSC1=NNC(=O)[N-]1)N1CC2(CC2(F)F)C1	REAL250005018817	0	27	-1.0	-48.20	267.69	1.10	-47.10
COCC1(CNC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005018818	0	33	-1.0	-44.42	299.92	-0.97	-45.39
COC(C)(CO)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018819	0	33	-1.0	-46.98	289.38	-4.57	-51.55
CC1=NOC(CN(C)C(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005018820	0	30	-1.0	-47.20	283.62	-1.37	-48.57
O=C(CSC1=NNC(=O)[N-]1)N1CC[N@@H+]2C[C@H](O)C[C@H]2C1	REAL250005018821	0	37	0.0	-67.20	303.08	-1.86	-69.06
O=C(CSC1=NNC(=O)[N-]1)N1CC[N@H+]2C[C@H](O)C[C@H]2C1	REAL250005018821	1	36	-1.0	-44.75	302.34	-3.71	-48.46
O=C(CSC1=NNC(=O)[N-]1)N1CCN2C[C@H](O)C[C@H]2C1	REAL250005018821	1	36	-1.0	-44.75	302.34	-3.71	-48.46
CC1(NC(=O)CSC2=NNC(=O)[N-]2)CC=CC1	REAL250005018822	0	30	-1.0	-43.29	265.74	0.31	-42.98
C[C@@H](NC(=O)CSC1=NNC(=O)[N-]1)C1=CN=NN1C	REAL250005018823	0	31	-1.0	-46.84	288.00	-2.00	-48.84
CC(O)CN(C(=O)CSC1=NNC(=O)[N-]1)C1CC1	REAL250005018824	0	33	-1.0	-45.49	288.37	-0.91	-46.40
CN(CC[NH+]1CCCCC1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005018825	0	41	0.0	-63.48	331.00	3.11	-60.37
O=C(CSC1=NNC(=O)[N-]1)N1CCC[C@@H](O)C1	REAL250005018826	0	30	-1.0	-43.56	262.81	-2.31	-45.87
O=C(CSC1=NNC(=O)[N-]1)N1CCC2(CC2(F)F)C1	REAL250005018827	0	30	-1.0	-44.32	283.18	1.76	-42.56
O=C(CSC1=NNC(=O)[N-]1)NCC1CS(=O)(=O)C1	REAL250005018828	0	29	-1.0	-51.09	281.19	-4.20	-55.29
C[C@@H](NC(=O)CSC1=NNC(=O)[N-]1)C1=CN=CC=N1	REAL250005018829	0	30	-1.0	-44.78	282.61	-1.77	-46.55
O=C(CSC1=NNC(=O)[N-]1)N1CC(N2CCOCC2)C1	REAL250005018830	0	36	-1.0	-44.43	311.51	-2.16	-46.59
CC1=NOC=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018831	0	25	-1.0	-42.77	244.44	-1.23	-44.00
COC1=CNN=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018832	0	27	-1.0	-49.74	261.66	-2.35	-52.09
CN(C[Si](C)(C)C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005018833	0	34	-1.0	-46.03	300.74	4.42	-41.61
O=C(CSC1=NNC(=O)[N-]1)N1CCCC2CC21	REAL250005018834	0	30	-1.0	-43.22	261.25	1.61	-41.61
CC1NC(=O)C(C)N(C(=O)CSC2=NNC(=O)[N-]2)C1C	REAL250005018835	0	36	-1.0	-45.96	302.04	-0.85	-46.81
CCC(NC(=O)CSC1=NNC(=O)[N-]1)C1=NC(C)=CN1	REAL250005018836	0	35	-1.0	-44.54	309.71	-0.61	-45.15
C[N@@H+]1CC[C@@H]2CN(C(=O)CSC3=NNC(=O)[N-]3)C[C@@H]2C1	REAL250005018837	0	39	0.0	-71.43	316.88	2.38	-69.05
C[N@H+]1CC[C@@H]2CN(C(=O)CSC3=NNC(=O)[N-]3)C[C@@H]2C1	REAL250005018837	1	39	0.0	-71.43	316.88	2.38	-69.05
O=C(CSC1=NNC(=O)[N-]1)N1CCC(C2=NC=CN2)C1	REAL250005018838	0	33	-1.0	-47.04	295.79	0.53	-46.51
O=C(CSC1=NNC(=O)[N-]1)N1CCC=C(Cl)C1	REAL250005018839	0	27	-1.0	-42.55	260.54	1.44	-41.11
CC(C)C(C[NH+](C)C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018840	0	40	0.0	-68.42	324.95	1.64	-66.78
CC1C[N@H+](C)C(C)C(C)N1C(=O)CSC1=NNC(=O)[N-]1	REAL250005018841	0	41	0.0	-68.58	310.19	2.73	-65.85
CC1C[N@@H+](C)C(C)C(C)N1C(=O)CSC1=NNC(=O)[N-]1	REAL250005018841	1	40	-1.0	-42.18	314.82	0.50	-41.68
CC1CN(C)C(C)C(C)N1C(=O)CSC1=NNC(=O)[N-]1	REAL250005018841	1	40	-1.0	-42.18	314.82	0.50	-41.68
CC1=CC(=O)NC(CNC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005018842	0	31	-1.0	-47.57	293.17	-2.07	-49.64
COCC1=CC=NC(NC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005018843	0	32	-1.0	-48.80	299.29	0.15	-48.65
O=C(CSC1=NNC(=O)[N-]1)N1CC2CCOCC2C1	REAL250005018844	0	34	-1.0	-43.70	290.87	0.18	-43.52
O=C(CSC1=NNC(=O)[N-]1)NCCNC1=NC=CC=N1	REAL250005018845	0	32	-1.0	-47.50	300.72	-0.46	-47.96
CC(CCO)N(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005018846	0	32	-1.0	-44.09	280.19	-1.77	-45.86
O=C(CSC1=NNC(=O)[N-]1)N1CC2C(C1)C2(F)F	REAL250005018847	0	27	-1.0	-43.01	258.60	1.12	-41.89
O=C(CSC1=NNC(=O)[N-]1)NC1CC2(CCC2)C1	REAL250005018848	0	33	-1.0	-43.19	289.78	1.12	-42.07
CC(C)OC(=O)NNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018849	0	30	-1.0	-43.70	283.92	-2.48	-46.18
O=C(CSC1=NNC(=O)[N-]1)NC(CO)CCF	REAL250005018850	0	29	-1.0	-43.98	272.09	-3.50	-47.48
CCC1=CC=CC(CNC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005018851	0	35	-1.0	-42.92	316.83	2.28	-40.64
O=C(CSC1=NNC(=O)[N-]1)N1C[C@@H]2C[C@H]1CS2=O	REAL250005018852	0	29	-1.0	-49.35	271.31	-1.31	-50.66
CC1(C)C2CC1N(C(=O)CSC1=NNC(=O)[N-]1)CCC2	REAL250005018853	0	39	-1.0	-43.33	302.19	2.79	-40.54
O=C(CSC1=NNC(=O)[N-]1)NCCC1(CO)CCC1	REAL250005018854	0	36	-1.0	-44.24	310.24	-2.28	-46.52
O=C(CSC1=NNC(=O)[N-]1)NC1(C2CCC2)CC1	REAL250005018855	0	33	-1.0	-42.66	282.68	1.41	-41.25
N#CC1(CNC(=O)CSC2=NNC(=O)[N-]2)CCCC1	REAL250005018856	0	33	-1.0	-46.03	297.11	0.71	-45.32
O=C(CSC1=NNC(=O)[N-]1)NCC1CCC(F)CC1	REAL250005018857	0	35	-1.0	-44.97	300.80	1.28	-43.69
CC(C)N1C=NC(NC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005018858	0	31	-1.0	-49.53	287.70	3.08	-46.45
COC(=O)C(CCF)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018859	0	31	-1.0	-43.36	288.32	-0.47	-43.83
CCC1CN(C(=O)CSC2=NNC(=O)[N-]2)C(C)CO1	REAL250005018860	0	36	-1.0	-42.47	303.90	0.98	-41.49
CC1CC(NC(=O)CSC2=NNC(=O)[N-]2)CO1	REAL250005018861	0	30	-1.0	-43.78	270.08	-1.80	-45.58
O=C(CSC1=NNC(=O)[N-]1)N[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250005018862	0	31	-1.0	-43.42	272.46	-1.49	-44.91
COC[C@@H]1C[C@@H](O)CN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005018863	0	34	-1.0	-49.12	297.06	-1.88	-51.00
CC1CN(C(=O)CSC2=NNC(=O)[N-]2)CC2(CCC2)O1	REAL250005018864	0	37	-1.0	-42.29	309.79	1.26	-41.03
CCCC(C)C(CO)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018865	0	38	-1.0	-43.19	321.64	-1.69	-44.88
NC(=O)[C@H]1C[C@@H](NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018866	0	30	-1.0	-47.75	277.96	-4.07	-51.82
CSC1=CC=CN=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018867	0	29	-1.0	-48.37	282.01	1.52	-46.85
CC1C(=O)N(C)CN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005018868	0	30	-1.0	-44.41	275.32	-0.30	-44.71
O=C(CSC1=NNC(=O)[N-]1)NCCC1(O)CCOC1	REAL250005018869	0	34	-1.0	-46.45	300.02	-4.64	-51.09
CCO[N-]C(=O)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018870	0	29	-2.0	-87.76	283.33	-3.17	-90.93
CN1C=C(CNC(=O)CSC2=NNC(=O)[N-]2)N=N1	REAL250005018871	0	28	-1.0	-49.66	270.76	-2.66	-52.32
CCON(C)C(=O)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018872	0	33	-1.0	-44.12	305.07	-1.75	-45.87
O=C(CSC1=NNC(=O)[N-]1)NC1(CF)CCC1	REAL250005018873	0	29	-1.0	-44.56	264.08	0.00	-44.56
O=C(CSC1=NNC(=O)[N-]1)NC1CCC2CC2C1	REAL250005018874	0	33	-1.0	-43.17	283.92	1.15	-42.02
CCOC1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005018875	0	36	-1.0	-44.17	305.93	1.01	-43.16
CCN(C(=O)CSC1=NNC(=O)[N-]1)C1CCCOC1	REAL250005018876	0	36	-1.0	-43.39	298.29	0.96	-42.43
CC1CN(C(=O)CSC2=NNC(=O)[N-]2)C2(CCC2)CO1	REAL250005018877	0	37	-1.0	-42.08	302.82	0.98	-41.10
CC1SCCC1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018878	0	30	-1.0	-42.50	279.24	0.31	-42.19
O=C(CSC1=NNC(=O)[N-]1)N1CCCC(F)(F)C1	REAL250005018879	0	29	-1.0	-45.32	263.58	1.17	-44.15
COC[C@H]1C[C@@H](O)CN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005018880	0	34	-1.0	-46.34	297.01	-1.87	-48.21
O=C(CSC1=NNC(=O)[N-]1)N1CC(N2CC[C@@H](O)C2)C1	REAL250005018881	0	37	0.0	-71.88	317.19	-1.44	-73.32
O=C(CSC1=NNC(=O)[N-]1)N1CC([N@@H+]2CC[C@@H](O)C2)C1	REAL250005018881	1	37	0.0	-72.13	317.12	-1.56	-73.69
O=C(CSC1=NNC(=O)[N-]1)N1CC([N@H+]2CC[C@@H](O)C2)C1	REAL250005018881	1	37	0.0	-72.13	317.12	-1.56	-73.69
CCC1=CC=NC=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018882	0	31	-1.0	-45.69	281.98	0.57	-45.12
CC#CCC(CO)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018883	0	31	-1.0	-45.33	293.60	-2.28	-47.61
COC1=CC=C(N(C)C(=O)CSC2=NNC(=O)[N-]2)C=C1	REAL250005018884	0	33	-1.0	-45.36	299.54	1.78	-43.58
CO[C@@H]1CCCC[C@H]1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018885	0	36	-1.0	-44.83	308.56	-0.41	-45.24
CCCCC(NC(=O)CSC1=NNC(=O)[N-]1)C(C)O	REAL250005018886	0	38	-1.0	-42.72	321.51	-1.51	-44.23
O=C(CSC1=NNC(=O)[N-]1)N1CCCCC1C1CCC1	REAL250005018887	0	39	-1.0	-42.63	309.65	3.54	-39.09
CC(COCC1CC1)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018888	0	36	-1.0	-43.14	320.11	0.40	-42.74
O=C(CSC1=NNC(=O)[N-]1)N1C[C@H]2CCCC[C@H]21	REAL250005018889	0	33	-1.0	-46.17	280.63	1.90	-44.27
CCN(CCSC)C(=O)CSC1=NNC(=O)[N-]1	REAL250005018890	0	32	-1.0	-43.71	296.83	2.11	-41.60
C[C@@H]1CC[C@@H](O)CN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005018891	0	33	-1.0	-42.91	277.37	-1.70	-44.61
CCCN1CC(NC(=O)CSC2=NNC(=O)[N-]2)CC1=O	REAL250005018892	0	36	-1.0	-49.02	320.41	-0.28	-49.30
O=C(CSC1=NNC(=O)[N-]1)N1CCC12CCCC2	REAL250005018893	0	33	-1.0	-46.30	283.73	1.89	-44.41
O=C(CSC1=NNC(=O)[N-]1)NCCN1CCCC1=O	REAL250005018894	0	33	-1.0	-51.23	300.10	-1.08	-52.31
CCN1CC(CNC(=O)CSC2=NNC(=O)[N-]2)CC1=O	REAL250005018895	0	36	-1.0	-52.25	320.06	-0.37	-52.62
O=C(CSC1=NNC(=O)[N-]1)N1CCCC(F)C1	REAL250005018896	0	29	-1.0	-43.20	258.05	1.11	-42.09
CC(C)(C)C[C@@H]1C[C@H]1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018897	0	38	-1.0	-42.84	323.54	1.87	-40.97
CN1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1=O	REAL250005018898	0	30	-1.0	-46.80	268.48	-0.92	-47.72
CCC1=NC(NC(=O)CSC2=NNC(=O)[N-]2)=NN1C	REAL250005018899	0	31	-1.0	-50.87	289.37	2.10	-48.77
O=C(CSC1=NNC(=O)[N-]1)N1CCC(C2(O)CC2)CC1	REAL250005018900	0	37	-1.0	-45.68	312.24	-0.22	-45.90
CC(C)C(C)(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018901	0	34	-1.0	-42.69	277.06	0.25	-42.44
COC(=O)CC1(NC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005018902	0	32	-1.0	-45.05	298.17	0.08	-44.97
COCC1=NNC(CNC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005018903	0	32	-1.0	-45.78	303.41	-3.13	-48.91
COCC1=NC(CNC(=O)CSC2=NNC(=O)[N-]2)=NN1	REAL250005018903	1	32	-1.0	-47.14	302.92	-2.74	-49.88
COCC1=NN=C(CNC(=O)CSC2=NNC(=O)[N-]2)N1	REAL250005018903	1	32	-1.0	-47.14	302.92	-2.74	-49.88
CC(C)C[C@@H](CO)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018904	0	35	-1.0	-43.42	304.27	-2.33	-45.75
CC(C)C[C@H](CO)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018905	0	35	-1.0	-43.44	304.27	-2.33	-45.77
O=C(CSC1=NNC(=O)[N-]1)N1CC2CCC2C1	REAL250005018906	0	30	-1.0	-43.32	261.86	1.34	-41.98
CC(C)(C)OCCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018907	0	38	-1.0	-43.61	325.36	-0.23	-43.84
CC1COC2(CCC2)CN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005018908	0	37	-1.0	-41.90	303.21	1.10	-40.80
CCO[C@H]1C[C@H](NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018909	0	33	-1.0	-43.66	296.06	-0.75	-44.41
CCNC(=O)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018910	0	29	-1.0	-45.58	273.01	-3.67	-49.25
CN(CC1C[NH+](C)C1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005018911	0	34	-1.0	-44.28	293.56	-1.69	-45.97
CN(CC1CN(C)C1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005018911	1	34	-1.0	-44.28	293.56	-1.69	-45.97
CN(C)C(=O)OCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018912	0	33	-1.0	-46.86	306.05	-1.90	-48.76
O=C(CSC1=NNC(=O)[N-]1)NC1=CN=C2C=CC=CN12	REAL250005018913	0	29	-1.0	-50.20	274.10	2.17	-48.03
C[C@@H]1CN(C(=O)CSC2=NNC(=O)[N-]2)C[C@@H](C)C1=O	REAL250005018914	0	34	-1.0	-43.13	293.20	1.59	-41.54
O=C(CSC1=NNC(=O)[N-]1)N1CC2CC1(C(F)F)C2	REAL250005018915	0	30	-1.0	-45.63	275.48	1.62	-44.01
COC1=CC=CC=C1N(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005018916	0	33	-1.0	-47.04	300.22	1.97	-45.07
CC(C#N)N(C(=O)CSC1=NNC(=O)[N-]1)C1CC1	REAL250005018917	0	30	-1.0	-44.28	275.01	1.71	-42.57
COCCN(CCF)C(=O)CSC1=NNC(=O)[N-]1	REAL250005018918	0	32	-1.0	-43.32	290.07	0.21	-43.11
O=C(CSC1=NNC(=O)[N-]1)N[C@@H]1CCC2=CC=CC=C21	REAL250005018919	0	33	-1.0	-45.75	297.21	2.10	-43.65
C=CCCSCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018920	0	33	-1.0	-44.19	314.55	1.30	-42.89
O=C(CSC1=NNC(=O)[N-]1)NCCOC1CC1(F)F	REAL250005018921	0	30	-1.0	-47.83	293.27	-1.12	-48.95
CN(CC1COCCO1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005018922	0	34	-1.0	-45.10	295.65	-0.67	-45.77
O=C(CSC1=NNC(=O)[N-]1)NC1CC2(CC2(F)F)C1	REAL250005018923	0	30	-1.0	-44.46	286.88	0.83	-43.63
CN(CC1=CCCOC1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005018924	0	34	-1.0	-45.51	295.07	0.70	-44.81
O=C(CSC1=NNC(=O)[N-]1)NCC1CCCO1	REAL250005018925	0	30	-1.0	-44.09	271.10	-1.87	-45.96
O=C(CSC1=NNC(=O)[N-]1)N1CCC(C2CCC2)CC1	REAL250005018926	0	39	-1.0	-42.90	319.46	3.64	-39.26
C[C@@]12COC[C@]1(C)CN(C(=O)CSC1=NNC(=O)[N-]1)C2	REAL250005018927	0	37	-1.0	-46.86	306.06	0.37	-46.49
O=C(CSC1=NNC(=O)[N-]1)N1CCCCC1C1CCC1	REAL250005018928	0	39	-1.0	-42.63	309.65	3.54	-39.09
O=C(CSC1=NNC(=O)[N-]1)N1CCC(O)(CO)CC1	REAL250005018929	0	34	-1.0	-44.33	290.88	-4.48	-48.81
C=CCC1(NC(=O)CSC2=NNC(=O)[N-]2)CCOCC1	REAL250005018930	0	37	-1.0	-43.65	308.43	0.36	-43.29
CC(C)(F)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018931	0	31	-1.0	-45.28	279.57	-0.10	-45.38
O=C(CSC1=NNC(=O)[N-]1)NCC1(O)CC2C=CC1C2	REAL250005018932	0	35	-1.0	-43.99	300.59	-1.64	-45.63
C=CCC1CCCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018933	0	36	-1.0	-43.70	304.33	2.85	-40.85
N#CC1CCCCC1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018934	0	33	-1.0	-48.65	295.89	0.91	-47.74
CCN1C=CC(NC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005018935	0	29	-1.0	-46.26	271.44	0.33	-45.93
CCN1N=CC(C)=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018936	0	32	-1.0	-44.24	288.05	0.85	-43.39
CCC(C)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018937	0	34	-1.0	-42.92	292.83	0.54	-42.38
O=C(CSC1=NNC(=O)[N-]1)N1CCC(O)C(F)(F)C1	REAL250005018938	0	30	-1.0	-49.35	274.45	-2.16	-51.51
C#CCC1CCCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018939	0	34	-1.0	-46.08	298.48	2.85	-43.23
O=C(CSC1=NNC(=O)[N-]1)NCCOC(F)F	REAL250005018940	0	26	-1.0	-44.63	259.23	-2.73	-47.36
CC1=CC=NC=C1CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018941	0	34	-1.0	-46.57	306.10	0.30	-46.27
CCN1C=C(CNC(=O)CSC2=NNC(=O)[N-]2)N=N1	REAL250005018942	0	31	-1.0	-49.36	292.17	-1.82	-51.18
O=C(CSC1=NNC(=O)[N-]1)[N-]OC1=CC=C(F)C=C1	REAL250005018943	0	26	-2.0	-92.27	268.82	1.17	-91.10
CC1=NN=C(CN(C)C(=O)CSC2=NNC(=O)[N-]2)O1	REAL250005018944	0	30	-1.0	-47.62	284.15	-4.04	-51.66
N#CC1=CC=CC(NNC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005018945	0	29	-1.0	-45.63	285.62	0.74	-44.89
CC1CC(C)CC(CNC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018946	0	41	-1.0	-42.44	329.04	2.19	-40.25
CC1=CC(NC(=O)CSC2=NNC(=O)[N-]2)=CC=C1Cl	REAL250005018947	0	29	-1.0	-43.28	283.58	1.84	-41.44
CC1CN(C(=O)CSC2=NNC(=O)[N-]2)CC(C)C1O	REAL250005018948	0	36	-1.0	-44.69	297.81	-0.74	-45.43
O=C(CSC1=NNC(=O)[N-]1)N1CCCC(O)(C2CC2)C1	REAL250005018949	0	37	-1.0	-44.68	304.94	0.10	-44.58
CC1=NN(C)C=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018950	0	29	-1.0	-44.89	270.82	-0.90	-45.79
O=C(CSC1=NNC(=O)[N-]1)N1CC([NH+]2CCCC2)C1	REAL250005018951	0	35	-1.0	-43.38	303.95	-0.59	-43.97
O=C(CSC1=NNC(=O)[N-]1)N1CC(N2CCCC2)C1	REAL250005018951	1	35	-1.0	-43.38	303.95	-0.59	-43.97
CN(CC1=CC=NS1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005018952	0	28	-1.0	-48.52	276.85	0.82	-47.70
O=C(CSC1=NNC(=O)[N-]1)NC1=CNN=C1C1CC1	REAL250005018953	0	30	-1.0	-43.55	279.44	-0.62	-44.17
C#CCN(C(=O)CSC1=NNC(=O)[N-]1)C1CSC1	REAL250005018954	0	29	-1.0	-44.45	278.49	2.16	-42.29
CC1(NC(=O)CSC2=NNC(=O)[N-]2)C[NH+]2CCC1CC2	REAL250005018955	0	38	-1.0	-43.21	300.64	-1.49	-44.70
CC1(NC(=O)CSC2=NNC(=O)[N-]2)CN2CCC1CC2	REAL250005018955	1	38	-1.0	-43.21	300.64	-1.49	-44.70
CC(CCNC(=O)CSC1=NNC(=O)[N-]1)[NH+](C)C	REAL250005018956	0	37	0.0	-68.76	306.89	0.27	-68.49
CC(NC(=O)CSC1=NNC(=O)[N-]1)C1(CO)CC1	REAL250005018957	0	33	-1.0	-46.07	289.79	-2.73	-48.80
CCN(C(=O)CSC1=NNC(=O)[N-]1)C1CC[N@H+](CC)C1	REAL250005018958	0	41	0.0	-57.85	326.45	3.25	-54.60
CCN(C(=O)CSC1=NNC(=O)[N-]1)C1CC[N@@H+](CC)C1	REAL250005018958	1	41	0.0	-57.85	326.45	3.25	-54.60
O=C(CSC1=NNC(=O)[N-]1)N[C@@H]1CCCC[C@H]1O	REAL250005018959	0	33	-1.0	-46.02	287.19	-2.75	-48.77
COCC1(N(C)C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005018960	0	33	-1.0	-44.85	292.91	0.01	-44.84
NC(=O)C1=COC(CNC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005018961	0	29	-1.0	-46.21	288.09	-7.68	-53.89
O=C(CSC1=NNC(=O)[N-]1)N1CCOCC1CO	REAL250005018962	0	31	-1.0	-42.42	267.96	-4.03	-46.45
O=C(CSC1=NNC(=O)[N-]1)NCC1CCC(=O)O1	REAL250005018963	0	29	-1.0	-51.03	273.33	-0.83	-51.86
O=C(CSC1=NNC(=O)[N-]1)NCC1=NN2CCCC2=C1	REAL250005018964	0	33	-1.0	-47.96	300.50	-0.66	-48.62
CN1CCN(C(=O)CSC2=NNC(=O)[N-]2)CCC1=O	REAL250005018965	0	33	-1.0	-46.19	284.48	-0.08	-46.27
O=C(CSC1=NNC(=O)[N-]1)N1CCC12CCOCC2	REAL250005018966	0	34	-1.0	-45.73	285.63	-0.05	-45.78
CC1=C(NC(=O)CSC2=NNC(=O)[N-]2)N(C)N=C1	REAL250005018967	0	29	-1.0	-43.98	266.09	-0.12	-44.10
CN1C(NC(=O)CSC2=NNC(=O)[N-]2)=NN=C1C1CC1	REAL250005018968	0	32	-1.0	-55.23	297.11	3.73	-51.50
C[C@@H]1CCN(C(=O)CSC2=NNC(=O)[N-]2)[C@H](C)C1	REAL250005018969	0	35	-1.0	-42.59	287.08	2.27	-40.32
N#CCC1CCCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018970	0	33	-1.0	-53.41	292.02	2.02	-51.39
O=C(CSC1=NNC(=O)[N-]1)NC1CC2C(C1)C2(F)F	REAL250005018971	0	30	-1.0	-44.16	280.45	0.80	-43.36
O=C(CSC1=NNC(=O)[N-]1)NNC(=O)C1=CC=NN1	REAL250005018972	0	26	-2.0	-99.85	267.67	-4.74	-104.59
O=C(CSC1=NNC(=O)[N-]1)N[N-]C(=O)C1=NNC=C1	REAL250005018972	1	26	-2.0	-99.85	267.67	-4.74	-104.59
CN(CC1=CNC=N1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005018973	0	29	-1.0	-45.48	271.42	0.55	-44.93
CN(CC1=CN=CN1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005018973	1	29	-1.0	-45.48	271.42	0.55	-44.93
COC1=CC=CC(NC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005018974	0	29	-1.0	-48.78	276.33	-0.82	-49.60
O=C(CSC1=NNC(=O)[N-]1)NC(CO)C1CCC1	REAL250005018975	0	33	-1.0	-43.28	292.65	-2.48	-45.76
CC(C)(C)[N@@H+]1CCC(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018976	0	41	0.0	-64.71	326.76	1.14	-63.57
CC(C)(C)[N@H+]1CCC(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018976	1	41	0.0	-64.71	326.76	1.14	-63.57
CCN(C(=O)CSC1=NNC(=O)[N-]1)C1CC[N@H+](C)C1	REAL250005018977	0	38	0.0	-61.08	307.75	2.33	-58.75
CCN(C(=O)CSC1=NNC(=O)[N-]1)C1CC[N@@H+](C)C1	REAL250005018977	1	38	0.0	-61.08	307.75	2.33	-58.75
CCC(C)N(CC)C(=O)CSC1=NNC(=O)[N-]1	REAL250005018978	0	34	-1.0	-43.70	280.16	2.17	-41.53
CCC(C)(C)C(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018979	0	37	-1.0	-42.90	299.38	1.11	-41.79
CC1=CC=C(F)C=C1NNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018980	0	31	-1.0	-43.13	289.00	1.14	-41.99
O=C(CSC1=NNC(=O)[N-]1)N1CC2CC1(CO)C2	REAL250005018981	0	31	-1.0	-47.33	272.44	-0.45	-47.78
C=CCN(C(=O)CSC1=NNC(=O)[N-]1)C(C)COC	REAL250005018982	0	36	-1.0	-42.81	299.33	1.54	-41.27
CC(C)(C)[N@@H+]1CCC1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018983	0	41	0.0	-63.73	324.37	1.82	-61.91
CC(C)(C)[N@H+]1CCC1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018983	1	40	-1.0	-43.55	319.17	-1.44	-44.99
CC(C)(C)N1CCC1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005018983	1	40	-1.0	-43.55	319.17	-1.44	-44.99
COCC1(NC(=O)CSC2=NNC(=O)[N-]2)CCCC1	REAL250005018984	0	36	-1.0	-43.76	305.75	-0.48	-44.24
CC1(C2CC2)CN(C(=O)CSC2=NNC(=O)[N-]2)CCO1	REAL250005018985	0	37	-1.0	-42.58	304.93	1.49	-41.09
C=CCC1CCCCC1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005018986	0	39	-1.0	-43.21	328.22	2.65	-40.56
COCC(CCNC(=O)CSC1=NNC(=O)[N-]1)OC	REAL250005018987	0	36	-1.0	-45.81	318.24	-2.49	-48.30
CC(CNC(=O)CSC1=NNC(=O)[N-]1)C1=CC=CC=N1	REAL250005018988	0	34	-1.0	-46.42	305.53	0.36	-46.06
CN1C=C(C(=O)[N-]NC(=O)CSC2=NNC(=O)[N-]2)N=N1	REAL250005018989	0	28	-2.0	-98.44	285.98	-4.88	-103.32
CC1CC(NC(=O)CSC2=NNC(=O)[N-]2)C2=NC=NN21	REAL250005018990	0	32	-1.0	-52.95	293.17	0.27	-52.68
CN(C(=O)CSC1=NNC(=O)[N-]1)C1CC(C(C)(C)C)C1	REAL250005018991	0	41	-1.0	-42.92	324.80	3.11	-39.81
COC1CCCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005018992	0	36	-1.0	-45.92	298.94	1.05	-44.87
O=C(CSC1=NNC(=O)[N-]1)N1C[C@@H]2C[C@H](O)CC[C@@H]2C1	REAL250005018993	0	37	-1.0	-46.82	309.79	-0.77	-47.59
CC1(C)CC(=O)CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018994	0	37	-1.0	-50.21	299.73	2.24	-47.97
O=C(CSC1=NNC(=O)[N-]1)N1CC(CC2=CC=CO2)C1	REAL250005018995	0	33	-1.0	-47.23	304.76	1.96	-45.27
O=C(CSC1=NNC(=O)[N-]1)N1CCCC1C(F)(F)F	REAL250005018996	0	29	-1.0	-45.75	270.53	1.37	-44.38
CCC1(CC)CCCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005018997	0	41	-1.0	-43.16	316.62	3.40	-39.76
O=C(CSC1=NNC(=O)[N-]1)NCC(O)(C1CC1)C1CC1	REAL250005018998	0	37	-1.0	-43.14	314.55	0.01	-43.13
O=C(CSC1=NNC(=O)[N-]1)NCC(O)C1CCCO1	REAL250005018999	0	34	-1.0	-44.63	299.92	-3.79	-48.42
COC(=O)C1=CCC(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005019000	0	33	-1.0	-45.84	306.67	0.50	-45.34
COC1=CC=CC(NC(=O)CSC2=NNC(=O)[N-]2)=C1C	REAL250005019001	0	33	-1.0	-44.17	293.80	0.96	-43.21
O=C(CSC1=NNC(=O)[N-]1)N1CCCC(CCF)C1	REAL250005019002	0	35	-1.0	-43.69	297.70	2.43	-41.26
O=C(CSC1=NNC(=O)[N-]1)NCC(CO)CC1CC1	REAL250005019003	0	36	-1.0	-43.93	316.22	-1.71	-45.64
NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005019004	0	31	-1.0	-51.64	284.08	-6.30	-57.94
CCOC1=CC=CC(NC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005019005	0	32	-1.0	-48.89	298.18	0.12	-48.77
CC1(C)OCC2CC21NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019006	0	34	-1.0	-43.02	290.80	-0.93	-43.95
CCC(NC(=O)CSC1=NNC(=O)[N-]1)(C1CC1)C1CC1	REAL250005019007	0	39	-1.0	-43.62	308.24	2.63	-40.99
CC(C)CCC(CO)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019008	0	38	-1.0	-43.39	326.07	-1.58	-44.97
NC(=O)[C@@H]1CCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005019009	0	30	-1.0	-54.27	271.78	-2.04	-56.31
CC12COCC1CN(C(=O)CSC1=NNC(=O)[N-]1)C2	REAL250005019010	0	34	-1.0	-43.90	289.54	-0.16	-44.06
CCC1C(=O)N(C)CCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005019011	0	36	-1.0	-47.31	307.05	0.63	-46.68
O=C(CSC1=NNC(=O)[N-]1)NC1CC(O)C12CCC2	REAL250005019012	0	34	-1.0	-45.75	297.06	-2.18	-47.93
O=C(CSC1=NNC(=O)[N-]1)N1CC[C@@]2(O)C[C@H]2C1	REAL250005019013	0	31	-1.0	-45.04	271.36	-1.81	-46.85
C=CCC1(NC(=O)CSC2=NNC(=O)[N-]2)CCCC1	REAL250005019014	0	36	-1.0	-44.03	305.42	1.81	-42.22
C[C@@H]1CCN(C(=O)CSC2=NNC(=O)[N-]2)C[C@H](C)O1	REAL250005019015	0	36	-1.0	-41.90	300.17	1.06	-40.84
O=C(CSC1=NNC(=O)[N-]1)NC1=CC=CC2=C1OCC2	REAL250005019016	0	31	-1.0	-44.83	283.12	0.58	-44.25
O=C(CSC1=NNC(=O)[N-]1)NN1CCOC1=O	REAL250005019017	0	25	-1.0	-54.32	248.16	-2.34	-56.66
C[N@@H+]1CCCCC(CNC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005019018	0	41	0.0	-69.26	325.01	1.58	-67.68
C[N@H+]1CCCCC(CNC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005019018	1	41	0.0	-69.26	325.01	1.58	-67.68
CN(C)C(=O)[C@@H]1CCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005019019	0	36	-1.0	-54.39	310.59	0.43	-53.96
O=C(CSC1=NNC(=O)[N-]1)NCCC1=COC=C1	REAL250005019020	0	29	-1.0	-45.78	276.18	-0.43	-46.21
COC1=NNC(NC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005019021	0	27	-1.0	-46.13	259.82	-3.96	-50.09
O=C(CSC1=NNC(=O)[N-]1)N1CCCC(F)(F)CC1	REAL250005019022	0	32	-1.0	-47.94	274.21	1.95	-45.99
O=C(CSC1=NNC(=O)[N-]1)NC1=CN(CCF)N=C1	REAL250005019023	0	29	-1.0	-47.71	278.22	-0.53	-48.24
CN(CC1=CN(C)N=N1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005019024	0	31	-1.0	-57.61	288.85	-0.49	-58.10
CC[C@@H]1CC[C@@H](C)N(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005019025	0	38	-1.0	-42.48	305.57	2.90	-39.58
COC(=O)N(C)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019026	0	33	-1.0	-50.01	305.31	-1.82	-51.83
O=C(CSC1=NNC(=O)[N-]1)NCC1CC=CC1	REAL250005019027	0	30	-1.0	-42.97	271.50	0.39	-42.58
NC(=O)[C@H]1C[C@H](NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005019028	0	30	-1.0	-51.90	277.37	-4.11	-56.01
O=C(CSC1=NNC(=O)[N-]1)N1NC2CCC1C2	REAL250005019029	0	29	-1.0	-45.21	257.82	-0.08	-45.29
O=C(CSC1=NNC(=O)[N-]1)NCC1CCCC2CC21	REAL250005019030	0	36	-1.0	-42.70	303.49	1.83	-40.87
C=CCOCCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019031	0	33	-1.0	-43.92	303.96	-0.79	-44.71
CC1=CN=CC(CCNC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005019032	0	33	-1.0	-48.02	306.85	-1.47	-49.49
CN1CCCC(NC(=O)CSC2=NNC(=O)[N-]2)C1=O	REAL250005019033	0	33	-1.0	-53.74	290.68	-1.35	-55.09
O=C(CSC1=NNC(=O)[N-]1)N1CC2(C1)CCCO2	REAL250005019034	0	31	-1.0	-43.66	278.80	-0.44	-44.10
COC(=O)[C@H](C)N(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005019035	0	31	-1.0	-44.92	281.87	0.67	-44.25
O=C(CSC1=NNC(=O)[N-]1)NCCC1=CON=C1	REAL250005019036	0	28	-1.0	-47.60	270.43	-0.98	-48.58
O=C(CSC1=NNC(=O)[N-]1)NCC1=CC=NS1	REAL250005019037	0	25	-1.0	-44.16	258.75	-1.34	-45.50
CCC(NC(=O)CSC1=NNC(=O)[N-]1)C1CC1	REAL250005019038	0	32	-1.0	-42.84	280.02	0.83	-42.01
CCC1COCC1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019039	0	33	-1.0	-43.13	286.28	-0.91	-44.04
N#CC1(CNC(=O)CSC2=NNC(=O)[N-]2)CCCCC1	REAL250005019040	0	36	-1.0	-46.59	310.08	1.16	-45.43
CC1=C(C#N)C(NC(=O)CSC2=NNC(=O)[N-]2)=NN1	REAL250005019041	0	27	-1.0	-48.85	271.98	-0.65	-49.50
O=C(CSC1=NNC(=O)[N-]1)N1CCSC2CCC21	REAL250005019042	0	31	-1.0	-42.14	275.69	1.95	-40.19
C[C@@H]1CC[C@@H](O)CN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005019043	0	33	-1.0	-42.91	277.37	-1.70	-44.61
O=C(CSC1=NNC(=O)[N-]1)NC1=C2NC=CC2=CC=N1	REAL250005019044	0	29	-1.0	-50.75	275.46	0.46	-50.29
C[N@@H+]1CCC[C@@H]1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019045	0	35	0.0	-65.60	292.44	0.37	-65.23
C[N@H+]1CCC[C@@H]1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019045	1	35	0.0	-65.60	292.44	0.37	-65.23
N#CC1(CNC(=O)CSC2=NNC(=O)[N-]2)CCCCC1	REAL250005019046	0	36	-1.0	-46.59	310.08	1.16	-45.43
CC1CCCC(CNC(=O)CSC2=NNC(=O)[N-]2)O1	REAL250005019047	0	36	-1.0	-43.56	303.43	-0.58	-44.14
CC1(CNC(=O)CSC2=NNC(=O)[N-]2)CC1(F)F	REAL250005019048	0	29	-1.0	-44.42	278.67	0.08	-44.34
CC(O)[C@H]1CCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005019049	0	33	-1.0	-44.57	282.78	-1.15	-45.72
O=C(CSC1=NNC(=O)[N-]1)NCCCC1CCC1	REAL250005019050	0	35	-1.0	-42.94	305.26	1.46	-41.48
CC1(CCNC(=O)CSC2=NNC(=O)[N-]2)CC1(F)F	REAL250005019051	0	32	-1.0	-44.45	295.93	0.66	-43.79
CCC(C)(NC(=O)CSC1=NNC(=O)[N-]1)C1CC1	REAL250005019052	0	35	-1.0	-44.11	290.07	0.96	-43.15
C[N@@H+]1CCCC1CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019053	0	38	0.0	-68.88	311.68	0.57	-68.31
C[N@H+]1CCCC1CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019053	1	38	0.0	-68.88	311.68	0.57	-68.31
O=C(CSC1=NNC(=O)[N-]1)N(C1CC1)C1CC1	REAL250005019054	0	30	-1.0	-44.39	254.42	1.66	-42.73
CN(NC(=O)CSC1=NNC(=O)[N-]1)C1=CC=CC=N1	REAL250005019055	0	30	-1.0	-47.43	281.69	0.85	-46.58
O=C(CSC1=NNC(=O)[N-]1)N1CCO[C@@H]2CCC[C@@H]21	REAL250005019056	0	34	-1.0	-42.86	285.20	0.64	-42.22
CC1=CC=C(O)C(CNC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005019057	0	33	-1.0	-44.94	305.42	-1.31	-46.25
CN(CC1(C)COC1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005019058	0	33	-1.0	-45.29	282.83	-0.11	-45.40
CN1N=NC(NC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005019059	0	24	-1.0	-48.68	242.33	-0.99	-49.67
CCO[C@@]1(C)C[C@H]1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019060	0	33	-1.0	-43.48	295.49	-0.76	-44.24
O=C(CSC1=NNC(=O)[N-]1)N1CCCC(C2CCC2)C1	REAL250005019061	0	39	-1.0	-43.19	319.56	3.62	-39.57
CC1CC2CCC(C1)N2C(=O)CSC1=NNC(=O)[N-]1	REAL250005019062	0	36	-1.0	-44.74	294.65	2.67	-42.07
CC1CN(C(=O)CSC2=NNC(=O)[N-]2)CC1(C)CO	REAL250005019063	0	36	-1.0	-45.44	301.40	-1.40	-46.84
COC1=CN=CC=C1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019064	0	32	-1.0	-45.27	297.54	-1.62	-46.89
O=C(CSC1=NNC(=O)[N-]1)N1C2CCC1CC1(CC1)C2	REAL250005019065	0	37	-1.0	-44.30	302.46	3.24	-41.06
CC1(C)CCC(C)(C)N(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005019066	0	41	-1.0	-42.82	317.85	3.47	-39.35
COCC1CCCN1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019067	0	35	-1.0	-46.48	308.97	-1.25	-47.73
O=C(CSC1=NNC(=O)[N-]1)N1CC2=CC=C(O)C=C2C1	REAL250005019068	0	31	-1.0	-44.63	287.78	-0.45	-45.08
CCN1N=CC=C1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019069	0	32	-1.0	-43.91	295.59	-0.69	-44.60
O=C(CSC1=NNC(=O)[N-]1)NCC1=CCCC1	REAL250005019070	0	30	-1.0	-42.58	273.04	0.50	-42.08
O=C(CSC1=NNC(=O)[N-]1)NCC1CCN1C1CC1	REAL250005019071	0	36	0.0	-66.64	304.89	1.14	-65.50
O=C(CSC1=NNC(=O)[N-]1)NCC1CC[N@@H+]1C1CC1	REAL250005019071	1	36	0.0	-66.27	302.15	0.35	-65.92
O=C(CSC1=NNC(=O)[N-]1)NCC1CC[N@H+]1C1CC1	REAL250005019071	1	36	0.0	-66.27	302.15	0.35	-65.92
NC(=O)C12CC(C1)CN2C(=O)CSC1=NNC(=O)[N-]1	REAL250005019072	0	31	-1.0	-47.45	277.23	-2.15	-49.60
O=C(CSC1=NNC(=O)[N-]1)[N-]OCC1CCC1	REAL250005019073	0	29	-2.0	-95.55	272.60	0.47	-95.08
CC(NC(=O)CSC1=NNC(=O)[N-]1)C(F)(F)F	REAL250005019074	0	25	-1.0	-41.26	252.13	-0.94	-42.20
CC(C)C1CN(C(=O)CSC2=NNC(=O)[N-]2)CC[NH2+]1	REAL250005019075	0	38	0.0	-72.66	303.01	0.52	-72.14
COC1=NOC(CNC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005019076	0	29	-1.0	-44.58	281.88	-3.57	-48.15
CC1(C)CNC(=O)C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019077	0	33	-1.0	-52.93	291.87	-2.95	-55.88
CC1(CO)CC(O)CN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005019078	0	34	-1.0	-46.41	290.54	-3.51	-49.92
C#CC(NC(=O)CSC1=NNC(=O)[N-]1)C1CCOCC1	REAL250005019079	0	35	-1.0	-45.16	312.22	0.12	-45.04
O=C(CSC1=NNC(=O)[N-]1)N1CCN2N=CC=C2C1	REAL250005019080	0	30	-1.0	-45.34	271.60	0.13	-45.21
O=C(CSC1=NNC(=O)[N-]1)NC1=CN2C=CN=C2N=C1	REAL250005019081	0	28	-1.0	-52.39	272.21	1.83	-50.56
O=C(CSC1=NNC(=O)[N-]1)N1CCC([NH+]2CCC2)CC1	REAL250005019082	0	39	0.0	-68.96	317.00	2.56	-66.40
CC(NNC(=O)CSC1=NNC(=O)[N-]1)C(F)(F)F	REAL250005019083	0	27	-1.0	-44.27	267.60	-1.56	-45.83
O=C(CSC1=NNC(=O)[N-]1)N1CCC([NH+]2CCC2)C1	REAL250005019084	0	35	-1.0	-43.33	301.11	-1.06	-44.39
O=C(CSC1=NNC(=O)[N-]1)N1CCC(N2CCC2)C1	REAL250005019084	1	35	-1.0	-43.33	301.11	-1.06	-44.39
CN1C=NN=C1C(CO)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019085	0	32	-1.0	-50.39	298.48	-2.71	-53.10
O=C(CSC1=NNC(=O)[N-]1)NCC1=NC(CO)=NN1	REAL250005019086	0	29	-1.0	-47.42	281.16	-5.54	-52.96
O=C(CSC1=NNC(=O)[N-]1)NCC1=NNC(CO)=N1	REAL250005019086	1	29	-1.0	-48.63	280.67	-5.14	-53.77
O=C(CSC1=NNC(=O)[N-]1)NCC1=NN=C(CO)N1	REAL250005019086	1	29	-1.0	-48.63	280.67	-5.14	-53.77
CC(NC(=O)CSC1=NNC(=O)[N-]1)(C1CC1)C1CC1	REAL250005019087	0	36	-1.0	-44.02	297.81	1.78	-42.24
CC(C)C(NC(=O)CSC1=NNC(=O)[N-]1)C1CC1	REAL250005019088	0	35	-1.0	-42.80	293.27	1.30	-41.50
O=C(CSC1=NNC(=O)[N-]1)N1CC2CC(O)C2C1	REAL250005019089	0	31	-1.0	-43.96	273.74	-1.94	-45.90
CC1(C)OCCC1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019090	0	36	-1.0	-44.25	305.16	-0.89	-45.14
CC1(C)CC(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005019091	0	32	-1.0	-43.15	281.20	0.36	-42.79
O=C(CSC1=NNC(=O)[N-]1)N1CCC[C@H]1C1=NNC=N1	REAL250005019092	0	32	-1.0	-46.72	286.12	1.49	-45.23
O=C(CSC1=NNC(=O)[N-]1)N1CCC[C@H]1C1=NN=CN1	REAL250005019092	1	32	-1.0	-46.72	286.12	1.49	-45.23
CC(C)[C@H](NC(=O)CSC1=NNC(=O)[N-]1)C1=NC=CN1	REAL250005019093	0	35	-1.0	-45.11	305.37	0.10	-45.01
C#CC1(O)CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005019094	0	32	-1.0	-44.31	285.45	-1.38	-45.69
CC1=CC(NNC(=O)CSC2=NNC(=O)[N-]2)=CC=[NH+]1	REAL250005019095	0	31	0.0	-61.95	284.48	-0.37	-62.32
CC1=CC=CC(NNC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005019096	0	30	-1.0	-44.28	283.67	0.25	-44.03
CC1=NN=C(NNC(=O)CSC2=NNC(=O)[N-]2)N1C	REAL250005019097	0	30	-1.0	-48.74	284.25	1.72	-47.02
O=C(CSC1=NNC(=O)[N-]1)N1CCC[C@@H]2CCCC[C@@H]21	REAL250005019098	0	39	-1.0	-43.76	304.96	3.21	-40.55
CO[C@@]1(C)C[C@H]1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019099	0	30	-1.0	-43.55	273.63	-1.72	-45.27
CCCCCCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019100	0	37	-1.0	-42.94	321.53	1.72	-41.22
O=C(CSC1=NNC(=O)[N-]1)NC1CCC2CC2C1	REAL250005019101	0	33	-1.0	-43.17	283.92	1.15	-42.02
O=C(CSC1=NNC(=O)[N-]1)NC1CCC12CCCC2	REAL250005019102	0	36	-1.0	-42.83	303.20	1.86	-40.97
O=C(CSC1=NNC(=O)[N-]1)NCCC1CC1(F)F	REAL250005019103	0	29	-1.0	-46.20	279.19	0.31	-45.89
CC(O)C1(NC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005019104	0	30	-1.0	-45.92	272.46	-2.91	-48.83
CC1(C)CC1(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019105	0	32	-1.0	-43.84	281.04	0.49	-43.35
CC(C)CC1(NC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005019106	0	35	-1.0	-43.74	299.19	2.04	-41.70
O=C(CSC1=NNC(=O)[N-]1)N1CCC2(COC2)C1	REAL250005019107	0	31	-1.0	-45.80	275.19	-0.74	-46.54
CC1(C#N)CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005019108	0	30	-1.0	-50.06	278.25	1.00	-49.06
C=C1CC2CCC(C1)N2C(=O)CSC1=NNC(=O)[N-]1	REAL250005019109	0	34	-1.0	-43.80	289.53	2.59	-41.21
CC[C@@H]1CCC[C@H](C)N1C(=O)CSC1=NNC(=O)[N-]1	REAL250005019110	0	38	-1.0	-43.51	295.45	2.47	-41.04
CCN1N=NC=C1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019111	0	31	-1.0	-45.80	290.00	-1.92	-47.72
CC1(C)CCCC1CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019112	0	41	-1.0	-42.90	333.67	2.12	-40.78
CC12CC(C1)CN2C(=O)CSC1=NNC(=O)[N-]1	REAL250005019113	0	30	-1.0	-45.08	264.41	1.40	-43.68
O=C(CSC1=NNC(=O)[N-]1)N1CCC2CC2C1	REAL250005019114	0	30	-1.0	-42.98	260.27	1.71	-41.27
CN(C(=O)CSC1=NNC(=O)[N-]1)C1CC[N@H+](C)C1	REAL250005019115	0	35	0.0	-67.88	289.62	1.34	-66.54
CN(C(=O)CSC1=NNC(=O)[N-]1)C1CC[N@@H+](C)C1	REAL250005019115	1	35	0.0	-68.29	290.53	1.42	-66.87
CN(C(=O)CSC1=NNC(=O)[N-]1)C1CCN(C)C1	REAL250005019115	1	34	-1.0	-43.33	287.41	-1.26	-44.59
CC1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1CO	REAL250005019116	0	36	-1.0	-46.80	294.29	-1.44	-48.24
CC1=CC=CC=C1N(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005019117	0	32	-1.0	-44.67	288.98	3.61	-41.06
CN(CC1=CCSC1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005019118	0	31	-1.0	-47.46	288.89	2.30	-45.16
CC1=CC(C)=CC(CNC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005019119	0	35	-1.0	-43.03	316.76	2.17	-40.86
CCSC1(CNC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005019120	0	33	-1.0	-43.00	309.81	1.31	-41.69
CC(C)(C)N1N=CC=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019121	0	35	-1.0	-44.41	302.01	1.62	-42.79
O=C(CSC1=NNC(=O)[N-]1)NCC1CCC2CC2C1	REAL250005019122	0	36	-1.0	-42.60	303.59	1.92	-40.68
CCN1N=CC(CNC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005019123	0	31	-1.0	-45.60	292.62	-2.12	-47.72
C=CCC1CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005019124	0	33	-1.0	-43.93	292.58	2.15	-41.78
COC(=O)[C@H]1C[C@H](NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005019125	0	32	-1.0	-45.96	295.57	-0.04	-46.00
CC1(C)C(CNC(=O)CSC2=NNC(=O)[N-]2)C1(F)F	REAL250005019126	0	32	-1.0	-44.72	294.59	0.58	-44.14
O=C(CSC1=NNC(=O)[N-]1)N1CCC2COCC2C1	REAL250005019127	0	34	-1.0	-43.92	285.84	0.13	-43.79
N#CC1CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005019128	0	27	-1.0	-48.68	257.28	0.52	-48.16
O=C(CSC1=NNC(=O)[N-]1)N(CCC1CC1)CC1CC1	REAL250005019129	0	39	-1.0	-43.35	336.21	4.76	-38.59
O=C(CSC1=NNC(=O)[N-]1)N1CCC(O)(C2CC2)CC1	REAL250005019130	0	37	-1.0	-43.03	305.21	0.31	-42.72
CC1CC(CNC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005019131	0	32	-1.0	-42.86	283.26	0.53	-42.33
C=CCCC(C)(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019132	0	35	-1.0	-42.89	296.40	0.98	-41.91
O=C(CSC1=NNC(=O)[N-]1)NCC1CCC(O)CC1	REAL250005019133	0	36	-1.0	-44.36	307.11	-2.08	-46.44
C=CCOCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019134	0	30	-1.0	-44.36	282.39	-1.53	-45.89
C=CC(C)(C)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019135	0	35	-1.0	-42.89	299.42	0.67	-42.22
CN(C)C(=O)C(C)(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019136	0	35	-1.0	-44.43	295.09	-0.70	-45.13
C#CCCN(CCOC)C(=O)CSC1=NNC(=O)[N-]1	REAL250005019137	0	34	-1.0	-44.79	310.91	1.37	-43.42
CCC[N@@H+]1CCC(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005019138	0	38	0.0	-68.79	317.62	1.15	-67.64
CCC[N@H+]1CCC(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005019138	1	38	0.0	-68.24	317.10	1.03	-67.21
O=C(CSC1=NNC(=O)[N-]1)N1CC(CC2CC2)C1	REAL250005019139	0	33	-1.0	-44.31	295.74	2.39	-41.92
C[C@@H]1C2=CC=CC=C2CN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005019140	0	33	-1.0	-43.46	295.10	3.11	-40.35
O=C(CSC1=NNC(=O)[N-]1)NC1CC(CO)C1	REAL250005019141	0	30	-1.0	-45.58	273.07	-3.40	-48.98
CC(=O)N1CC[C@@H](NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005019142	0	33	-1.0	-53.50	296.49	-1.47	-54.97
O=C(CSC1=NNC(=O)[N-]1)N[C@H]1CCNC1=O	REAL250005019143	0	27	-1.0	-53.71	255.13	-4.35	-58.06
COC(=O)N(C)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019144	0	33	-1.0	-50.01	305.31	-1.82	-51.83
O=C(CSC1=NNC(=O)[N-]1)NCC1=CC=NS1	REAL250005019145	0	25	-1.0	-44.16	258.75	-1.34	-45.50
CCCC(CNC(=O)CSC1=NNC(=O)[N-]1)OCC	REAL250005019146	0	38	-1.0	-43.19	330.10	0.28	-42.91
O=C(CSC1=NNC(=O)[N-]1)N1CC2C3COCC3C2C1	REAL250005019147	0	35	-1.0	-47.08	285.47	0.91	-46.17
C#CCC1CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005019148	0	31	-1.0	-46.15	285.66	2.10	-44.05
O=C(CSC1=NNC(=O)[N-]1)N1C[C@@H](CO)[C@H](CO)C1	REAL250005019149	0	34	-1.0	-47.11	299.98	-5.20	-52.31
O=C(CSC1=NNC(=O)[N-]1)N1C[C@H](O)[C@@H](O)C1	REAL250005019150	0	28	-1.0	-45.56	259.75	-6.53	-52.09
CC[C@@H]1CN(C(=O)CSC2=NNC(=O)[N-]2)C[C@H](C)[NH2+]1	REAL250005019151	0	38	0.0	-68.14	310.34	0.79	-67.35
CC1=CN(C)N=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019152	0	29	-1.0	-51.05	273.48	0.38	-50.67
CN(CC1CC1(C)C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005019153	0	35	-1.0	-44.03	303.82	2.67	-41.36
O=C(CSC1=NNC(=O)[N-]1)NCCCC1=CC=CO1	REAL250005019154	0	32	-1.0	-45.42	297.70	0.51	-44.91
CC(CNC(=O)CSC1=NNC(=O)[N-]1)C1CCCCC1	REAL250005019155	0	41	-1.0	-42.75	330.88	2.35	-40.40
O=C(CSC1=NNC(=O)[N-]1)N1CC2CCC1C(CO)C2	REAL250005019156	0	37	-1.0	-45.78	304.10	-0.77	-46.55
O=C(CSC1=NNC(=O)[N-]1)NCC1SCCS1	REAL250005019157	0	28	-1.0	-43.97	278.25	0.49	-43.48
CC1=CC=C(NNC(=O)CSC2=NNC(=O)[N-]2)C=C1F	REAL250005019158	0	31	-1.0	-43.40	291.47	1.06	-42.34
O=C(CSC1=NNC(=O)[N-]1)N1CC2CCC(C2)C1	REAL250005019159	0	33	-1.0	-43.76	273.00	2.54	-41.22
O=C(CSC1=NNC(=O)[N-]1)NNC(=O)C1=CNN=C1	REAL250005019160	0	27	-1.0	-46.57	268.86	-3.96	-50.53
CC(CNC(=O)CSC1=NNC(=O)[N-]1)S(C)(=O)=O	REAL250005019161	0	31	-1.0	-53.69	290.26	-3.54	-57.23
O=C(CSC1=NNC(=O)[N-]1)NCCOCCF	REAL250005019162	0	29	-1.0	-46.68	276.07	-1.96	-48.64
CN=S(C)(=O)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019163	0	32	-1.0	-53.99	302.26	-4.77	-58.76
O=C(CSC1=NNC(=O)[N-]1)N1CCC2=NC=CN=C2C1	REAL250005019164	0	31	-1.0	-45.60	280.34	-0.49	-46.09
O=C(CSC1=NNC(=O)[N-]1)N(CC1CC1)CC1CC1	REAL250005019165	0	36	-1.0	-43.40	317.14	4.08	-39.32
C[C@H]1C2=CC=CC=C2CN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005019166	0	33	-1.0	-43.47	295.10	3.11	-40.36
CN(CC(=O)N1CCCC1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005019167	0	36	-1.0	-51.89	316.29	1.10	-50.79
O=C(CSC1=NNC(=O)[N-]1)NC1=CC=C[N+]([O-])=C1	REAL250005019168	0	26	-1.0	-52.49	255.30	-0.63	-53.12
CN1OC(=O)C=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019169	0	26	-1.0	-52.96	252.43	1.00	-51.96
O=C(CSC1=NNC(=O)[N-]1)N1CCC(CO)(CO)C1	REAL250005019170	0	34	-1.0	-49.06	295.48	-3.71	-52.77
COC1=CN=CC(CNC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005019171	0	32	-1.0	-44.89	298.38	-1.67	-46.56
O=C(CSC1=NNC(=O)[N-]1)NC1CCN2C=NC=C12	REAL250005019172	0	30	-1.0	-51.51	276.81	0.52	-50.99
CN(CC[N@H+](C)CCO)C(=O)CSC1=NNC(=O)[N-]1	REAL250005019173	0	38	0.0	-65.54	317.90	-1.27	-66.81
CN(CC[N@@H+](C)CCO)C(=O)CSC1=NNC(=O)[N-]1	REAL250005019173	1	38	0.0	-62.74	317.85	-1.28	-64.02
CN1C=NC=C1C(CO)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019174	0	33	-1.0	-47.58	302.19	-2.55	-50.13
CC1CC(CNC(=O)CSC2=NNC(=O)[N-]2)CC(=O)N1	REAL250005019175	0	36	-1.0	-48.98	314.26	-1.98	-50.96
CC(C)(CNC(=O)CSC1=NNC(=O)[N-]1)N1C=CN=C1	REAL250005019176	0	35	-1.0	-47.19	307.88	1.37	-45.82
CN(C(=O)CSC1=NNC(=O)[N-]1)C1=N[N-]N=N1	REAL250005019177	0	23	-2.0	-88.60	232.67	-0.45	-89.05
CN(C(=O)CSC1=NNC(=O)[N-]1)C1=NN=N[N-]1	REAL250005019177	1	23	-2.0	-88.64	232.53	-0.42	-89.06
CN1N=CC(NC(=O)CSC2=NNC(=O)[N-]2)=C1Cl	REAL250005019178	0	26	-1.0	-43.75	265.83	-1.16	-44.91
O=C(CSC1=NNC(=O)[N-]1)N1CCC2=NC(F)=CC=C21	REAL250005019179	0	29	-1.0	-42.39	269.76	0.87	-41.52
O=C(CSC1=NNC(=O)[N-]1)NCCCC1=CNNC1=O	REAL250005019180	0	33	-1.0	-57.39	306.78	-2.97	-60.36
CC1=NNN=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019181	0	25	-1.0	-47.54	245.39	-2.45	-49.99
O=C(CSC1=NNC(=O)[N-]1)N1CC=CC12CCCCC2	REAL250005019183	0	37	-1.0	-41.56	293.28	2.76	-38.80
CN1C(=O)CN=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019184	0	27	-1.0	-47.53	259.74	-0.72	-48.25
O=C(CSC1=NNC(=O)[N-]1)N1CCCC2=NNC=C2C1	REAL250005019185	0	33	-1.0	-46.83	287.77	0.34	-46.49
CN1CCN(C(=O)CSC2=NNC(=O)[N-]2)C(CO)C1	REAL250005019186	0	35	-1.0	-42.31	292.87	-4.14	-46.45
N#CC1=C(N)N(C(=O)CSC2=NNC(=O)[N-]2)N=C1	REAL250005019187	0	24	-1.0	-41.77	248.66	-0.90	-42.67
CC(NC(=O)CSC1=NNC(=O)[N-]1)C1=NC=CN1C	REAL250005019188	0	32	-1.0	-45.35	293.86	-0.07	-45.42
CC(C)(CNC(=O)CSC1=NNC(=O)[N-]1)N1C=CC=N1	REAL250005019189	0	35	-1.0	-48.90	309.72	0.21	-48.69
CC1=CC=CC(CO[N-]C(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005019190	0	31	-2.0	-98.77	298.65	0.18	-98.59
CC1=C(NC(=O)CSC2=NNC(=O)[N-]2)C=NN1CCO	REAL250005019191	0	33	-1.0	-48.45	301.47	-3.51	-51.96
O=C(CSC1=NNC(=O)[N-]1)N1CC2CC1CC(O)C2	REAL250005019192	0	34	-1.0	-44.90	285.93	-1.01	-45.91
CC1C2CCC(CC1O)N2C(=O)CSC1=NNC(=O)[N-]1	REAL250005019193	0	37	-1.0	-46.77	299.08	-0.27	-47.04
CC1C2CCC(CC1O)N2C(=O)CSC1=NNC(=O)[N-]1	REAL250005019194	0	37	-1.0	-46.77	299.08	-0.27	-47.04
CC1=CC=C(CNC(=O)CSC2=NNC(=O)[N-]2)O1	REAL250005019195	0	29	-1.0	-43.83	276.61	-0.20	-44.03
CC1=CC(NC(=O)CSC2=NNC(=O)[N-]2)=CS1	REAL250005019196	0	26	-1.0	-43.49	259.70	0.46	-43.03
CC(O)C(O)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019197	0	30	-1.0	-45.43	276.70	-7.07	-52.50
O=C(CSC1=NNC(=O)[N-]1)NCCC1CCCS1	REAL250005019198	0	33	-1.0	-46.62	300.30	1.00	-45.62
CC1=CNC(CNC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005019199	0	29	-1.0	-46.57	275.29	-1.85	-48.42
O=C(CSC1=NNC(=O)[N-]1)NN1C=CC(=O)NC1=O	REAL250005019200	0	26	-1.0	-48.53	262.38	-2.95	-51.48
O=C(CSC1=NNC(=O)[N-]1)NC1CC(CO)(CO)C1	REAL250005019201	0	34	-1.0	-47.99	299.72	-4.64	-52.63
CN(OCC(F)(F)F)C(=O)CSC1=NNC(=O)[N-]1	REAL250005019202	0	26	-1.0	-42.95	265.67	0.25	-42.70
CC1=CC=CC=C1[C@@H](C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019203	0	35	-1.0	-43.33	305.78	2.18	-41.15
O=C(CSC1=NNC(=O)[N-]1)NCC1(F)CCOCC1	REAL250005019204	0	33	-1.0	-43.67	291.33	-1.10	-44.77
CC(C)OCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019205	0	32	-1.0	-43.98	289.76	-1.36	-45.34
CC1(F)CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005019206	0	32	-1.0	-42.84	277.33	1.66	-41.18
O=C(CSC1=NNC(=O)[N-]1)NCC1=CC=NC(F)=C1	REAL250005019207	0	28	-1.0	-45.48	275.25	-0.97	-46.45
CC(CCC(F)F)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019208	0	31	-1.0	-46.24	289.45	0.64	-45.60
CC(CC1CCC1)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019209	0	35	-1.0	-43.48	301.34	1.75	-41.73
O=C(CSC1=NNC(=O)[N-]1)NCC1CCC2(CC2)CC1	REAL250005019210	0	39	-1.0	-42.71	327.48	2.56	-40.15
CS[C@H]1C[C@H](NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005019211	0	30	-1.0	-43.21	285.25	0.44	-42.77
CON(C)C(=O)[C@H](C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019212	0	33	-1.0	-46.73	301.18	-1.18	-47.91
C#CCC(CCOC)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019213	0	34	-1.0	-45.65	309.78	-0.17	-45.82
O=C(CSC1=NNC(=O)[N-]1)N1CCCC2(CC2)CC1	REAL250005019214	0	36	-1.0	-43.94	295.80	3.08	-40.86
C#CCC(COC)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019215	0	31	-1.0	-44.81	287.58	-0.99	-45.80
CN(CCNC(=O)CSC1=NNC(=O)[N-]1)CC(F)F	REAL250005019216	0	33	-1.0	-46.86	298.66	-2.13	-48.99
COC1=CN=C(F)C(NC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005019217	0	29	-1.0	-44.33	277.47	-1.77	-46.10
O=C(CSC1=NNC(=O)[N-]1)NCC(O)C1=CC=CN=C1	REAL250005019218	0	32	-1.0	-46.92	298.32	-3.35	-50.27
O=C(CSC1=NNC(=O)[N-]1)NCC(O)C1=CC=NC=C1	REAL250005019219	0	32	-1.0	-46.62	298.47	-3.32	-49.94
O=C(CSC1=NNC(=O)[N-]1)NC1=CC=NS1	REAL250005019220	0	22	-1.0	-45.10	232.91	-1.46	-46.56
CC1(C)CC(=O)NCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005019221	0	36	-1.0	-45.09	293.34	-1.23	-46.32
NC(=O)C1(O)CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005019222	0	28	-1.0	-50.36	267.04	-6.89	-57.25
CC(C)N1N=NC(NC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005019223	0	30	-1.0	-48.20	284.98	0.53	-47.67
O=C(CSC1=NNC(=O)[N-]1)N1CCC2=NOC=C2C1	REAL250005019224	0	29	-1.0	-46.05	265.08	0.49	-45.56
CCN1N=C(C)C=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019225	0	32	-1.0	-45.22	291.96	0.85	-44.37
CO[C@H]1C[C@H](NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005019226	0	30	-1.0	-46.04	274.30	-1.75	-47.79
CC=CCC1CCCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005019227	0	39	-1.0	-43.75	327.24	3.75	-40.00
O=C(CSC1=NNC(=O)[N-]1)N1CC(C2=CC=CC=N2)C1	REAL250005019228	0	32	-1.0	-46.32	293.65	1.18	-45.14
C[NH+](C)C1(C)CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005019229	0	41	0.0	-68.24	310.32	2.03	-66.21
CN(C(=O)CSC1=NNC(=O)[N-]1)C1CS(=O)(=O)C1	REAL250005019230	0	29	-1.0	-50.60	272.50	-3.23	-53.83
O=C(CSC1=NNC(=O)[N-]1)NC1COCCC1=O	REAL250005019231	0	29	-1.0	-48.74	269.89	-2.72	-51.46
O=C(CSC1=NNC(=O)[N-]1)N1C[C@@H]2C[C@H]1CO2	REAL250005019232	0	28	-1.0	-44.59	253.37	-0.83	-45.42
CON(C)C(=O)[C@@H](C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019233	0	33	-1.0	-47.00	300.25	-1.20	-48.20
O=C(CSC1=NNC(=O)[N-]1)N1CC=CC12CCCC2	REAL250005019234	0	34	-1.0	-44.74	290.18	2.68	-42.06
O=C(CSC1=NNC(=O)[N-]1)NCC[N@H+]1CC[C@H](O)C1	REAL250005019235	0	36	0.0	-69.07	308.40	-3.07	-72.14
O=C(CSC1=NNC(=O)[N-]1)NCC[N@@H+]1CC[C@H](O)C1	REAL250005019235	1	36	0.0	-69.16	308.89	-3.06	-72.22
O=C(CSC1=NNC(=O)[N-]1)NCCN1CC[C@H](O)C1	REAL250005019235	1	35	-1.0	-45.58	304.38	-5.69	-51.27
C[C@H](NC(=O)CSC1=NNC(=O)[N-]1)C1=NC=CC=C1F	REAL250005019236	0	31	-1.0	-45.73	293.48	-0.05	-45.78
O=C(CSC1=NNC(=O)[N-]1)N1CC[C@@H]2CC[C@@H](O)[C@@H]21	REAL250005019237	0	34	-1.0	-47.40	288.73	-1.24	-48.64
O=C(CSC1=NNC(=O)[N-]1)NCCC1=CC(=O)NC=C1	REAL250005019238	0	32	-1.0	-54.19	300.12	-1.48	-55.67
O=C(CSC1=NNC(=O)[N-]1)NCC1=CC=CNC1=O	REAL250005019239	0	29	-1.0	-54.53	277.57	-2.24	-56.77
C[C@]12CCCC[C@H]1CN2C(=O)CSC1=NNC(=O)[N-]1	REAL250005019240	0	36	-1.0	-46.21	298.63	2.45	-43.76
O=C(CSC1=NNC(=O)[N-]1)N1C[C@@H]2C(=O)OC[C@@H]2C1	REAL250005019241	0	30	-1.0	-48.27	273.01	0.45	-47.82
O=C(CSC1=NNC(=O)[N-]1)NCCC1=CN=CS1	REAL250005019242	0	28	-1.0	-46.25	280.20	-1.15	-47.40
CC(NC(=O)CSC1=NNC(=O)[N-]1)C1=CC=NS1	REAL250005019243	0	28	-1.0	-43.76	277.91	-0.51	-44.27
CO[C@H]1C[C@@H](CNC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005019244	0	33	-1.0	-44.91	295.68	-1.14	-46.05
CC1=CC(O)=CC(NC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005019245	0	30	-1.0	-46.93	280.29	-1.45	-48.38
CCC(O)(CC)CN(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005019246	0	38	-1.0	-44.96	307.86	-0.29	-45.25
O=C(CSC1=NNC(=O)[N-]1)NCC1CCCC12CC2	REAL250005019247	0	36	-1.0	-42.86	307.51	1.70	-41.16
O=C(CSC1=NNC(=O)[N-]1)N[C@@H]1CCCC[C@@H]1F	REAL250005019248	0	32	-1.0	-42.83	280.96	0.58	-42.25
CN1N=CC(NC(=O)CSC2=NNC(=O)[N-]2)=C1C1CC1	REAL250005019249	0	33	-1.0	-47.22	299.44	0.43	-46.79
O=C(CSC1=NNC(=O)[N-]1)NCCC1=CN=CN=C1	REAL250005019250	0	30	-1.0	-47.74	285.08	-0.37	-48.11
COC(=O)CC(O)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019251	0	32	-1.0	-48.70	300.83	-3.32	-52.02
O=C(CSC1=NNC(=O)[N-]1)NC1COC(C2CC2)C1	REAL250005019252	0	34	-1.0	-44.02	301.69	-0.29	-44.31
O=C(CSC1=NNC(=O)[N-]1)N1C2CCC1CC(=O)NC2	REAL250005019253	0	34	-1.0	-45.29	285.24	-0.66	-45.95
C#CCN1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005019254	0	33	-1.0	-43.63	293.40	-0.17	-43.80
O=C(CSC1=NNC(=O)[N-]1)N1CCN2C=CN=C21	REAL250005019255	0	27	-1.0	-49.88	255.43	2.77	-47.11
CC1CC2=CN=CC=C2N1C(=O)CSC1=NNC(=O)[N-]1	REAL250005019256	0	32	-1.0	-43.91	281.33	1.66	-42.25
CC1=NC=CC=C1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019257	0	31	-1.0	-44.28	286.15	-0.17	-44.45
CC(CNC(=O)CSC1=NNC(=O)[N-]1)C1=CC=NC=C1	REAL250005019258	0	34	-1.0	-45.79	306.35	0.46	-45.33
CC1(CNC(=O)CSC2=NNC(=O)[N-]2)CC2CC2C1	REAL250005019259	0	36	-1.0	-42.47	305.93	1.89	-40.58
CN(C(=O)CSC1=NNC(=O)[N-]1)[C@@H]1CCCC[C@H]1O	REAL250005019260	0	36	-1.0	-47.49	300.84	-0.88	-48.37
COC(=O)COCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019261	0	32	-1.0	-51.50	304.00	-1.39	-52.89
O=C(CSC1=NNC(=O)[N-]1)NC1CC2(CC2)C1	REAL250005019262	0	30	-1.0	-43.24	273.28	0.65	-42.59
O=C(CSC1=NNC(=O)[N-]1)NC1CCCC12CC2	REAL250005019263	0	33	-1.0	-42.91	288.01	1.50	-41.41
O=C(CSC1=NNC(=O)[N-]1)N[C@@H]1COC[C@@H]1O	REAL250005019264	0	28	-1.0	-45.55	258.70	-5.59	-51.14
O=C(CSC1=NNC(=O)[N-]1)N1CCC(CCF)CC1	REAL250005019265	0	35	-1.0	-44.92	297.34	2.44	-42.48
O=C(CSC1=NNC(=O)[N-]1)NCC[N@H+]1CC[C@@H](O)C1	REAL250005019266	0	36	0.0	-69.45	309.08	-3.08	-72.53
O=C(CSC1=NNC(=O)[N-]1)NCC[N@@H+]1CC[C@@H](O)C1	REAL250005019266	1	36	0.0	-69.08	308.37	-3.06	-72.14
O=C(CSC1=NNC(=O)[N-]1)NCCN1CC[C@@H](O)C1	REAL250005019266	1	35	-1.0	-45.66	305.82	-5.48	-51.14
CCON1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005019267	0	35	-1.0	-43.49	303.99	-0.20	-43.69
COC1=CN=CC(NC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005019268	0	29	-1.0	-46.25	272.58	-1.77	-48.02
C=CCCC(C)(C)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019269	0	38	-1.0	-42.79	319.95	1.88	-40.91
CC1=CC(C)=C(O)C(NC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005019270	0	33	-1.0	-44.23	299.65	-0.59	-44.82
CN(C)C1=CN=CC(NC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005019271	0	33	-1.0	-44.65	293.70	-0.66	-45.31
CSC1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005019272	0	33	-1.0	-44.10	293.18	2.06	-42.04
CCC(C)(C)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019273	0	37	-1.0	-42.96	304.99	0.76	-42.20
CC1=C(C)C(CNC(=O)CSC2=NNC(=O)[N-]2)=CS1	REAL250005019274	0	32	-1.0	-42.54	302.89	1.21	-41.33
O=C(CSC1=NNC(=O)[N-]1)NCCC(O)C(F)F	REAL250005019275	0	29	-1.0	-47.69	279.17	-3.60	-51.29
CC1=NC=C(C(C)NC(=O)CSC2=NNC(=O)[N-]2)S1	REAL250005019276	0	31	-1.0	-43.73	299.70	-0.39	-44.12
CN(C(=O)CSC1=NNC(=O)[N-]1)[C@H]1C[C@@H](C(N)=O)C1	REAL250005019277	0	33	-1.0	-48.26	290.62	-2.37	-50.63
C[C@@H]1C[C@H](O)CCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005019278	0	33	-1.0	-44.56	277.37	-1.68	-46.24
CC12CC1(CNC(=O)CSC1=NNC(=O)[N-]1)C2	REAL250005019279	0	30	-1.0	-42.64	277.67	0.81	-41.83
O=C(CSC1=NNC(=O)[N-]1)N1CC(O)CC1C1CC1	REAL250005019280	0	34	-1.0	-44.86	293.64	-1.10	-45.96
O=C(CSC1=NNC(=O)[N-]1)NCC1CC(O)C1	REAL250005019281	0	30	-1.0	-44.49	273.60	-3.50	-47.99
O=C(CSC1=NNC(=O)[N-]1)NC[C@@H]1C[C@H](O)C1	REAL250005019282	0	30	-1.0	-45.62	273.66	-3.52	-49.14
O=C(CSC1=NNC(=O)[N-]1)NC1CCOCC1O	REAL250005019283	0	31	-1.0	-45.08	274.26	-4.78	-49.86
O=C(CSC1=NNC(=O)[N-]1)NC1=C2N=COC2=CC=C1	REAL250005019284	0	28	-1.0	-46.51	269.01	-2.34	-48.85
C[NH+](C)CC#CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019285	0	33	0.0	-69.49	301.25	0.67	-68.82
CC1=CC(N(C)C(=O)CSC2=NNC(=O)[N-]2)=CC=C1O	REAL250005019286	0	33	-1.0	-45.99	301.14	0.38	-45.61
CN1CC2CCC(C1)N2C(=O)CSC1=NNC(=O)[N-]1	REAL250005019287	0	35	-1.0	-43.56	293.49	0.37	-43.19
C[NH+]1CC2CCC(C1)N2C(=O)CSC1=NNC(=O)[N-]1	REAL250005019287	1	36	0.0	-70.35	293.06	2.22	-68.13
COCC1(C2CC2)CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005019288	0	37	-1.0	-46.12	320.06	1.91	-44.21
CN(C)C(=O)[C@@H]1CCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005019289	0	36	-1.0	-54.39	310.59	0.43	-53.96
CN(C(=O)CSC1=NNC(=O)[N-]1)C1CCCC1C#N	REAL250005019290	0	33	-1.0	-50.53	290.84	2.00	-48.53
CCC1(O)CCCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005019291	0	36	-1.0	-44.26	297.14	-0.76	-45.02
O=C(CSC1=NNC(=O)[N-]1)N1CC(C2=CC=CC=C2)C1	REAL250005019292	0	33	-1.0	-44.46	298.65	2.91	-41.55
CN1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1CO	REAL250005019293	0	35	-1.0	-44.50	293.40	-3.81	-48.31
CC1CN(C(=O)CSC2=NNC(=O)[N-]2)CC2=CNN=C21	REAL250005019294	0	33	-1.0	-46.28	290.79	0.18	-46.10
O=C(CSC1=NNC(=O)[N-]1)NC12CC[NH+](CC1)C2	REAL250005019295	0	33	0.0	-68.97	278.20	-0.82	-69.79
O=C(CSC1=NNC(=O)[N-]1)NC12CCN(CC1)C2	REAL250005019295	1	32	-1.0	-43.06	274.47	-3.73	-46.79
CS(C)(=O)=NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019296	0	24	-1.0	-61.35	241.72	-3.06	-64.41
CC1=C(NC(=O)CSC2=NNC(=O)[N-]2)C=CS1	REAL250005019297	0	26	-1.0	-42.89	255.75	0.50	-42.39
N#CC1=CC=CC(O[N-]C(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005019298	0	27	-2.0	-95.12	283.27	1.49	-93.63
O=C(CSC1=NNC(=O)[N-]1)NC1=C2CCCCN2N=C1	REAL250005019299	0	33	-1.0	-48.21	291.43	0.12	-48.09
COCC(C)(CO)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019300	0	33	-1.0	-43.79	289.66	-4.87	-48.66
CC(NC(=O)CSC1=NNC(=O)[N-]1)C12CC1CCCC2	REAL250005019301	0	39	-1.0	-42.58	319.91	2.42	-40.16
O=C(CSC1=NNC(=O)[N-]1)N1CC2CCC(C1)O2	REAL250005019302	0	31	-1.0	-42.85	265.05	0.11	-42.74
CC(C)O[C@@]1(C)C[C@H]1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019303	0	36	-1.0	-42.09	312.31	0.46	-41.63
O=C(CSC1=NNC(=O)[N-]1)NCC(=O)C1CCCC1	REAL250005019304	0	34	-1.0	-44.11	300.49	0.56	-43.55
CC1(C(=O)CNC(=O)CSC2=NNC(=O)[N-]2)CCCC1	REAL250005019305	0	37	-1.0	-43.61	317.15	0.95	-42.66
O=C(CSC1=NNC(=O)[N-]1)N1C[C@@H]2CCC[C@]2(CO)C1	REAL250005019306	0	37	-1.0	-47.40	309.25	-0.45	-47.85
CCN1CCC(NC(=O)CSC2=NNC(=O)[N-]2)C1=O	REAL250005019307	0	33	-1.0	-54.91	298.95	-1.08	-55.99
O=C(CSC1=NNC(=O)[N-]1)N1CCC12CC(CO)C2	REAL250005019308	0	34	-1.0	-50.31	301.19	-1.55	-51.86
CC1CC(NC(=O)CSC2=NNC(=O)[N-]2)C(C)O1	REAL250005019309	0	33	-1.0	-42.42	286.59	-0.70	-43.12
O=C(CSC1=NNC(=O)[N-]1)NC12CC1CCCC2	REAL250005019310	0	33	-1.0	-43.10	279.84	0.93	-42.17
COC1CCC(C)N(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005019311	0	36	-1.0	-42.06	298.98	0.66	-41.40
CC1OC(C)C(NC(=O)CSC2=NNC(=O)[N-]2)C1C	REAL250005019312	0	36	-1.0	-43.05	307.60	-0.07	-43.12
O=C(CSC1=NNC(=O)[N-]1)N1CCOC(CCF)C1	REAL250005019313	0	33	-1.0	-43.42	291.46	0.33	-43.09
CN(C[C@H]1C[C@@H](O)C1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005019314	0	33	-1.0	-45.83	290.31	-1.37	-47.20
O=C(CSC1=NNC(=O)[N-]1)NC1C2CC3COC1C3C2	REAL250005019315	0	35	-1.0	-47.76	293.45	-0.44	-48.20
CC1C(=O)CC2CCC1N2C(=O)CSC1=NNC(=O)[N-]1	REAL250005019316	0	35	-1.0	-43.73	295.63	1.81	-41.92
CC1=CC=C(O)C=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019317	0	30	-1.0	-46.02	277.67	-1.23	-47.25
COCC1CCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005019318	0	33	-1.0	-46.56	285.79	1.51	-45.05
O=C(CSC1=NNC(=O)[N-]1)N[C@@H]1C[C@H]1C1=CSC=C1	REAL250005019319	0	30	-1.0	-44.37	292.29	1.23	-43.14
COC1=CC=C(NC(=O)CSC2=NNC(=O)[N-]2)C(F)=C1	REAL250005019320	0	30	-1.0	-42.50	282.47	0.13	-42.37
N#CC1=CC(F)=CC(NC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005019321	0	27	-1.0	-45.36	275.14	1.19	-44.17
CCCC(CCO)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019322	0	35	-1.0	-43.97	302.06	-2.38	-46.35
O=C(CSC1=NNC(=O)[N-]1)NCCC1CC=CCC1	REAL250005019323	0	36	-1.0	-43.49	308.62	1.73	-41.76
CC1(C)CCC(C)(NC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005019324	0	41	-1.0	-43.01	319.71	2.34	-40.67
O=C(CSC1=NNC(=O)[N-]1)N[C@H]1C[C@@H](CO)C1	REAL250005019325	0	30	-1.0	-45.99	273.20	-3.45	-49.44
O=C(CSC1=NNC(=O)[N-]1)NCC12CC(C1)CO2	REAL250005019326	0	31	-1.0	-44.12	279.05	-1.45	-45.57
CN1CCOCC1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019327	0	35	-1.0	-42.91	299.05	-3.20	-46.11
O=C(CSC1=NNC(=O)[N-]1)NC1=CC=C2OC=CC2=C1	REAL250005019328	0	29	-1.0	-47.55	275.28	1.07	-46.48
O=C(CSC1=NNC(=O)[N-]1)NC1=CC=CC(F)=C1O	REAL250005019329	0	27	-1.0	-43.18	264.43	-1.93	-45.11
O=C(CSC1=NNC(=O)[N-]1)NC1=CC=CC(F)=C1[O-]	REAL250005019329	1	26	-2.0	-88.86	260.02	-1.16	-90.02
CC1CC(F)(F)CCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005019330	0	32	-1.0	-42.01	277.63	1.76	-40.25
O=C(CSC1=NNC(=O)[N-]1)NCCC1CCSC1	REAL250005019331	0	33	-1.0	-45.72	299.81	0.90	-44.82
O=C(CSC1=NNC(=O)[N-]1)[N-]C1=NN2C=NN=C2S1	REAL250005019332	0	23	-2.0	-80.17	252.06	-0.40	-80.57
O=C(CSC1=NNC(=O)[N-]1)NC1=NN2C=NN=C2S1	REAL250005019332	1	24	-1.0	-45.67	255.35	0.70	-44.97
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C[N@@H+]1CCC2CN(C(=O)CSC3=NNC(=O)[N-]3)CCC21	REAL250005019342	0	39	0.0	-68.99	313.76	2.31	-66.68
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CC1=CC(NC(=O)CSC2=NNC(=O)[N-]2)=CN=C1C	REAL250005019418	0	31	-1.0	-44.54	281.67	0.13	-44.41
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COC[C@H]1C[C@@H](NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005019426	0	33	-1.0	-45.00	295.39	-1.04	-46.04
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CC1=CC(NC(=O)CSC2=NNC(=O)[N-]2)=CC(O)=C1C	REAL250005019429	0	33	-1.0	-46.33	296.21	-0.84	-47.17
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CN1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1(C)C	REAL250005019431	0	37	-1.0	-42.65	296.85	-0.29	-42.94
C[N@@H+]1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1(C)C	REAL250005019431	1	38	0.0	-67.40	298.79	1.93	-65.47
C[N@H+]1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1(C)C	REAL250005019431	1	38	0.0	-67.39	298.78	1.93	-65.46
C#CC1(F)CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005019432	0	25	-1.0	-46.08	255.37	0.62	-45.46
CC1(CNC(=O)CSC2=NNC(=O)[N-]2)CC(F)(F)C1	REAL250005019433	0	32	-1.0	-43.80	289.41	0.66	-43.14
CCCC(C)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019434	0	37	-1.0	-42.94	314.33	1.30	-41.64
CC(C)(CNC(=O)CSC1=NNC(=O)[N-]1)CC(F)F	REAL250005019435	0	34	-1.0	-44.39	295.98	0.78	-43.61
CC1(C)CC1(C)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019436	0	35	-1.0	-42.31	300.63	1.43	-40.88
COC(=O)[C@H](CNC(=O)CSC1=NNC(=O)[N-]1)OC	REAL250005019437	0	32	-1.0	-47.53	302.63	-1.57	-49.10
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O=C(CSC1=NNC(=O)[N-]1)NN1CC2CCCC(C2)C1	REAL250005019439	0	38	-1.0	-43.89	304.67	2.58	-41.31
C=CC=CCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019440	0	30	-1.0	-43.63	283.59	0.58	-43.05
CO[C@H]1C[C@H](CNC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005019441	0	33	-1.0	-43.80	295.60	-1.12	-44.92
O=C(CSC1=NNC(=O)[N-]1)NC1C[NH+]2CCC1CC2	REAL250005019442	0	36	0.0	-65.42	292.74	0.71	-64.71
O=C(CSC1=NNC(=O)[N-]1)NC1CN2CCC1CC2	REAL250005019442	1	35	-1.0	-42.90	289.66	-1.72	-44.62
O=C(CSC1=NNC(=O)[N-]1)NC1CCC(=O)CC1	REAL250005019443	0	31	-1.0	-45.74	279.12	-0.37	-46.11
CC1=C(C)N(NC(=O)CSC2=NNC(=O)[N-]2)N=N1	REAL250005019444	0	28	-1.0	-52.38	266.84	-1.53	-53.91
O=C(CSC1=NNC(=O)[N-]1)NCCC1=NNC=C1	REAL250005019445	0	29	-1.0	-49.00	275.30	-2.00	-51.00
O=C(CSC1=NNC(=O)[N-]1)NCC1=CC=CC(O)=C1O	REAL250005019446	0	31	-1.0	-46.93	294.64	-4.06	-50.99
O=C(CSC1=NNC(=O)[N-]1)NC1CS(=O)(=O)C1	REAL250005019447	0	26	-1.0	-50.76	259.81	-4.97	-55.73
O=C(CSC1=NNC(=O)[N-]1)NC1=CC=CN2N=CC=C12	REAL250005019448	0	29	-1.0	-50.38	276.20	0.43	-49.95
O=C(CSC1=NNC(=O)[N-]1)NC1(C2=N[N-]N=N2)CCC1	REAL250005019449	0	30	-2.0	-96.57	279.46	-2.28	-98.85
O=C(CSC1=NNC(=O)[N-]1)NC1(C2=NN=N[N-]2)CCC1	REAL250005019449	1	30	-2.0	-96.60	279.52	-2.28	-98.88
O=C(CSC1=NNC(=O)[N-]1)NC1=C(C2CC2)SC=N1	REAL250005019450	0	29	-1.0	-47.55	284.24	1.51	-46.04
O=C(CSC1=NNC(=O)[N-]1)NCC1=CC(O)=CC=C1O	REAL250005019451	0	31	-1.0	-46.09	294.92	-4.84	-50.93
CN(CCCC[NH+](C)C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005019452	0	40	0.0	-66.88	333.08	2.84	-64.04
COC1=NSC=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019453	0	26	-1.0	-41.53	263.08	-3.44	-44.97
CCCN1C=C(CNC(=O)CSC2=NNC(=O)[N-]2)N=N1	REAL250005019454	0	34	-1.0	-48.83	313.67	-1.06	-49.89
CN(CCN1C=NN=C1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005019455	0	31	-1.0	-50.53	288.38	3.29	-47.24
C[C@H](CC1=CN(C)N=N1)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019456	0	34	-1.0	-55.09	312.49	-1.03	-56.12
CC1=NNC(CNC(=O)CSC2=NNC(=O)[N-]2)=C1C	REAL250005019457	0	32	-1.0	-44.20	295.95	-1.59	-45.79
CC1=C(C)C(CNC(=O)CSC2=NNC(=O)[N-]2)=NN1	REAL250005019457	1	32	-1.0	-45.67	294.32	-1.63	-47.30
CC1=CN=C(NC(=O)CSC2=NNC(=O)[N-]2)O1	REAL250005019458	0	25	-1.0	-47.60	247.04	-2.55	-50.15
CC1=CN=C([N-]C(=O)CSC2=NNC(=O)[N-]2)O1	REAL250005019458	1	24	-2.0	-94.99	243.75	-4.27	-99.26
O=C(CSC1=NNC(=O)[N-]1)NCC12CCC(CC1)O2	REAL250005019459	0	34	-1.0	-44.03	291.93	-0.74	-44.77
CN(CCS(N)(=O)=O)C(=O)CSC1=NNC(=O)[N-]1	REAL250005019460	0	30	-1.0	-52.34	289.00	-5.03	-57.37
O=C(CSC1=NNC(=O)[N-]1)NC1=CSC=C1Cl	REAL250005019461	0	23	-1.0	-41.24	251.90	0.22	-41.02
CC1=NON=C1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019462	0	27	-1.0	-45.89	266.17	-2.59	-48.48
O=C(CSC1=NNC(=O)[N-]1)NCCC1CCC1	REAL250005019463	0	32	-1.0	-43.11	283.76	0.69	-42.42
C[N@@H+]1CCCC2C1CCN2C(=O)CSC1=NNC(=O)[N-]1	REAL250005019464	0	39	0.0	-71.52	303.57	1.76	-69.76
C[N@H+]1CCCC2C1CCN2C(=O)CSC1=NNC(=O)[N-]1	REAL250005019464	1	39	0.0	-71.51	303.55	1.75	-69.76
O=C(CSC1=NNC(=O)[N-]1)NCCCC1C=CCC1	REAL250005019465	0	36	-1.0	-43.42	312.90	1.88	-41.54
O=C(CSC1=NNC(=O)[N-]1)NC[C@@H]1C[C@@H](O)C1	REAL250005019466	0	30	-1.0	-44.50	273.57	-3.50	-48.00
CC1(NC(=O)CSC2=NNC(=O)[N-]2)CC(F)(F)C1	REAL250005019467	0	29	-1.0	-44.02	269.90	0.06	-43.96
O=C(CSC1=NNC(=O)[N-]1)N1CCCNC(=O)C1	REAL250005019468	0	30	-1.0	-52.29	265.01	-2.18	-54.47
O=C(CSC1=NNC(=O)[N-]1)N1C[C@@H]2COC[C@@H]2C1	REAL250005019469	0	31	-1.0	-43.74	268.71	-0.68	-44.42
O=C(CSC1=NNC(=O)[N-]1)NCC1CC2CCCC2O1	REAL250005019470	0	37	-1.0	-44.06	314.31	0.02	-44.04
C#C[C@H]1CC[C@H](NC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005019471	0	34	-1.0	-44.85	302.88	1.62	-43.23
O=C(CSC1=NNC(=O)[N-]1)N[C@@H]1CCOC[C@H]1O	REAL250005019472	0	31	-1.0	-45.56	278.22	-5.18	-50.74
O=C(CSC1=NNC(=O)[N-]1)NCC1=NC=CC=N1	REAL250005019473	0	27	-1.0	-46.57	263.91	-1.93	-48.50
CCC1(CC)CCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005019474	0	38	-1.0	-44.65	302.55	3.93	-40.72
O=C(CSC1=NNC(=O)[N-]1)NNC1=CC=C(F)C=N1	REAL250005019475	0	27	-1.0	-43.17	268.50	-0.30	-43.47
CC1=NC=CN=C1C(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019476	0	33	-1.0	-44.54	300.51	-1.44	-45.98
O=C(CSC1=NNC(=O)[N-]1)N1CCC12CCC2	REAL250005019477	0	30	-1.0	-46.43	268.92	1.17	-45.26
O=C(CSC1=NNC(=O)[N-]1)[N-]OC1=CC=CC=C1F	REAL250005019478	0	26	-2.0	-102.05	268.63	1.16	-100.89
C=CC(C)(C)CCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019479	0	38	-1.0	-43.27	320.93	1.47	-41.80
COCC(C)(C)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019480	0	38	-1.0	-44.30	322.37	-0.53	-44.83
CNC(=O)C1=CC(NC(=O)CSC2=NNC(=O)[N-]2)=NN1	REAL250005019481	0	30	-1.0	-50.77	286.47	-3.70	-54.47
CC1(C)COC(CNC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005019482	0	36	-1.0	-43.81	311.52	-0.70	-44.51
CCN(CC)C(=O)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019483	0	35	-1.0	-45.39	311.06	-0.68	-46.07
O=C(CSC1=NNC(=O)[N-]1)N1CCOC(C(F)F)C1	REAL250005019484	0	30	-1.0	-44.57	275.69	-0.40	-44.97
COCC1(N(C)C(=O)CSC2=NNC(=O)[N-]2)CCC1	REAL250005019485	0	36	-1.0	-44.58	304.46	0.67	-43.91
CC(=O)C1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005019486	0	34	-1.0	-49.38	295.85	1.53	-47.85
CC(=O)C1CCCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005019487	0	34	-1.0	-44.00	295.86	1.52	-42.48
O=C(CSC1=NNC(=O)[N-]1)N1CCOC(CCO)C1	REAL250005019488	0	34	-1.0	-44.46	296.29	-3.16	-47.62
CC(CN(C)C(=O)CSC1=NNC(=O)[N-]1)C(C)(C)C	REAL250005019489	0	40	-1.0	-43.97	316.27	2.68	-41.29
O=C(CSC1=NNC(=O)[N-]1)NC1CC12CCC2	REAL250005019490	0	30	-1.0	-42.81	273.52	0.67	-42.14
CCOC1CC2(CC2NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005019491	0	37	-1.0	-43.63	328.76	0.63	-43.00
O=C(CSC1=NNC(=O)[N-]1)NCCC1CNC(=O)C1	REAL250005019492	0	33	-1.0	-51.16	297.07	-3.06	-54.22
O=C(CSC1=NNC(=O)[N-]1)NC[C@]12CCC[C@H]1OCC2	REAL250005019493	0	37	-1.0	-43.82	310.29	-0.10	-43.92
C=C1CCC(CNC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005019494	0	36	-1.0	-42.93	308.50	1.70	-41.23
O=C(CSC1=NNC(=O)[N-]1)N1CCN2C=CC=C2C1	REAL250005019495	0	31	-1.0	-44.08	276.13	1.99	-42.09
O=C(CSC1=NNC(=O)[N-]1)NC[C@@H]1C=C[C@H]2C[C@@H]1CO2	REAL250005019496	0	35	-1.0	-45.22	297.31	-0.44	-45.66
O=C(CSC1=NNC(=O)[N-]1)NCCCC(F)F	REAL250005019497	0	28	-1.0	-45.51	269.69	-0.34	-45.85
O=C(CSC1=NNC(=O)[N-]1)NC[C@@H]1C[C@H]1C(F)(F)F	REAL250005019498	0	29	-1.0	-43.94	284.76	0.43	-43.51
O=C(CSC1=NNC(=O)[N-]1)NCCC1CC=CC1	REAL250005019499	0	33	-1.0	-43.44	292.23	1.13	-42.31
CC1=CN=C(CNC(=O)CSC2=NNC(=O)[N-]2)C(C)=C1	REAL250005019500	0	34	-1.0	-44.92	308.08	0.19	-44.73
NC(=O)CC1CC(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005019501	0	33	-1.0	-51.47	298.94	-3.24	-54.71
N#CC1CCCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005019502	0	30	-1.0	-45.90	271.85	1.31	-44.59
O=C(CSC1=NNC(=O)[N-]1)NCC1=CC(C2CC2)=NO1	REAL250005019503	0	32	-1.0	-44.54	301.02	0.51	-44.03
O=C(CSC1=NNC(=O)[N-]1)N1CCC(C2CCCO2)C1	REAL250005019504	0	37	-1.0	-44.79	311.39	1.24	-43.55
N#CC1=CC=C(NNC(=O)CSC2=NNC(=O)[N-]2)N=C1	REAL250005019505	0	28	-1.0	-45.28	282.81	0.06	-45.22
O=C(CSC1=NNC(=O)[N-]1)N[C@@H]1CCO[C@H]1C1CC1	REAL250005019506	0	34	-1.0	-43.08	300.21	-0.14	-43.22
CC(NC(=O)CSC1=NNC(=O)[N-]1)C1=NC=CO1	REAL250005019507	0	28	-1.0	-44.33	269.54	-3.53	-47.86
O=C(CSC1=NNC(=O)[N-]1)N1CC(CO)(CO)C1	REAL250005019508	0	31	-1.0	-47.03	281.92	-4.26	-51.29
CN1C=CN=C1CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019509	0	32	-1.0	-49.74	295.10	-0.07	-49.81
CCC1=NC=CN1CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019510	0	35	-1.0	-48.90	317.15	0.82	-48.08
CCC1=[NH+]C=CN1CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019510	1	36	0.0	-63.43	316.32	1.17	-62.26
CC(C)C1=NC=CC=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019511	0	34	-1.0	-43.21	301.57	1.17	-42.04
C[NH+](C)CCC1CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005019512	0	41	0.0	-70.13	337.13	2.88	-67.25
CC1=NN=C(C2CN(C(=O)CSC3=NNC(=O)[N-]3)C2)N1	REAL250005019513	0	32	-1.0	-51.03	296.24	0.51	-50.52
COC(=O)[C@@H]1C[C@@H]1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019514	0	32	-1.0	-50.34	295.78	-0.09	-50.43
O=C(CSC1=NNC(=O)[N-]1)NC1(C2CC2)CCC1	REAL250005019515	0	33	-1.0	-43.63	283.72	1.28	-42.35
O=C(CSC1=NNC(=O)[N-]1)N1CCC(C2=NOC=N2)C1	REAL250005019516	0	31	-1.0	-48.56	288.00	-1.55	-50.11
C=CCC1(O)CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005019517	0	31	-1.0	-47.03	285.33	-1.85	-48.88
O=C(CSC1=NNC(=O)[N-]1)NCC1=CN=C2CCCN12	REAL250005019518	0	33	-1.0	-47.08	299.96	0.42	-46.66
O=C(CSC1=NNC(=O)[N-]1)N1C[C@H]2CCO[C@H]2C1	REAL250005019519	0	31	-1.0	-45.14	271.13	-0.42	-45.56
O=C(CSC1=NNC(=O)[N-]1)N1C[C@@H]2CC[C@]2(CF)C1	REAL250005019520	0	33	-1.0	-45.75	290.11	1.98	-43.77
O=C(CSC1=NNC(=O)[N-]1)NC1=NNC2=C1COCC2	REAL250005019521	0	31	-1.0	-50.08	284.26	-1.64	-51.72
COC(=O)[C@@H](NC(=O)CSC1=NNC(=O)[N-]1)[C@@H](C)O	REAL250005019522	0	32	-1.0	-43.22	290.80	-3.62	-46.84
C#CCN1CCCC(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005019523	0	36	-1.0	-45.26	317.87	-0.71	-45.97
C#CC[N@H+]1CCCC(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005019523	1	37	0.0	-70.59	316.27	2.09	-68.50
C#CC[N@@H+]1CCCC(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005019523	1	37	0.0	-70.00	320.29	1.55	-68.45
COC(=O)[C@@H](F)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019524	0	28	-1.0	-47.15	276.10	-1.24	-48.39
O=C(CSC1=NNC(=O)[N-]1)NC[C@@H]1COC[C@@H]1O	REAL250005019525	0	31	-1.0	-46.60	279.27	-5.24	-51.84
CCN(CC(OC)OC)C(=O)CSC1=NNC(=O)[N-]1	REAL250005019526	0	36	-1.0	-46.25	307.11	0.43	-45.82
CC1=NNC(C)=C1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019527	0	32	-1.0	-45.10	294.43	-1.63	-46.73
O=C(CSC1=NNC(=O)[N-]1)N1CCSSCC1	REAL250005019528	0	28	-1.0	-44.52	266.04	2.24	-42.28
O=C(CSC1=NNC(=O)[N-]1)N1CCC2=CC=CN=C2C1	REAL250005019529	0	32	-1.0	-45.56	285.32	1.41	-44.15
O=C(CSC1=NNC(=O)[N-]1)NC1=CC([N+](=O)[O-])=NN1	REAL250005019530	0	25	-1.0	-46.83	257.35	-0.18	-47.01
O=C(CSC1=NNC(=O)[N-]1)NCC(O)C1=CNC=N1	REAL250005019531	0	30	-1.0	-49.32	285.70	-4.20	-53.52
O=C(CSC1=NNC(=O)[N-]1)NCC(O)C1=CN=CN1	REAL250005019531	1	30	-1.0	-48.75	284.12	-4.13	-52.88
CC1=CON=C1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019532	0	28	-1.0	-45.53	269.78	-1.21	-46.74
CC(C)C1=C(NC(=O)CSC2=NNC(=O)[N-]2)C=NO1	REAL250005019533	0	31	-1.0	-44.35	285.13	0.36	-43.99
CCC1=CNC(CNC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005019534	0	32	-1.0	-46.43	296.72	-1.11	-47.54
C[N@@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)CSC1=NNC(=O)[N-]1	REAL250005019535	0	39	0.0	-61.81	306.78	3.09	-58.72
C[N@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)CSC1=NNC(=O)[N-]1	REAL250005019535	1	39	0.0	-66.36	304.51	3.15	-63.21
COC1=CC(O)=CC=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019536	0	31	-1.0	-45.43	287.71	-2.72	-48.15
O=C(CSC1=NNC(=O)[N-]1)NCC1CC2CC2C1	REAL250005019537	0	33	-1.0	-42.82	289.90	1.27	-41.55
C[N@@H+]1CC(O)CC1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019538	0	36	0.0	-68.27	303.34	-2.94	-71.21
C[N@H+]1CC(O)CC1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019538	1	36	0.0	-68.28	303.26	-2.93	-71.21
CN1CC(O)CC1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019538	1	35	-1.0	-44.65	305.20	-5.62	-50.27
C[N@H+](CCO)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019539	0	35	0.0	-68.31	300.07	-3.44	-71.75
C[N@@H+](CCO)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019539	1	35	0.0	-67.99	300.02	-3.44	-71.43
C[C@H]1[C@@H](O)CCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005019540	0	33	-1.0	-46.25	274.89	-1.46	-47.71
O=C(CSC1=NNC(=O)[N-]1)N1C[C@@H]2CSC[C@@H]2C1	REAL250005019541	0	31	-1.0	-44.77	279.87	1.60	-43.17
O=C(CSC1=NNC(=O)[N-]1)N1CC2CCC1C(O)C2	REAL250005019542	0	34	-1.0	-47.93	286.82	-1.18	-49.11
CC[C@H](C)[C@H](NC(=O)CSC1=NNC(=O)[N-]1)C(N)=O	REAL250005019543	0	35	-1.0	-47.75	301.89	-3.10	-50.85
O=C(CSC1=NNC(=O)[N-]1)NCC[C@@H]1C[C@H]1C1CC1	REAL250005019544	0	36	-1.0	-43.15	320.72	2.42	-40.73
CC1(O)CCC(NC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005019545	0	36	-1.0	-45.10	300.83	-2.41	-47.51
O=C(CSC1=NNC(=O)[N-]1)N1C[C@@H]2[C@H](O)CC[C@@H]2C1	REAL250005019546	0	34	-1.0	-45.50	287.28	-1.17	-46.67
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CC1CC1C1CC1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019548	0	36	-1.0	-42.65	314.67	2.11	-40.54
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CC[C@H](NC(=O)CSC1=NNC(=O)[N-]1)C(=O)OC	REAL250005019550	0	31	-1.0	-43.11	281.73	-0.60	-43.71
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CC1CCC(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005019553	0	32	-1.0	-43.11	278.67	0.62	-42.49
O=C(CSC1=NNC(=O)[N-]1)NC1COC2(CCCC2)C1	REAL250005019554	0	37	-1.0	-43.97	310.52	-0.04	-44.01
O=C(CSC1=NNC(=O)[N-]1)NCCC1CCC2CC21	REAL250005019555	0	36	-1.0	-42.96	308.34	1.88	-41.08
CC(CNC(=O)CSC1=NNC(=O)[N-]1)C(C)(C)C	REAL250005019556	0	37	-1.0	-42.76	302.40	0.74	-42.02
O=C(CSC1=NNC(=O)[N-]1)N(CC(F)F)C1CCC1	REAL250005019557	0	32	-1.0	-47.37	279.14	2.12	-45.25
O=C(CSC1=NNC(=O)[N-]1)N1CCCN2N=NC=C2C1	REAL250005019558	0	32	-1.0	-51.71	283.27	-0.25	-51.96
O=C(CSC1=NNC(=O)[N-]1)NCCN1CCNC1=O	REAL250005019559	0	32	-1.0	-53.36	294.10	-3.47	-56.83
CN1CC(CCNC(=O)CSC2=NNC(=O)[N-]2)CC1=O	REAL250005019560	0	36	-1.0	-51.45	318.64	-0.77	-52.22
O=C(CSC1=NNC(=O)[N-]1)N[C@]12C[C@H]1COC2	REAL250005019561	0	28	-1.0	-44.47	257.26	-2.16	-46.63
CN(C(=O)CSC1=NNC(=O)[N-]1)[C@@H]1CCC[C@H]1O	REAL250005019562	0	33	-1.0	-47.65	282.39	-1.70	-49.35
O=C(CSC1=NNC(=O)[N-]1)NCC1CC2(CCC2)CO1	REAL250005019563	0	37	-1.0	-43.91	318.29	-0.12	-44.03
CN(C(=O)CSC1=NNC(=O)[N-]1)[C@@H]1COC[C@H]1O	REAL250005019564	0	31	-1.0	-46.88	272.94	-4.26	-51.14
O=C(CSC1=NNC(=O)[N-]1)N1CC[C@@]2(CO)CCC[C@@H]12	REAL250005019565	0	37	-1.0	-44.07	308.02	-0.69	-44.76
O=C(CSC1=NNC(=O)[N-]1)NC1CCC=CCC1	REAL250005019566	0	33	-1.0	-43.05	282.67	0.96	-42.09
O=C(CSC1=NNC(=O)[N-]1)NCCOC1CC1	REAL250005019567	0	30	-1.0	-44.56	279.86	-1.33	-45.89
C[C@@H]1C[C@H](C)CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005019568	0	38	-1.0	-43.81	304.79	2.81	-41.00
C#CCC1(NC(=O)CSC2=NNC(=O)[N-]2)CCOCC1	REAL250005019569	0	35	-1.0	-43.43	302.40	0.34	-43.09
C[C@@H]1C[C@H]1[C@@H]1C[C@H]1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019570	0	33	-1.0	-43.19	299.10	1.63	-41.56
C=CCC1(O)CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005019571	0	37	-1.0	-43.58	311.12	-0.19	-43.77
C#CC[NH+]1CCC(NC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005019572	0	37	0.0	-70.14	319.79	1.52	-68.62
C#CCN1CCC(NC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005019572	1	36	-1.0	-44.93	317.87	-0.70	-45.63
CC(C)(C=CCl)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019573	0	29	-1.0	-42.01	273.25	0.46	-41.55
COC1CCCN(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005019574	0	35	-1.0	-43.91	305.19	-1.25	-45.16
CC1C(NC(=O)CSC2=NNC(=O)[N-]2)CC[N@@H+]1C	REAL250005019575	0	35	0.0	-67.17	297.37	0.20	-66.97
CC1C(NC(=O)CSC2=NNC(=O)[N-]2)CC[N@H+]1C	REAL250005019575	1	35	0.0	-67.57	292.60	0.69	-66.88
CC1=NC(C)=C(NC(=O)CSC2=NNC(=O)[N-]2)S1	REAL250005019576	0	28	-1.0	-43.77	274.22	-0.66	-44.43
CC1=NOC(C(C)C)=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019577	0	34	-1.0	-44.16	306.18	0.93	-43.23
O=C(CSC1=NNC(=O)[N-]1)N[C@@H]1C[C@@H](O)[C@@H](O)C1	REAL250005019578	0	31	-1.0	-47.35	278.42	-5.32	-52.67
O=C(CSC1=NNC(=O)[N-]1)NC1C[C@@H](O)[C@@H](O)C1	REAL250005019579	0	31	-1.0	-46.70	277.82	-5.20	-51.90
CON(CC1=CC=C(C)O1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005019580	0	33	-1.0	-45.58	306.03	1.60	-43.98
O=C(CSC1=NNC(=O)[N-]1)NC[C@H]1CCCC(=O)N1	REAL250005019581	0	33	-1.0	-49.40	292.31	-2.34	-51.74
O=C(CSC1=NNC(=O)[N-]1)N1CC(F)(C2CC2)C1	REAL250005019582	0	30	-1.0	-45.90	280.00	1.73	-44.17
N#CCC(NC(=O)CSC1=NNC(=O)[N-]1)C(F)(F)F	REAL250005019583	0	26	-1.0	-49.62	270.20	-0.46	-50.08
CC[C@@H](NC(=O)CSC1=NNC(=O)[N-]1)C(C)(C)C	REAL250005019584	0	37	-1.0	-42.69	299.03	1.26	-41.43
N#CC1=CN=CC(CNC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005019585	0	29	-1.0	-46.31	289.68	-0.54	-46.85
CC1CCN(C(=O)CSC2=NNC(=O)[N-]2)CCO1	REAL250005019586	0	33	-1.0	-45.94	280.21	0.40	-45.54
CC(NC(=O)CSC1=NNC(=O)[N-]1)C1=CN(C)N=N1	REAL250005019587	0	31	-1.0	-48.91	290.38	-1.79	-50.70
O=C(CSC1=NNC(=O)[N-]1)NCC1=C(O)C=CC=C1F	REAL250005019588	0	30	-1.0	-46.39	288.94	-1.93	-48.32
COC1=NN(C)C(NC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005019589	0	30	-1.0	-47.64	281.20	-2.69	-50.33
CC1=NC(C)=C(CNC(=O)CSC2=NNC(=O)[N-]2)N1	REAL250005019590	0	32	-1.0	-45.73	296.47	-1.19	-46.92
CC1=[NH+]C(C)=C(CNC(=O)CSC2=NNC(=O)[N-]2)N1	REAL250005019590	1	33	0.0	-62.03	299.89	-0.78	-62.81
O=C(CSC1=NNC(=O)[N-]1)NC(C1=NOC=N1)C1CC1	REAL250005019591	0	31	-1.0	-46.28	290.35	-2.57	-48.85
CS(C)(=O)=NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019592	0	32	-1.0	-56.22	303.60	-4.76	-60.98
CN1CCC1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019593	0	31	-1.0	-43.65	276.23	-3.64	-47.29
C[N@@H+]1CCC1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019593	1	32	0.0	-67.07	276.38	-0.43	-67.50
C[N@H+]1CCC1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019593	1	32	0.0	-66.95	277.25	-0.47	-67.42
CCS(C)(=O)=NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019594	0	27	-1.0	-59.86	262.19	-2.19	-62.05
CCS(=O)(CC)=NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019595	0	30	-1.0	-59.90	280.77	-1.39	-61.29
O=C(CSC1=NNC(=O)[N-]1)N=S1(=O)CCCC1	REAL250005019596	0	28	-1.0	-60.33	266.60	-1.51	-61.84
CC(C)(C)S(C)(=O)=NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019597	0	33	-1.0	-58.56	299.92	-0.92	-59.48
CC(C)S(C)(=O)=NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019598	0	30	-1.0	-59.30	282.78	-1.45	-60.75
CC1COCCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005019599	0	33	-1.0	-45.93	279.90	0.25	-45.68
CC1=CC=C(NC(=O)CSC2=NNC(=O)[N-]2)C=C1Cl	REAL250005019600	0	29	-1.0	-45.45	283.31	1.84	-43.61
CCN1CCCC(NC(=O)CSC2=NNC(=O)[N-]2)C1=O	REAL250005019601	0	36	-1.0	-53.97	312.63	-0.34	-54.31
CC1COCC1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019602	0	30	-1.0	-43.59	264.97	-1.66	-45.25
COC(C)(C)C(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019603	0	35	-1.0	-42.77	295.71	-0.93	-43.70
O=C(CSC1=NNC(=O)[N-]1)N1C2CCC1(CO)CC2	REAL250005019604	0	34	-1.0	-44.58	290.77	-1.19	-45.77
COC(=O)[C@H]1CCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005019605	0	32	-1.0	-50.63	289.59	1.68	-48.95
O=C(CSC1=NNC(=O)[N-]1)N1CCCC12CCC2	REAL250005019606	0	33	-1.0	-43.46	275.91	1.76	-41.70
CC(C)C1=CC=C(NC(=O)CSC2=NNC(=O)[N-]2)C=N1	REAL250005019607	0	34	-1.0	-43.81	303.13	0.80	-43.01
C#CCN(C(=O)CSC1=NNC(=O)[N-]1)C(C)C	REAL250005019608	0	30	-1.0	-43.97	272.78	1.81	-42.16
CS(=O)CCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019609	0	30	-1.0	-53.58	289.79	-2.81	-56.39
COC(=O)[C@@H]1CC[C@@H]1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019610	0	32	-1.0	-46.75	291.18	0.63	-46.12
CCCC(NC(=O)CSC1=NNC(=O)[N-]1)C(=O)OC	REAL250005019611	0	34	-1.0	-43.10	303.23	0.15	-42.95
COC(=O)[C@H](NC(=O)CSC1=NNC(=O)[N-]1)C(C)C	REAL250005019612	0	34	-1.0	-42.93	301.51	0.39	-42.54
C#CCC1(NC(=O)CSC2=NNC(=O)[N-]2)CCC1	REAL250005019613	0	31	-1.0	-44.07	284.33	1.16	-42.91
O=C(CSC1=NNC(=O)[N-]1)NC[C@]12C[C@H]1CCC2	REAL250005019614	0	33	-1.0	-42.49	288.47	1.36	-41.13
O=C(CSC1=NNC(=O)[N-]1)NCC1CCC=CCC1	REAL250005019615	0	36	-1.0	-42.91	302.08	1.75	-41.16
COCC1COCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005019616	0	34	-1.0	-42.18	290.23	-1.62	-43.80
O=C(CSC1=NNC(=O)[N-]1)N1CCOCC1CC1CC1	REAL250005019617	0	37	-1.0	-42.69	306.98	1.39	-41.30
O=C(CSC1=NNC(=O)[N-]1)N[C@H]1C[C@H](CO)C1	REAL250005019618	0	30	-1.0	-45.55	273.02	-3.41	-48.96
O=C(CSC1=NNC(=O)[N-]1)NC1CC2CCC(C2)C1	REAL250005019619	0	36	-1.0	-43.15	283.94	2.90	-40.25
O=C(CSC1=NNC(=O)[N-]1)NC1CC2C=CC1CC2	REAL250005019620	0	34	-1.0	-42.59	288.55	1.46	-41.13
CC[C@@H]1C(=O)NCCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005019621	0	36	-1.0	-53.70	297.61	-1.17	-54.87
CC[C@H]1C(=O)NCCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005019622	0	36	-1.0	-53.64	297.51	-1.19	-54.83
CC1=CC=C(CNC(=O)CSC2=NNC(=O)[N-]2)C=C1F	REAL250005019623	0	32	-1.0	-43.82	300.67	1.56	-42.26
O=C(CSC1=NNC(=O)[N-]1)NC1CC2C=CC1O2	REAL250005019624	0	29	-1.0	-43.90	265.48	-1.60	-45.50
O=C(CSC1=NNC(=O)[N-]1)NCCOC1CCOC1	REAL250005019625	0	34	-1.0	-45.15	304.91	-2.65	-47.80
CCC1=NC(CNC(=O)CSC2=NNC(=O)[N-]2)=CN1	REAL250005019626	0	32	-1.0	-47.74	296.73	-1.11	-48.85
CCC1=NC=C(CNC(=O)CSC2=NNC(=O)[N-]2)N1	REAL250005019626	1	32	-1.0	-45.42	296.75	-1.13	-46.55
CC(=O)C1CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005019627	0	28	-1.0	-47.55	266.08	-0.04	-47.59
CC[N@@H+]1CCC[C@H](NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005019628	0	38	0.0	-67.93	312.76	1.01	-66.92
CC[N@H+]1CCC[C@H](NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005019628	1	38	0.0	-68.45	308.76	1.54	-66.91
CCN1CCC[C@H](NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005019628	1	37	-1.0	-43.53	310.36	-1.20	-44.73
C[N@@H+]1CC(NC(=O)CSC2=NNC(=O)[N-]2)C(C)(C)C1	REAL250005019629	0	38	0.0	-64.91	312.83	0.93	-63.98
C[N@H+]1CC(NC(=O)CSC2=NNC(=O)[N-]2)C(C)(C)C1	REAL250005019629	1	38	0.0	-65.43	312.67	1.09	-64.34
CN1CC(NC(=O)CSC2=NNC(=O)[N-]2)C(C)(C)C1	REAL250005019629	1	37	-1.0	-43.09	309.47	-1.59	-44.68
CC(CNC(=O)CSC1=NNC(=O)[N-]1)C1=NOC=N1	REAL250005019630	0	30	-1.0	-49.02	283.90	-3.13	-52.15
CCC1=NC=CN1CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019631	0	35	-1.0	-48.90	317.15	0.82	-48.08
CCC1=[NH+]C=CN1CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019631	1	36	0.0	-63.43	316.32	1.17	-62.26
CCOCCOCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019632	0	36	-1.0	-46.33	324.97	-1.88	-48.21
O=C(CSC1=NNC(=O)[N-]1)N1CC(OC(F)(F)F)C1	REAL250005019633	0	27	-1.0	-43.00	274.14	-1.00	-44.00
O=C(CSC1=NNC(=O)[N-]1)N[C@]12C[C@H]1CCC2	REAL250005019634	0	30	-1.0	-43.39	266.26	0.38	-43.01
O=C(CSC1=NNC(=O)[N-]1)NC1(C2CCCCO2)CC1	REAL250005019635	0	37	-1.0	-43.36	306.88	0.60	-42.76
COCC(CNC(=O)CSC1=NNC(=O)[N-]1)C(C)C	REAL250005019636	0	38	-1.0	-42.77	316.67	-0.12	-42.89
C#CCC1(NC(=O)CSC2=NNC(=O)[N-]2)CCCCC1	REAL250005019637	0	37	-1.0	-43.39	310.67	2.80	-40.59
CCC1=C(CNC(=O)CSC2=NNC(=O)[N-]2)C(C)=NO1	REAL250005019638	0	34	-1.0	-43.84	312.56	0.40	-43.44
O=C(CSC1=NNC(=O)[N-]1)N[C@]12C[C@H]1COC21CCC1	REAL250005019639	0	35	-1.0	-42.39	299.16	-0.02	-42.41
C#CCCCC(=O)NNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019640	0	31	-1.0	-47.19	300.14	-0.63	-47.82
CN(CC1=CC=CC(=O)N1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005019641	0	32	-1.0	-56.54	292.63	-0.04	-56.58
CN1N=CC=C1C(O)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019642	0	33	-1.0	-47.75	304.66	-4.02	-51.77
O=C(CSC1=NNC(=O)[N-]1)NN1N=NC2=C1CCCC2	REAL250005019643	0	32	-1.0	-51.94	288.35	-0.39	-52.33
C#CC1(CNC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005019644	0	28	-1.0	-43.20	270.43	0.54	-42.66
O=C(CSC1=NNC(=O)[N-]1)N1CCCSC1	REAL250005019645	0	27	-1.0	-43.78	252.10	0.79	-42.99
CC(=O)[C@H]1CC[C@H](NC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005019646	0	37	-1.0	-48.73	320.40	1.03	-47.70
CN(CCC1=NOC=N1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005019647	0	30	-1.0	-48.94	283.13	-1.53	-50.47
O=C(CSC1=NNC(=O)[N-]1)NCCC1=CC=NS1	REAL250005019648	0	28	-1.0	-46.82	280.25	-0.56	-47.38
CC[N@@H+]1CC(NC(=O)CSC2=NNC(=O)[N-]2)C(C)(C)C1	REAL250005019649	0	41	0.0	-64.10	332.29	1.64	-62.46
CC[N@H+]1CC(NC(=O)CSC2=NNC(=O)[N-]2)C(C)(C)C1	REAL250005019649	1	41	0.0	-64.60	332.34	1.82	-62.78
O=C(CSC1=NNC(=O)[N-]1)NC1CC(Cl)(Cl)C1	REAL250005019650	0	26	-1.0	-43.52	274.54	0.33	-43.19
O=C(CSC1=NNC(=O)[N-]1)NCC1=C(O)C=CC=C1O	REAL250005019651	0	31	-1.0	-46.46	293.32	-4.74	-51.20
O=C(CSC1=NNC(=O)[N-]1)NC1CC12CC(O)C2	REAL250005019652	0	31	-1.0	-44.49	284.89	-2.73	-47.22
O=C(CSC1=NNC(=O)[N-]1)N1CCC(C(F)(F)F)C1	REAL250005019653	0	29	-1.0	-43.93	275.95	1.20	-42.73
CO[C@@H]1CCOC[C@H]1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019654	0	34	-1.0	-46.40	299.79	-2.83	-49.23
CN(C)C(=O)C1CCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005019655	0	36	-1.0	-54.42	310.42	0.42	-54.00
O=C(CSC1=NNC(=O)[N-]1)N1CCCC12CCOCC2	REAL250005019656	0	37	-1.0	-43.44	291.66	1.31	-42.13
O=C(CSC1=NNC(=O)[N-]1)NC1CCCC2(CC2)C1	REAL250005019657	0	36	-1.0	-43.39	307.86	1.82	-41.57
O=C(CSC1=NNC(=O)[N-]1)NC1=CN(C2CCC2)N=C1	REAL250005019658	0	33	-1.0	-47.75	295.46	0.46	-47.29
O=C(CSC1=NNC(=O)[N-]1)N1CC([NH2+]C2CCOC2)C1	REAL250005019659	0	37	0.0	-79.46	313.77	-1.54	-81.00
CC1CC2(CC(NC(=O)CSC3=NNC(=O)[N-]3)C2)CO1	REAL250005019660	0	37	-1.0	-44.09	317.22	-0.13	-44.22
O=C(CSC1=NNC(=O)[N-]1)N(CC1=COC=C1)C1CC1	REAL250005019661	0	33	-1.0	-45.90	297.43	2.32	-43.58
O=C(CSC1=NNC(=O)[N-]1)N1CC(N2CCCC2=O)C1	REAL250005019662	0	34	-1.0	-57.47	298.37	1.23	-56.24
COC(=O)C1CCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005019663	0	29	-1.0	-53.51	273.28	1.03	-52.48
O=C(CSC1=NNC(=O)[N-]1)NC1=CNC2=CC=CC=C12	REAL250005019664	0	30	-1.0	-44.25	279.10	0.77	-43.48
O=C(CSC1=NNC(=O)[N-]1)NC1=CC2=CNN=C2N=C1	REAL250005019665	0	28	-1.0	-50.84	269.36	-1.28	-52.12
O=CNC1=CC=CC(NC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005019666	0	30	-1.0	-48.14	282.51	-1.09	-49.23
CN1N=NC=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019667	0	25	-1.0	-46.78	243.47	-1.98	-48.76
CC(C)C1=NC(CNC(=O)CSC2=NNC(=O)[N-]2)=CN1	REAL250005019668	0	35	-1.0	-47.42	315.80	-0.54	-47.96
CC(C)C1=NC=C(CNC(=O)CSC2=NNC(=O)[N-]2)N1	REAL250005019668	1	35	-1.0	-45.03	315.82	-0.58	-45.61
O=C(CSC1=NNC(=O)[N-]1)NC1CC(=O)NC1=O	REAL250005019669	0	26	-1.0	-51.25	256.92	-4.95	-56.20
O=C(CSC1=NNC(=O)[N-]1)N1CCC2=NC=CC=C21	REAL250005019670	0	29	-1.0	-43.11	263.32	0.94	-42.17
CC1=C(CNC(=O)CSC2=NNC(=O)[N-]2)C=NO1	REAL250005019671	0	28	-1.0	-44.30	270.48	-0.93	-45.23
CC(C)(NC(=O)CSC1=NNC(=O)[N-]1)C1=NOC=N1	REAL250005019672	0	30	-1.0	-45.65	275.92	-3.22	-48.87
CC1=CN=C2CCN(C(=O)CSC3=NNC(=O)[N-]3)C2=C1	REAL250005019673	0	32	-1.0	-42.96	284.77	1.60	-41.36
CC1=CNN=C1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019674	0	29	-1.0	-46.06	274.75	-2.14	-48.20
CC1=C(CNC(=O)CSC2=NNC(=O)[N-]2)NN=C1	REAL250005019674	1	29	-1.0	-43.88	274.92	-2.16	-46.04
O=C(CSC1=NNC(=O)[N-]1)NC1(C2=NOC=N2)CCC1	REAL250005019675	0	31	-1.0	-47.44	283.95	-1.41	-48.85
O=C(CSC1=NNC(=O)[N-]1)NC1(C2=NOC=N2)CC1	REAL250005019676	0	28	-1.0	-48.76	274.90	-3.03	-51.79
O=C(CSC1=NNC(=O)[N-]1)NC(CO)C1=NC=CN1	REAL250005019677	0	30	-1.0	-46.21	282.02	-4.82	-51.03
COC(=O)CCCO[N-]C(=O)CSC1=NNC(=O)[N-]1	REAL250005019678	0	31	-2.0	-98.05	301.32	-0.04	-98.09
O=C(CSC1=NNC(=O)[N-]1)NC1CC[C@@H](O)[C@@H](O)C1	REAL250005019679	0	34	-1.0	-47.54	295.52	-5.42	-52.96
CON(C)C1CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005019680	0	32	-1.0	-44.51	293.76	-1.34	-45.85
O=C(CSC1=NNC(=O)[N-]1)NCC1(N2C=CC=N2)CC1	REAL250005019681	0	33	-1.0	-44.16	305.57	0.04	-44.12
O=C(CSC1=NNC(=O)[N-]1)N[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12	REAL250005019682	0	32	-1.0	-43.21	282.15	-0.64	-43.85
O=C(CSC1=NNC(=O)[N-]1)N1CCC2CCC(C2)C1	REAL250005019683	0	36	-1.0	-43.06	284.81	2.95	-40.11
CCC(C)(NC(=O)CSC1=NNC(=O)[N-]1)C(N)=O	REAL250005019684	0	32	-1.0	-45.22	277.06	-3.30	-48.52
CCC[C@@H](NC(=O)CSC1=NNC(=O)[N-]1)C(=O)OC	REAL250005019685	0	34	-1.0	-43.11	303.23	0.15	-42.96
N#CC1=CSC(CNC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005019686	0	26	-1.0	-48.04	279.50	-1.78	-49.82
CC(C)(CNC(=O)CSC1=NNC(=O)[N-]1)C1CC1	REAL250005019687	0	35	-1.0	-42.55	295.12	1.32	-41.23
CC1(C#N)CN(C(=O)CSC2=NNC(=O)[N-]2)CCO1	REAL250005019688	0	31	-1.0	-48.76	281.25	-0.40	-49.16
O=C(CSC1=NNC(=O)[N-]1)NCC1CCC2CC1CO2	REAL250005019689	0	37	-1.0	-43.74	298.72	-0.46	-44.20
O=C(CSC1=NNC(=O)[N-]1)NCC1CCC(C2CC2)O1	REAL250005019690	0	37	-1.0	-44.15	323.68	0.45	-43.70
O=C(CSC1=NNC(=O)[N-]1)N1C[C@@H]2CC[C@@H]2C1	REAL250005019691	0	30	-1.0	-43.51	262.77	1.49	-42.02
O=C(CSC1=NNC(=O)[N-]1)NCC1(C2(O)CCC2)CC1	REAL250005019692	0	37	-1.0	-43.14	312.14	-1.10	-44.24
O=C(CSC1=NNC(=O)[N-]1)N1CC(NC2COC2)C1	REAL250005019693	0	33	-1.0	-45.95	297.07	-3.56	-49.51
O=C(CSC1=NNC(=O)[N-]1)N1CC([NH2+]C2COC2)C1	REAL250005019693	1	34	0.0	-80.38	301.48	-2.21	-82.59
C[N@@H+]1C[C@@H]2CN(C(=O)CSC3=NNC(=O)[N-]3)C[C@]2(C)C1	REAL250005019694	0	39	0.0	-73.92	317.70	2.05	-71.87
C[N@H+]1C[C@@H]2CN(C(=O)CSC3=NNC(=O)[N-]3)C[C@]2(C)C1	REAL250005019694	1	39	0.0	-73.70	318.75	2.10	-71.60
CN1N=NC2=C1CCN(C(=O)CSC1=NNC(=O)[N-]1)C2	REAL250005019695	0	32	-1.0	-49.73	285.94	-0.48	-50.21
O=C(CSC1=NNC(=O)[N-]1)N1CCCC12CCCOC2	REAL250005019696	0	37	-1.0	-45.08	295.36	2.00	-43.08
NC(=O)C12CCC(CC1)N2C(=O)CSC1=NNC(=O)[N-]1	REAL250005019697	0	34	-1.0	-51.79	293.72	-1.87	-53.66
O=C(CSC1=NNC(=O)[N-]1)N1CC2(C1)CCNC(=O)O2	REAL250005019698	0	32	-1.0	-48.85	291.91	-2.36	-51.21
CC1(CNC(=O)CSC2=NNC(=O)[N-]2)CCCCO1	REAL250005019699	0	36	-1.0	-43.50	299.65	-0.54	-44.04
O=C(CSC1=NNC(=O)[N-]1)NCC(=O)C1=CN=CS1	REAL250005019700	0	27	-1.0	-45.59	279.53	-1.96	-47.55
CN1C=C(C(=O)CNC(=O)CSC2=NNC(=O)[N-]2)C=N1	REAL250005019701	0	31	-1.0	-47.52	298.55	-1.37	-48.89
CCCC(O)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019702	0	35	-1.0	-45.41	309.61	-2.32	-47.73
O=C(CSC1=NNC(=O)[N-]1)N[N-]C(=O)C1=NOC=N1	REAL250005019703	0	24	-2.0	-98.56	258.28	-6.42	-104.98
O=C(CSC1=NNC(=O)[N-]1)N[N-]C(=O)C1=NOC=C1	REAL250005019704	0	25	-2.0	-97.63	263.51	-3.93	-101.56
CCC1=CC=CC(NC(=O)CSC2=NNC(=O)[N-]2)=C1O	REAL250005019705	0	33	-1.0	-43.76	299.07	-0.49	-44.25
CO[N-]C(=O)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019706	0	26	-2.0	-86.63	261.47	-4.10	-90.73
CCO[C@H]1CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005019707	0	33	-1.0	-44.82	292.34	0.22	-44.60
CC(C)C1=CN=CC(NC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005019708	0	34	-1.0	-43.88	303.42	0.85	-43.03
CC1C(=O)CCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005019709	0	31	-1.0	-46.97	267.95	0.80	-46.17
CC1CCC(=O)CN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005019710	0	31	-1.0	-46.98	269.12	0.74	-46.24
CCNC1=CC=C(NC(=O)CSC2=NNC(=O)[N-]2)C=N1	REAL250005019711	0	33	-1.0	-44.67	299.31	-0.56	-45.23
CCN(CCC(=O)NC)C(=O)CSC1=NNC(=O)[N-]1	REAL250005019712	0	35	-1.0	-48.65	311.71	-0.81	-49.46
CC(C)N1C=C(NC(=O)CSC2=NNC(=O)[N-]2)C=N1	REAL250005019713	0	32	-1.0	-47.94	290.32	-0.14	-48.08
CC1CC(NC(=O)CSC2=NNC(=O)[N-]2)CCS1	REAL250005019714	0	33	-1.0	-43.15	297.25	0.93	-42.22
C#CCN(C(=O)CSC1=NNC(=O)[N-]1)C1CCOCC1	REAL250005019715	0	35	-1.0	-46.38	305.58	1.52	-44.86
C#CCN(C(=O)CSC1=NNC(=O)[N-]1)C1CCOC1	REAL250005019716	0	32	-1.0	-47.73	287.78	0.81	-46.92
C#CCN(C(=O)CSC1=NNC(=O)[N-]1)C1CCC1	REAL250005019717	0	31	-1.0	-44.04	277.56	2.29	-41.75
CCC1(C)CC1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019718	0	32	-1.0	-42.73	280.97	0.70	-42.03
O=C(CSC1=NNC(=O)[N-]1)NC1C[C@@H]2CC(CO)C[C@H]12	REAL250005019719	0	37	-1.0	-45.10	315.17	-1.73	-46.83
COCC(C)(NC(=O)CSC1=NNC(=O)[N-]1)C1CC1	REAL250005019720	0	36	-1.0	-44.07	306.38	-0.39	-44.46
C#CCN(CC(C)C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005019721	0	33	-1.0	-44.01	295.33	2.79	-41.22
O=C(CSC1=NNC(=O)[N-]1)NC1CCC2CC2CC1	REAL250005019722	0	36	-1.0	-42.76	294.85	2.33	-40.43
CC1CCOCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005019723	0	30	-1.0	-43.68	257.48	-1.18	-44.86
CN1C=CC(C(C)(C)NC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005019724	0	35	-1.0	-46.26	308.40	-0.08	-46.34
C=CCCC1CCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005019725	0	36	-1.0	-44.74	310.11	2.97	-41.77
CC1=CC=C(F)C(CNC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005019726	0	32	-1.0	-44.36	301.03	1.54	-42.82
CN(CC1CCC1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005019727	0	32	-1.0	-43.78	278.55	2.05	-41.73
CC(CC1=CC=NO1)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019728	0	31	-1.0	-48.67	290.67	0.08	-48.59
O=C(CSC1=NNC(=O)[N-]1)NC1(C2CCOCC2)CC1	REAL250005019729	0	37	-1.0	-43.73	306.85	0.12	-43.61
O=C(CSC1=NNC(=O)[N-]1)NC1CC2(C1)CCOCC2	REAL250005019730	0	37	-1.0	-44.31	312.46	-0.20	-44.51
C[C@@H](NC(=O)CSC1=NNC(=O)[N-]1)C1=CC=C(F)C=C1	REAL250005019731	0	32	-1.0	-43.56	297.84	1.76	-41.80
O=C(CSC1=NNC(=O)[N-]1)NCC12CCC(C1)C(=O)N2	REAL250005019732	0	34	-1.0	-48.60	301.68	-2.61	-51.21
NC(=O)COC1CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005019733	0	31	-1.0	-53.02	293.87	-3.33	-56.35
O=C(CSC1=NNC(=O)[N-]1)N1CC(CO)CC1CO	REAL250005019734	0	34	-1.0	-49.16	295.13	-3.48	-52.64
NC1=C2CN(C(=O)CSC3=NNC(=O)[N-]3)CCC2=NO1	REAL250005019735	0	31	-1.0	-45.89	280.39	-2.49	-48.38
O=C(CSC1=NNC(=O)[N-]1)NCCCOC1CCC1	REAL250005019736	0	36	-1.0	-43.67	318.22	0.03	-43.64
CC(C)[C@]12C[C@H]1CN(C(=O)CSC1=NNC(=O)[N-]1)C2	REAL250005019737	0	36	-1.0	-43.62	302.79	2.65	-40.97
CCCC(=O)NNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019738	0	29	-1.0	-44.54	272.86	-1.93	-46.47
CC1=CC(NNC(=O)CSC2=NNC(=O)[N-]2)=NN=C1C	REAL250005019739	0	32	-1.0	-46.98	295.96	-0.33	-47.31
O=C(CSC1=NNC(=O)[N-]1)N(C1CC1)C1CCC1	REAL250005019740	0	33	-1.0	-44.50	270.15	2.22	-42.28
CC1=NC(CNC(=O)CSC2=NNC(=O)[N-]2)=CO1	REAL250005019741	0	28	-1.0	-46.19	271.35	-3.82	-50.01
CC(C)C1=NOC=C1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019742	0	34	-1.0	-44.54	312.17	0.12	-44.42
O=C(CSC1=NNC(=O)[N-]1)NCC1=CC(=O)C(O)=CO1	REAL250005019743	0	29	-1.0	-54.03	285.11	-3.15	-57.18
O=C(CSC1=NNC(=O)[N-]1)NC(CO)C(F)(F)F	REAL250005019744	0	26	-1.0	-46.08	258.30	-4.03	-50.11
O=C(CSC1=NNC(=O)[N-]1)N[C@H](CO)C(F)(F)F	REAL250005019745	0	26	-1.0	-46.09	258.29	-4.04	-50.13
O=C(CSC1=NNC(=O)[N-]1)NCC1C[NH+]2CCC1CC2	REAL250005019746	0	39	0.0	-68.82	313.00	1.10	-67.72
O=C(CSC1=NNC(=O)[N-]1)N[C@@H](CO)C(F)(F)F	REAL250005019747	0	26	-1.0	-46.11	258.29	-4.04	-50.15
O=C(CSC1=NNC(=O)[N-]1)N1CCN(CCF)CC1	REAL250005019748	0	34	-1.0	-43.68	291.38	-0.69	-44.37
CC(NC(=O)CSC1=NNC(=O)[N-]1)C1=NN(C)C=C1[O-]	REAL250005019749	0	32	-2.0	-96.90	304.44	-2.83	-99.73
CC(NC(=O)CSC1=NNC(=O)[N-]1)C1=NN(C)CC1=O	REAL250005019749	1	33	-1.0	-49.41	306.75	-1.96	-51.37
CCC(O)C(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019750	0	32	-1.0	-43.56	282.42	-2.49	-46.05
CC1=NN2CCCN(C(=O)CSC3=NNC(=O)[N-]3)C2=C1	REAL250005019751	0	33	-1.0	-46.89	290.64	1.94	-44.95
O=C(CSC1=NNC(=O)[N-]1)NCC1=NC=CC=C1Cl	REAL250005019752	0	28	-1.0	-45.53	283.02	-0.58	-46.11
O=C(CSC1=NNC(=O)[N-]1)NC[C@@]1(O)C[C@H]2CC[C@@H]1C2	REAL250005019753	0	37	-1.0	-43.09	307.15	-1.90	-44.99
O=C(CSC1=NNC(=O)[N-]1)NC1CC(N2C=NN=C2)C1	REAL250005019754	0	32	-1.0	-51.18	294.55	2.00	-49.18
O=C(CSC1=NNC(=O)[N-]1)N1CCC(C2=NNC=C2)C1	REAL250005019755	0	33	-1.0	-47.11	295.92	0.12	-46.99
O=C(CSC1=NNC(=O)[N-]1)NCC1=NON=C1	REAL250005019756	0	24	-1.0	-46.96	245.58	-3.14	-50.10
CC(NC(=O)CSC1=NNC(=O)[N-]1)C1=NC=CC=N1	REAL250005019757	0	30	-1.0	-46.28	283.47	-1.07	-47.35
CC(C)(CCCO)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019758	0	35	-1.0	-45.30	295.00	-2.93	-48.23
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CC#CCC(NC(=O)CSC1=NNC(=O)[N-]1)C(=O)OC	REAL250005019760	0	33	-1.0	-47.98	317.29	1.19	-46.79
C#CCN(CCO)C(=O)CSC1=NNC(=O)[N-]1	REAL250005019761	0	28	-1.0	-44.14	268.53	-1.74	-45.88
CC(O)C(C)(C)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019762	0	35	-1.0	-44.83	292.57	-2.52	-47.35
O=C(CSC1=NNC(=O)[N-]1)NCC(CO)C1CC1	REAL250005019763	0	33	-1.0	-43.92	292.47	-1.92	-45.84
O=C(CSC1=NNC(=O)[N-]1)N1CCC2CCCC21	REAL250005019764	0	33	-1.0	-44.37	276.66	2.00	-42.37
CCCC1CCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005019765	0	35	-1.0	-44.55	297.30	2.41	-42.14
CC(C)(CNC(N)=O)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019766	0	34	-1.0	-47.14	298.31	-4.94	-52.08
CC(C)(C)C(CO)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019767	0	38	-1.0	-43.36	310.89	-2.12	-45.48
O=C(CSC1=NNC(=O)[N-]1)N1CCC2(CCCO2)CC1	REAL250005019768	0	37	-1.0	-43.29	306.03	1.26	-42.03
C#CCOC1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005019769	0	35	-1.0	-46.57	311.71	1.55	-45.02
O=C(CSC1=NNC(=O)[N-]1)N1CCCNC(=O)CC1	REAL250005019770	0	33	-1.0	-45.02	277.87	-0.99	-46.01
C[N@@H+]1CCCCC1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019771	0	38	0.0	-65.46	302.67	0.78	-64.68
C[N@H+]1CCCCC1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019771	1	38	0.0	-65.40	302.65	0.78	-64.62
CCCOC(=O)[C@H](C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019772	0	34	-1.0	-42.81	311.43	0.50	-42.31
CC1=CNC(=O)C(CNC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005019773	0	32	-1.0	-53.18	298.70	-1.60	-54.78
CO[C@@H]1CCN(C(=O)CSC2=NNC(=O)[N-]2)C[C@@H]1F	REAL250005019774	0	33	-1.0	-48.02	289.56	0.09	-47.93
O=C(CSC1=NNC(=O)[N-]1)NC1=NN2CCCC2=C1	REAL250005019775	0	30	-1.0	-48.10	273.58	0.26	-47.84
NC(=O)C1CCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005019776	0	27	-1.0	-53.10	258.69	-3.61	-56.71
C[C@]12C[C@H]1CN(C(=O)CSC1=NNC(=O)[N-]1)C2	REAL250005019777	0	30	-1.0	-43.51	268.81	1.55	-41.96
COC1=CN=CC(N(C)C(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005019778	0	32	-1.0	-46.19	294.46	-0.03	-46.22
CCCNC(=O)C(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019779	0	35	-1.0	-45.69	314.06	-2.06	-47.75
CC[N@@H+]1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1(C)C	REAL250005019780	0	41	0.0	-64.97	316.50	2.53	-62.44
CC[N@H+]1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1(C)C	REAL250005019780	1	41	0.0	-65.00	316.46	2.55	-62.45
CCN1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1(C)C	REAL250005019780	1	40	-1.0	-42.36	315.89	0.53	-41.83
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CC(NC(=O)CSC1=NNC(=O)[N-]1)C1=NN=NN1C	REAL250005019782	0	30	-1.0	-46.65	283.53	-2.48	-49.13
CC1=NN2CCN(C(=O)CSC3=NNC(=O)[N-]3)CC2=C1	REAL250005019783	0	33	-1.0	-45.69	293.54	0.71	-44.98
O=C(CSC1=NNC(=O)[N-]1)N1CCC2=C(C1)SC=C2	REAL250005019784	0	30	-1.0	-43.14	280.98	2.29	-40.85
CCC1CCCC(NC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005019785	0	41	-1.0	-43.14	326.90	2.16	-40.98
C#CCCN(C(=O)CSC1=NNC(=O)[N-]1)C1CCCC1	REAL250005019786	0	37	-1.0	-43.44	311.35	3.69	-39.75
C#CC1(O)CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005019787	0	26	-1.0	-45.42	259.90	-2.78	-48.20
CC1CCOCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005019788	0	33	-1.0	-45.19	271.97	0.04	-45.15
CC1(C)C(C)(C)C1(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019789	0	38	-1.0	-43.52	307.75	1.45	-42.07
CC1(C)CN(C(=O)CSC2=NNC(=O)[N-]2)[C@@H]2CCC[C@@H]21	REAL250005019790	0	39	-1.0	-43.92	314.88	3.17	-40.75
CC1=NN=C(CNC(=O)CSC2=NNC(=O)[N-]2)N1	REAL250005019791	0	28	-1.0	-48.78	269.95	-1.85	-50.63
CC1=NC(CNC(=O)CSC2=NNC(=O)[N-]2)=NN1	REAL250005019791	1	28	-1.0	-47.21	270.54	-2.25	-49.46
C#CC1CCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005019792	0	28	-1.0	-45.87	262.90	1.41	-44.46
C=CCCCN(CC)C(=O)CSC1=NNC(=O)[N-]1	REAL250005019793	0	35	-1.0	-43.74	307.91	3.01	-40.73
CSCC(C)(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019794	0	32	-1.0	-43.49	288.92	0.35	-43.14
CC1=C(CNC(=O)CSC2=NNC(=O)[N-]2)OC=N1	REAL250005019795	0	28	-1.0	-45.20	270.02	-3.75	-48.95
CC1(C)CC(NC(=O)CSC2=NNC(=O)[N-]2)CO1	REAL250005019796	0	33	-1.0	-44.32	290.76	-1.20	-45.52
CCO[C@@H]1C[C@H]1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019797	0	30	-1.0	-45.12	279.72	-1.39	-46.51
CN(C(=O)CSC1=NNC(=O)[N-]1)C1CSC1	REAL250005019798	0	27	-1.0	-43.68	253.39	0.49	-43.19
NC(=O)[C@]12C[C@H]1CCCN2C(=O)CSC1=NNC(=O)[N-]1	REAL250005019799	0	34	-1.0	-47.26	291.82	-1.43	-48.69
O=C(CSC1=NNC(=O)[N-]1)N1CC2CC1CCC2	REAL250005019800	0	33	-1.0	-44.47	274.53	2.36	-42.11
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CC1(C2CC2)COCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005019803	0	37	-1.0	-42.35	298.05	1.09	-41.26
COC1=C(NC(=O)CSC2=NNC(=O)[N-]2)C=CN=C1F	REAL250005019804	0	29	-1.0	-42.37	281.89	-1.59	-43.96
O=C(CSC1=NNC(=O)[N-]1)NC1=CC=NN1C1CCC1	REAL250005019805	0	33	-1.0	-44.63	295.97	1.61	-43.02
C=C(C)C1=CC=CC(NC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005019806	0	33	-1.0	-44.98	304.08	2.61	-42.37
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O=C(CSC1=NNC(=O)[N-]1)NCC12CCC(CC1)CO2	REAL250005019808	0	37	-1.0	-43.52	307.16	-0.05	-43.57
O=C(CSC1=NNC(=O)[N-]1)N1CC2CC1CCC2O	REAL250005019809	0	34	-1.0	-45.82	285.50	-0.98	-46.80
O=C(CSC1=NNC(=O)[N-]1)N1CCOCC1CCO	REAL250005019810	0	34	-1.0	-46.65	287.60	-3.46	-50.11
CC1=NC=CC=C1CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019811	0	34	-1.0	-46.93	305.84	0.26	-46.67
O=C(CSC1=NNC(=O)[N-]1)NC1=CC=CN=C1C1CC1	REAL250005019812	0	32	-1.0	-43.60	292.54	1.50	-42.10
O=C(CSC1=NNC(=O)[N-]1)N1CCSC12CCC2	REAL250005019813	0	31	-1.0	-42.05	277.69	1.82	-40.23
O=C(CSC1=NNC(=O)[N-]1)NC1CCOC12CCCC2	REAL250005019814	0	37	-1.0	-42.26	307.21	0.43	-41.83
COC(=O)[C@@H](NC(=O)CSC1=NNC(=O)[N-]1)C(C)C	REAL250005019815	0	34	-1.0	-42.86	296.50	0.02	-42.84
CC(C)[C@H](NC(=O)CSC1=NNC(=O)[N-]1)C(N)=O	REAL250005019816	0	32	-1.0	-47.88	288.07	-3.45	-51.33
C[C@H]1C(=O)NCCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005019817	0	33	-1.0	-53.69	276.19	-1.89	-55.58
C#CC1=CC=C(NC(=O)CSC2=NNC(=O)[N-]2)C=C1	REAL250005019818	0	28	-1.0	-45.30	275.39	1.92	-43.38
O=C(CSC1=NNC(=O)[N-]1)NC1CCN2N=CC=C2C1	REAL250005019819	0	33	-1.0	-47.26	295.77	-0.40	-47.66
CC1CSCCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005019820	0	33	-1.0	-42.39	284.16	2.19	-40.20
C#CC1CCCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005019821	0	31	-1.0	-43.63	276.28	2.18	-41.45
COC1=CN=C(F)C=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019822	0	29	-1.0	-45.11	277.45	-1.74	-46.85
O=C(CSC1=NNC(=O)[N-]1)NC1CC(CCO)C1	REAL250005019823	0	33	-1.0	-44.99	294.56	-2.64	-47.63
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CCCCC1(NC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005019826	0	35	-1.0	-43.80	308.42	1.64	-42.16
C[C@H](NC(=O)CSC1=NNC(=O)[N-]1)C(C)(C)O	REAL250005019827	0	32	-1.0	-43.58	278.76	-2.88	-46.46
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COC1=NN(C)C=C1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019830	0	33	-1.0	-48.60	309.66	-3.42	-52.02
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O=C(CSC1=NNC(=O)[N-]1)N1CCC(O)C(F)C1	REAL250005019832	0	30	-1.0	-44.07	268.45	-2.17	-46.24
COC[C@@H](O)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019833	0	30	-1.0	-44.84	279.83	-5.36	-50.20
O=C(CSC1=NNC(=O)[N-]1)NC1COCC1C1CC1	REAL250005019834	0	34	-1.0	-43.65	297.58	0.08	-43.57
CCC1C(=O)NCCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005019835	0	36	-1.0	-53.65	297.56	-1.18	-54.83
O=C(CSC1=NNC(=O)[N-]1)N1CCCNC(=O)C12CC2	REAL250005019836	0	34	-1.0	-48.91	294.43	-0.27	-49.18
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CSC1CC(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005019838	0	30	-1.0	-43.21	285.32	0.44	-42.77
O=C(CSC1=NNC(=O)[N-]1)NCCC(O)C1CC1	REAL250005019839	0	33	-1.0	-45.37	298.90	-2.36	-47.73
CCOC(=O)[C@H](C)N(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005019840	0	34	-1.0	-44.91	302.51	1.55	-43.36
CCC[C@H](NC(=O)CSC1=NNC(=O)[N-]1)C(=O)OC	REAL250005019841	0	34	-1.0	-43.10	303.23	0.15	-42.95
O=C(CSC1=NNC(=O)[N-]1)NC1CCC2CCC1OC2	REAL250005019842	0	37	-1.0	-43.08	296.86	0.36	-42.72
O=C(CSC1=NNC(=O)[N-]1)NCC#CC1CCCCO1	REAL250005019843	0	35	-1.0	-44.02	316.81	0.38	-43.64
CN(C[C@@H]1CCC(=O)N1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005019844	0	33	-1.0	-48.09	289.78	-1.18	-49.27
CC1(C)CC[N@H+](CCNC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005019845	0	41	0.0	-67.64	337.41	1.39	-66.25
CC1(C)CC[N@@H+](CCNC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005019845	1	41	0.0	-67.62	337.72	1.39	-66.23
CN1N=NN=C1CCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019846	0	33	-1.0	-52.47	307.10	-1.62	-54.09
CC(CC1=CC=CN=C1)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019847	0	34	-1.0	-47.59	308.61	0.85	-46.74
CN1C=NC(CNC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005019848	0	29	-1.0	-48.15	276.02	0.11	-48.04
C[C@@H]1CC=CC[C@H]1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019849	0	33	-1.0	-43.34	286.66	1.32	-42.02
CCN1C=NC(NC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005019850	0	28	-1.0	-50.51	268.95	2.71	-47.80
CCN(C(=O)CSC1=NNC(=O)[N-]1)C(C)C(=O)OC	REAL250005019851	0	34	-1.0	-44.58	296.71	1.39	-43.19
O=C(CSC1=NNC(=O)[N-]1)NC1=CC=NN1C1CC1	REAL250005019852	0	30	-1.0	-45.08	279.82	1.07	-44.01
O=C(CSC1=NNC(=O)[N-]1)N1C[C@@H]2CCC[C@@H]2C1	REAL250005019853	0	33	-1.0	-43.20	279.14	1.95	-41.25
CC12CCC(CN1C(=O)CSC1=NNC(=O)[N-]1)C2	REAL250005019854	0	33	-1.0	-44.44	278.75	2.10	-42.34
O=C(CSC1=NNC(=O)[N-]1)NCC12CC(CO1)CCC2	REAL250005019855	0	37	-1.0	-43.51	305.19	-0.16	-43.67
CC(NC(=O)CSC1=NNC(=O)[N-]1)C1CC(F)(F)C1	REAL250005019856	0	32	-1.0	-44.65	295.96	0.89	-43.76
O=C(CSC1=NNC(=O)[N-]1)N1CCO[C@H](CO)C1	REAL250005019857	0	31	-1.0	-45.45	275.46	-3.76	-49.21
CC(C)(C)N1C=CN=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019858	0	35	-1.0	-50.11	302.49	3.74	-46.37
CC(NC(=O)CSC1=NNC(=O)[N-]1)C1=CN=CC=N1	REAL250005019859	0	30	-1.0	-44.77	282.62	-1.77	-46.54
O=C(CSC1=NNC(=O)[N-]1)NC1=NN(C(F)F)C=C1	REAL250005019860	0	26	-1.0	-45.67	262.51	-0.40	-46.07
COCCN1C=NC(NC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005019861	0	32	-1.0	-49.72	302.62	1.76	-47.96
O=C(CSC1=NNC(=O)[N-]1)N1CCC1C1CCCCC1	REAL250005019862	0	39	-1.0	-46.60	318.38	3.46	-43.14
O=C(CSC1=NNC(=O)[N-]1)N1CCC1C1CCOCC1	REAL250005019863	0	37	-1.0	-46.25	307.10	1.08	-45.17
CCCCN(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019864	0	33	-1.0	-44.36	294.19	0.30	-44.06
CC1(C)CCCC(NC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005019865	0	41	-1.0	-43.41	317.49	1.71	-41.70
O=C(CSC1=NNC(=O)[N-]1)NC1=NC2=C(CCCC2)O1	REAL250005019866	0	32	-1.0	-46.35	288.81	-0.29	-46.64
O=C(CSC1=NNC(=O)[N-]1)[N-]C1=NC2=C(CCCC2)O1	REAL250005019866	1	31	-2.0	-97.53	285.52	-2.01	-99.54
CC(C)CC1=COC(NC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005019867	0	34	-1.0	-45.29	309.33	-0.28	-45.57
CC(C)CC1=COC([N-]C(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005019867	1	33	-2.0	-92.94	302.46	-1.17	-94.11
CCC(CNC(=O)CSC1=NNC(=O)[N-]1)C(C)C	REAL250005019868	0	37	-1.0	-42.77	303.57	1.01	-41.76
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CN(CC1=NN(C)C=C1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005019876	0	32	-1.0	-51.57	294.92	0.71	-50.86
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CCN(C(=O)CSC1=NNC(=O)[N-]1)C1=NC=CS1	REAL250005019892	0	28	-1.0	-41.75	269.74	1.59	-40.16
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CC1=CN(C)N=C1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019898	0	32	-1.0	-46.79	296.67	-0.86	-47.65
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CCC(=O)N1CC[C@H](NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005019900	0	36	-1.0	-48.04	317.21	-0.60	-48.64
CC1=C(NC(=O)CSC2=NNC(=O)[N-]2)N(C)N=C1	REAL250005019901	0	29	-1.0	-43.98	266.09	-0.12	-44.10
CN(CCC1=CNC=N1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005019902	0	32	-1.0	-47.42	292.85	1.31	-46.11
CN(CCC1=CN=CN1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005019902	1	32	-1.0	-46.80	292.65	1.28	-45.52
CC1OCCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005019903	0	30	-1.0	-43.12	257.80	-1.03	-44.15
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CC(=O)C1CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005019905	0	31	-1.0	-45.86	281.65	0.77	-45.09
O=C(CSC1=NNC(=O)[N-]1)N1CCC1C1CCOC1	REAL250005019906	0	34	-1.0	-47.84	291.67	0.11	-47.73
CCN1C=NC(NC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005019907	0	29	-1.0	-46.07	271.03	1.86	-44.21
COC1=NSC(NC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005019908	0	26	-1.0	-43.53	265.40	-3.38	-46.91
CC[C@@H](NC(=O)CSC1=NNC(=O)[N-]1)C(=O)N(C)C	REAL250005019909	0	35	-1.0	-45.47	300.54	-1.36	-46.83
C[C@@H]1CN(C(=O)CSC2=NNC(=O)[N-]2)C[C@H]1O	REAL250005019910	0	30	-1.0	-43.80	269.13	-2.55	-46.35
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CC(=O)OC1CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005019912	0	29	-1.0	-46.87	277.90	0.38	-46.49
CC1(C)C2CCC(C2)C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019913	0	39	-1.0	-43.22	308.05	2.73	-40.49
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CC12CC(NC(=O)CSC3=NNC(=O)[N-]3)(C1)C2	REAL250005019915	0	30	-1.0	-44.17	271.11	0.16	-44.01
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CC[C@@H](C(=O)OC)N(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005019918	0	34	-1.0	-44.88	300.91	1.71	-43.17
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CC(CC1CC1)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019928	0	32	-1.0	-43.45	287.41	1.03	-42.42
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CN(C(=O)CSC1=NNC(=O)[N-]1)C1CC(F)(F)C1	REAL250005019930	0	29	-1.0	-44.10	266.93	1.12	-42.98
COC1CCC1N(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005019931	0	33	-1.0	-46.57	287.14	-0.11	-46.68
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CC1(C)CC(C)(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005019934	0	35	-1.0	-42.88	293.54	1.46	-41.42
O=C(CSC1=NNC(=O)[N-]1)N1CCC1C1CCCC1	REAL250005019935	0	36	-1.0	-45.77	302.65	2.77	-43.00
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C[C@@H]1CC[C@@H](C)N(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005019943	0	35	-1.0	-42.44	287.16	2.25	-40.19
O=C(CSC1=NNC(=O)[N-]1)NC1CCC(CO)CC1	REAL250005019944	0	36	-1.0	-45.77	307.81	-2.17	-47.94
O=C(CSC1=NNC(=O)[N-]1)NCC1=CN=CC=N1	REAL250005019945	0	27	-1.0	-45.59	263.64	-2.86	-48.45
O=C(CSC1=NNC(=O)[N-]1)NC1(C2=N[N-]N=N2)CC1	REAL250005019946	0	27	-2.0	-92.33	270.38	-3.14	-95.47
O=C(CSC1=NNC(=O)[N-]1)NC1(C2=NN=N[N-]2)CC1	REAL250005019946	1	27	-2.0	-92.32	270.45	-3.14	-95.46
O=C(CSC1=NNC(=O)[N-]1)NCC12CC[NH+](CC1)CC2	REAL250005019947	0	39	0.0	-70.95	312.59	1.28	-69.67
O=C(CSC1=NNC(=O)[N-]1)NCCCC1=CC=CN=C1	REAL250005019948	0	34	-1.0	-46.12	311.78	0.62	-45.50
CC(C)(NC(=O)CSC1=NNC(=O)[N-]1)C1=NNC=N1	REAL250005019949	0	31	-1.0	-46.61	280.85	-0.79	-47.40
CC(C)(NC(=O)CSC1=NNC(=O)[N-]1)C1=NN=CN1	REAL250005019949	1	31	-1.0	-48.73	280.36	-0.52	-49.25
C[C@@H](NC(=O)CSC1=NNC(=O)[N-]1)C1=CC=NC=C1	REAL250005019950	0	31	-1.0	-44.42	286.53	-0.09	-44.51
O=C(CSC1=NNC(=O)[N-]1)NC1=NNC=C1Cl	REAL250005019951	0	23	-1.0	-47.92	246.64	-1.11	-49.03
CN(NC(=O)CSC1=NNC(=O)[N-]1)C1=NC=CC=N1	REAL250005019952	0	29	-1.0	-48.18	279.11	1.57	-46.61
CN(CC(CO)CO)C(=O)CSC1=NNC(=O)[N-]1	REAL250005019953	0	33	-1.0	-49.93	288.14	-4.09	-54.02
CC(C)(NC(=O)CSC1=NNC(=O)[N-]1)C1CCCO1	REAL250005019954	0	36	-1.0	-43.48	298.19	-0.52	-44.00
C#CCC1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005019955	0	34	-1.0	-43.97	298.25	2.85	-41.12
O=C(CSC1=NNC(=O)[N-]1)NCC1=CC=CC(Cl)=N1	REAL250005019956	0	28	-1.0	-46.14	285.78	-0.57	-46.71
O=C(CSC1=NNC(=O)[N-]1)N[C@H]1C[C@@H]1C1=CC=CC=C1	REAL250005019957	0	33	-1.0	-44.70	301.56	2.27	-42.43
NC(=O)C1=CNN=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019958	0	27	-1.0	-55.99	263.58	-4.71	-60.70
CC(NC(=O)CSC1=NNC(=O)[N-]1)C1=NOC=C1	REAL250005019959	0	28	-1.0	-45.30	268.56	-0.98	-46.28
CCC1CN(C(=O)CSC2=NNC(=O)[N-]2)CC[N@H+](C)C1	REAL250005019960	0	41	0.0	-68.63	322.36	3.29	-65.34
CCC1CN(C(=O)CSC2=NNC(=O)[N-]2)CC[N@@H+](C)C1	REAL250005019960	1	41	0.0	-70.70	321.82	3.04	-67.66
C=CC(C)(CC)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019961	0	32	-1.0	-42.52	274.77	0.79	-41.73
C[C@H](COC(C)(C)C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019962	0	38	-1.0	-42.86	322.74	-0.04	-42.90
CC(C)CC(CO)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019963	0	38	-1.0	-43.81	319.57	-1.45	-45.26
O=C(CSC1=NNC(=O)[N-]1)N[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250005019964	0	33	-1.0	-44.72	301.55	2.27	-42.45
COC(CO)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005019965	0	30	-1.0	-47.22	277.48	-5.33	-52.55
CC1(C(CO)NC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005019966	0	33	-1.0	-42.96	289.12	-2.10	-45.06
O=C(CSC1=NNC(=O)[N-]1)N1CC=CCC12CCOC2	REAL250005019967	0	35	-1.0	-44.68	289.81	0.97	-43.71
CC(C)(C)CC1CCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005019968	0	38	-1.0	-45.88	313.62	2.44	-43.44
O=C(CSC1=NNC(=O)[N-]1)NC1(C2CCCO2)CCC1	REAL250005019969	0	37	-1.0	-47.00	309.91	1.83	-45.17
CO[C@@H]1CN(C(=O)CSC2=NNC(=O)[N-]2)CC[C@H]1C	REAL250005019970	0	36	-1.0	-43.06	304.15	0.72	-42.34
CC1=NC(F)=CC=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019971	0	28	-1.0	-43.44	267.21	-0.28	-43.72
CC1(C)CN(C(=O)CSC2=NNC(=O)[N-]2)CC(=O)N1	REAL250005019972	0	33	-1.0	-45.97	289.97	-1.35	-47.32
O=C(CSC1=NNC(=O)[N-]1)N1CCC1C1CCCOC1	REAL250005019973	0	37	-1.0	-45.88	301.54	1.15	-44.73
C[C@H](C[NH+](C)C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005019974	0	34	0.0	-67.56	290.70	0.33	-67.23
CC1=CC=C(CCNC(=O)CSC2=NNC(=O)[N-]2)S1	REAL250005019975	0	32	-1.0	-44.73	307.56	1.51	-43.22
CCCN(CCCO)C(=O)CSC1=NNC(=O)[N-]1	REAL250005019976	0	35	-1.0	-46.17	306.52	-0.91	-47.08
O=C(CSC1=NNC(=O)[N-]1)NC1=CC=C(F)C(O)=C1	REAL250005019977	0	27	-1.0	-44.74	265.38	-2.06	-46.80
CC1=C(CNC(=O)CSC2=NNC(=O)[N-]2)C=CS1	REAL250005019978	0	29	-1.0	-42.43	283.56	0.55	-41.88
CC1CN(C(=O)CSC2=NNC(=O)[N-]2)C(C)CC1O	REAL250005019979	0	36	-1.0	-43.54	295.37	-0.90	-44.44
CN1C[C@@H](NC(=O)CSC2=NNC(=O)[N-]2)CC1=O	REAL250005019980	0	30	-1.0	-48.93	276.67	-2.04	-50.97
CC1(C)CCN(C(=O)CSC2=NNC(=O)[N-]2)CCO1	REAL250005019981	0	36	-1.0	-46.13	291.22	0.70	-45.43
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CC1(C)CC(CO)N(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005019998	0	36	-1.0	-46.53	303.96	0.32	-46.21
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CC(NC(=O)CSC1=NNC(=O)[N-]1)C(=O)NC1CC1	REAL250005020000	0	33	-1.0	-45.66	302.68	-1.96	-47.62
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C[C@@H]1CN(C(=O)CSC2=NNC(=O)[N-]2)[C@H](C)CCO1	REAL250005020008	0	36	-1.0	-43.05	299.52	1.60	-41.45
CC(C)(C)C1=CC(NC(=O)CSC2=NNC(=O)[N-]2)=NN1	REAL250005020009	0	35	-1.0	-44.29	308.50	0.59	-43.70
COC1CC(CNC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005020010	0	33	-1.0	-44.90	295.74	-1.15	-46.05
C#CCOCCO[N-]C(=O)CSC1=NNC(=O)[N-]1	REAL250005020011	0	28	-2.0	-99.90	285.63	-0.86	-100.76
CC(C)CC(CCO)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005020012	0	38	-1.0	-43.65	319.26	-1.82	-45.47
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CN1C[C@H](NC(=O)CSC2=NNC(=O)[N-]2)CC1=O	REAL250005020017	0	30	-1.0	-49.19	277.16	-2.06	-51.25
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C#CCC1CCCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005020020	0	34	-1.0	-44.06	289.96	2.79	-41.27
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CCCN1N=CC=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005020022	0	32	-1.0	-44.35	291.52	1.02	-43.33
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COC(=O)C=CC(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005020024	0	32	-1.0	-45.44	303.38	-0.01	-45.45
COC(CNC(=O)CSC1=NNC(=O)[N-]1)OC	REAL250005020025	0	30	-1.0	-44.46	273.44	-3.06	-47.52
CN(CC(=O)C(C)(C)C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005020026	0	36	-1.0	-48.83	313.17	2.06	-46.77
O=C(CSC1=NNC(=O)[N-]1)N1CCC[C@@H]1CCCO	REAL250005020027	0	36	-1.0	-45.80	308.35	-0.95	-46.75
CN(CC1(O)CC1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005020028	0	30	-1.0	-44.29	270.57	-1.11	-45.40
CC(C)OC[C@H](C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005020029	0	35	-1.0	-42.96	308.71	-0.44	-43.40
O=C(CSC1=NNC(=O)[N-]1)N1CC2CCCC(C1)O2	REAL250005020030	0	34	-1.0	-42.66	275.96	0.98	-41.68
CC1CC(C)(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005020031	0	32	-1.0	-43.09	278.20	0.41	-42.68
CC1(C)CN(C(=O)CSC2=NNC(=O)[N-]2)C1CO	REAL250005020032	0	33	-1.0	-47.12	290.65	-1.42	-48.54
COC1=CC=CC=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005020033	0	30	-1.0	-44.49	275.87	0.16	-44.33
CC1=CNC(CN(C)C(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005020034	0	32	-1.0	-44.40	293.39	0.36	-44.04
C=CCC(C)(CC=C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005020035	0	36	-1.0	-42.68	308.68	1.65	-41.03
COC(=O)C(C)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005020036	0	34	-1.0	-45.95	308.31	-0.09	-46.04
CC1(C2=CC(NC(=O)CSC3=NNC(=O)[N-]3)=NN2)CC1	REAL250005020037	0	33	-1.0	-44.51	297.36	0.71	-43.80
CC1=CC(C)=NC(CNC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005020038	0	33	-1.0	-46.51	307.28	-0.73	-47.24
O=C(CSC1=NNC(=O)[N-]1)NCCCC1=CC=CC=N1	REAL250005020039	0	34	-1.0	-45.91	311.12	0.63	-45.28
O=C(CSC1=NNC(=O)[N-]1)NCC(=O)C1CCC1	REAL250005020040	0	31	-1.0	-44.09	283.74	-0.04	-44.13
CC1CC(=O)CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005020041	0	31	-1.0	-46.75	275.48	0.71	-46.04
O=C(CSC1=NNC(=O)[N-]1)NCC(O)CF	REAL250005020042	0	26	-1.0	-45.23	253.08	-4.58	-49.81
CC(NC(=O)CSC1=NNC(=O)[N-]1)C1(C)OCCO1	REAL250005020043	0	34	-1.0	-44.38	297.16	-1.71	-46.09
CC1(C)C(=O)NCCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005020044	0	36	-1.0	-52.34	288.33	-1.34	-53.68
CC(C)OC(C)(C)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005020045	0	38	-1.0	-43.58	321.16	-0.12	-43.70
CCC1(CC)CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005020046	0	38	-1.0	-43.80	309.17	2.40	-41.40
CC(C)CCO[N-]C(=O)CSC1=NNC(=O)[N-]1	REAL250005020047	0	31	-2.0	-94.66	284.93	0.44	-94.22
O=C(CSC1=NNC(=O)[N-]1)N1CCC[C@H]1CCCO	REAL250005020048	0	36	-1.0	-45.72	308.70	-0.94	-46.66
O=C(CSC1=NNC(=O)[N-]1)NCCCCCCCO	REAL250005020049	0	38	-1.0	-45.27	332.95	-1.61	-46.88
O=C(CSC1=NNC(=O)[N-]1)NC1=CC=C2CCOC2=C1	REAL250005020050	0	31	-1.0	-44.88	284.01	0.57	-44.31
O=C(CSC1=NNC(=O)[N-]1)NCC1CC1C1CCCC1	REAL250005020051	0	39	-1.0	-43.03	324.59	2.39	-40.64
COC1CN(C(=O)CSC2=NNC(=O)[N-]2)CC12CC2	REAL250005020052	0	34	-1.0	-42.68	301.23	0.67	-42.01
C[N@@H+]1CC2CCC(NC(=O)CSC3=NNC(=O)[N-]3)C2C1	REAL250005020053	0	39	0.0	-64.91	312.90	2.33	-62.58
C[N@H+]1CC2CCC(NC(=O)CSC3=NNC(=O)[N-]3)C2C1	REAL250005020053	1	39	0.0	-69.24	317.53	1.34	-67.90
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CN(NC(=O)CSC1=NNC(=O)[N-]1)C1=CN=CC=N1	REAL250005020055	0	29	-1.0	-47.34	276.63	-1.05	-48.39
O=C(CSC1=NNC(=O)[N-]1)N1CCC2(CCOC2=O)C1	REAL250005020056	0	33	-1.0	-51.29	292.36	1.01	-50.28
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CC1=NN=C(CN(C)C(=O)CSC2=NNC(=O)[N-]2)N1	REAL250005020058	0	31	-1.0	-56.70	288.05	0.36	-56.34
CC1=NC(CN(C)C(=O)CSC2=NNC(=O)[N-]2)=NN1	REAL250005020058	1	31	-1.0	-49.51	288.64	-0.04	-49.55
C[C@H]1C[C@@H](C)N(C(=O)CSC2=NNC(=O)[N-]2)[C@@H](C)C1	REAL250005020059	0	38	-1.0	-43.56	296.08	2.51	-41.05
CN1N=NC=C1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005020060	0	28	-1.0	-46.52	268.68	-2.80	-49.32
CC1=NC=C2CN(C(=O)CSC3=NNC(=O)[N-]3)CCN21	REAL250005020061	0	33	-1.0	-46.89	291.19	1.50	-45.39
CC1=[NH+]C=C2CN(C(=O)CSC3=NNC(=O)[N-]3)CCN21	REAL250005020061	1	34	0.0	-61.56	294.62	1.97	-59.59
CC(CC1=NC=CN1C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005020062	0	35	-1.0	-50.22	310.19	0.83	-49.39
CNC(=O)[C@H](C)N(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005020063	0	32	-1.0	-48.22	283.65	-1.78	-50.00
CC(C)(O)CCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005020064	0	35	-1.0	-44.31	305.43	-2.58	-46.89
O=C(CSC1=NNC(=O)[N-]1)NCC1CCCCC1F	REAL250005020065	0	35	-1.0	-44.89	300.20	1.25	-43.64
CC1N(C(=O)CSC2=NNC(=O)[N-]2)CCC1(C)C	REAL250005020066	0	35	-1.0	-43.73	289.87	1.86	-41.87
CC1=NNC2=C1N(C(=O)CSC1=NNC(=O)[N-]1)CCC2	REAL250005020067	0	33	-1.0	-47.19	282.23	0.54	-46.65
CC1=C2C(=NN1)CCCN2C(=O)CSC1=NNC(=O)[N-]1	REAL250005020067	1	33	-1.0	-44.02	282.16	0.52	-43.50
CC(C)(O)C1CC(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005020068	0	36	-1.0	-43.95	308.44	-1.71	-45.66
CN1C[C@@H](O)[C@H](NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005020069	0	32	-1.0	-45.59	285.12	-6.30	-51.89
C[N@@H+]1C[C@@H](O)[C@H](NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005020069	1	33	0.0	-72.85	287.87	-3.69	-76.54
C[N@H+]1C[C@@H](O)[C@H](NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005020069	1	33	0.0	-73.89	288.23	-3.68	-77.57
O=C(CSC1=NNC(=O)[N-]1)N[C@@H]1CCC[C@@H]1C1CC1	REAL250005020070	0	36	-1.0	-42.83	306.37	2.56	-40.27
CC(C)N(CCCO)C(=O)CSC1=NNC(=O)[N-]1	REAL250005020071	0	35	-1.0	-46.16	299.95	-1.08	-47.24
O=C(CSC1=NNC(=O)[N-]1)N1CCOC[C@H]1CO	REAL250005020072	0	31	-1.0	-42.43	268.06	-4.01	-46.44
C[C@@H]1CCCN(C(=O)CSC2=NNC(=O)[N-]2)[C@@H]1CO	REAL250005020073	0	36	-1.0	-43.72	288.12	0.52	-43.20
O=C(CSC1=NNC(=O)[N-]1)NCCN1CCOC1=O	REAL250005020074	0	31	-1.0	-54.28	290.31	-1.99	-56.27
C#CCOC1CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005020075	0	29	-1.0	-45.94	282.93	0.00	-45.94
CC1=NC(C2CN(C(=O)CSC3=NNC(=O)[N-]3)C2)=NO1	REAL250005020076	0	31	-1.0	-47.04	293.90	-1.45	-48.49
O=C(CSC1=NNC(=O)[N-]1)NCC#CC1CC1	REAL250005020077	0	28	-1.0	-42.85	273.57	0.88	-41.97
CCC(C)(CC)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005020078	0	34	-1.0	-43.10	278.76	0.53	-42.57
CCN1C=C(CCNC(=O)CSC2=NNC(=O)[N-]2)N=N1	REAL250005020079	0	34	-1.0	-53.67	313.65	-1.06	-54.73
CNC(=O)OC1CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005020080	0	31	-1.0	-47.87	292.87	-2.73	-50.60
O=C(CSC1=NNC(=O)[N-]1)N1C[C@@H](C2CC2)[C@H](O)C1	REAL250005020081	0	34	-1.0	-43.58	298.89	-0.97	-44.55
O=C(CSC1=NNC(=O)[N-]1)NCC1CCCC2(CC2)C1	REAL250005020082	0	39	-1.0	-42.48	327.54	2.56	-39.92
CC1(CNC(=O)CSC2=NNC(=O)[N-]2)C=CCCC1	REAL250005020083	0	36	-1.0	-42.66	301.88	1.74	-40.92
CCN1N=CC=C1C(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005020084	0	35	-1.0	-44.54	312.23	0.01	-44.53
O=C(CSC1=NNC(=O)[N-]1)N1CCCC12CCCC2	REAL250005020085	0	36	-1.0	-44.16	291.68	2.77	-41.39
CN(CC(F)(F)CO)C(=O)CSC1=NNC(=O)[N-]1	REAL250005020086	0	29	-1.0	-49.66	272.53	-2.41	-52.07
CC1=CC=C(CCNC(=O)CSC2=NNC(=O)[N-]2)C=C1	REAL250005020087	0	35	-1.0	-44.76	316.85	2.30	-42.46
C[C@@H](NC(=O)CSC1=NNC(=O)[N-]1)C1CCOCC1	REAL250005020088	0	36	-1.0	-44.79	304.80	-0.39	-45.18
CC(C)CC1(CN(C)C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005020089	0	41	-1.0	-43.19	333.25	3.81	-39.38
O=C(CSC1=NNC(=O)[N-]1)NCC1=CC=C(F)C=C1O	REAL250005020090	0	30	-1.0	-44.59	290.30	-1.91	-46.50
CC1(O)CCCC1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005020091	0	33	-1.0	-46.03	284.61	-2.37	-48.40
O=C(CSC1=NNC(=O)[N-]1)N[C@@H]1COC[C@@H]1CO	REAL250005020092	0	31	-1.0	-44.54	276.13	-4.95	-49.49
C[C@H](NC(=O)CSC1=NNC(=O)[N-]1)C1CCOCC1	REAL250005020093	0	36	-1.0	-44.80	304.82	-0.39	-45.19
CC(C)C1(O)CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005020094	0	36	-1.0	-43.93	299.12	-1.43	-45.36
CN(O)C(=O)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005020095	0	27	-1.0	-46.82	262.21	-5.11	-51.93
O=C(CSC1=NNC(=O)[N-]1)NCCC1=NN=CS1	REAL250005020096	0	27	-1.0	-49.50	274.67	-2.31	-51.81
COC(=O)C(C)=CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005020097	0	32	-1.0	-45.37	299.09	-0.23	-45.60
O=C(CSC1=NNC(=O)[N-]1)NN1CCC(O)CC1	REAL250005020098	0	32	-1.0	-46.42	283.77	-3.56	-49.98
C=CCCCN(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005020099	0	32	-1.0	-43.95	287.94	2.10	-41.85
O=C(CSC1=NNC(=O)[N-]1)N1CCCC2(CCCO2)C1	REAL250005020100	0	37	-1.0	-46.77	306.47	1.21	-45.56
CC(NC(=O)CSC1=NNC(=O)[N-]1)C1CSC1	REAL250005020101	0	30	-1.0	-44.70	281.29	0.27	-44.43
CC(NC(=O)CSC1=NNC(=O)[N-]1)C1CSC1	REAL250005020102	0	30	-1.0	-44.70	281.29	0.27	-44.43
O=C(CSC1=NNC(=O)[N-]1)NC1CC2(C1)CNC(=O)C2	REAL250005020103	0	34	-1.0	-51.16	302.98	-2.62	-53.78
CN(C)C(=O)C1(NC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005020104	0	33	-1.0	-53.60	300.86	-1.32	-54.92
O=C(CSC1=NNC(=O)[N-]1)N1C[C@H]2OC(=O)O[C@H]2C1	REAL250005020105	0	28	-1.0	-58.35	265.30	0.03	-58.32
O=C(CSC1=NNC(=O)[N-]1)NCC1CC(F)C1	REAL250005020106	0	29	-1.0	-44.93	268.89	0.00	-44.93
O=C(CSC1=NNC(=O)[N-]1)N[C@@H]1C[C@@H]2COC[C@H]12	REAL250005020107	0	31	-1.0	-44.31	272.83	-0.95	-45.26
O=C(CSC1=NNC(=O)[N-]1)NC1C2CCOCC21	REAL250005020108	0	31	-1.0	-43.46	270.33	-0.32	-43.78
C[NH+](C)[C@@H]1CCC[C@H]1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005020109	0	38	0.0	-66.81	312.77	1.71	-65.10
O=C(CSC1=NNC(=O)[N-]1)N1CCCC2(COC2)C1	REAL250005020110	0	34	-1.0	-44.24	288.03	0.05	-44.19
O=C(CSC1=NNC(=O)[N-]1)NC1=CC=C(O)C=C1	REAL250005020111	0	27	-1.0	-45.49	258.91	-2.13	-47.62
CCN(C(=O)CSC1=NNC(=O)[N-]1)C1=CC=C(F)C=C1	REAL250005020112	0	32	-1.0	-43.28	295.90	3.40	-39.88
CO[C@@H]1CN(C(=O)CSC2=NNC(=O)[N-]2)C[C@H]1F	REAL250005020113	0	30	-1.0	-43.37	276.95	-0.67	-44.04
CC(C)CC(C)(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005020114	0	37	-1.0	-42.56	299.28	1.94	-40.62
CC(NC(=O)CSC1=NNC(=O)[N-]1)C(C)(C)CO	REAL250005020115	0	35	-1.0	-44.06	294.51	-2.57	-46.63
COC(=O)CC(C)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005020116	0	34	-1.0	-45.95	305.77	0.02	-45.93
CCC1(F)CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005020117	0	29	-1.0	-46.37	269.94	0.94	-45.43
O=C(CSC1=NNC(=O)[N-]1)NC1=NN=C(C2CC2)N1	REAL250005020118	0	29	-1.0	-43.58	274.11	2.28	-41.30
O=C(CSC1=NNC(=O)[N-]1)NC1=NC(C2CC2)=NN1	REAL250005020118	1	29	-1.0	-43.01	275.33	1.81	-41.20
O=C(CSC1=NNC(=O)[N-]1)NC1=NNC(C2CC2)=N1	REAL250005020118	1	29	-1.0	-48.36	276.61	1.78	-46.58
O=C(CSC1=NNC(=O)[N-]1)N1CCC12CCCOC2	REAL250005020119	0	34	-1.0	-49.13	290.76	1.21	-47.92
O=C(CSC1=NNC(=O)[N-]1)NC1=CC=CC(CF)=C1	REAL250005020120	0	29	-1.0	-44.67	276.13	1.54	-43.13
O=C(CSC1=NNC(=O)[N-]1)NC1=CC=C(O)C(O)=C1	REAL250005020121	0	28	-1.0	-46.87	269.65	-4.20	-51.07
C[NH+](C)CCC(C)(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005020122	0	40	0.0	-72.01	320.04	0.91	-71.10
CC1=NN=C(C(C)(C)NC(=O)CSC2=NNC(=O)[N-]2)N1	REAL250005020123	0	34	-1.0	-48.25	302.35	-0.66	-48.91
CC1=NC(C(C)(C)NC(=O)CSC2=NNC(=O)[N-]2)=NN1	REAL250005020123	1	34	-1.0	-45.95	302.84	-1.04	-46.99
CC1=CN=C2CN(C(=O)CSC3=NNC(=O)[N-]3)CCN12	REAL250005020124	0	33	-1.0	-46.75	291.48	1.52	-45.23
CC1=NN=C([C@@H](CO)NC(=O)CSC2=NNC(=O)[N-]2)N1	REAL250005020125	0	32	-1.0	-48.96	299.64	-4.27	-53.23
CC1=NC([C@@H](CO)NC(=O)CSC2=NNC(=O)[N-]2)=NN1	REAL250005020125	1	32	-1.0	-48.09	300.71	-4.79	-52.88
O=C(CSC1=NNC(=O)[N-]1)N1CC2(CC2)CO1	REAL250005020126	0	28	-1.0	-43.72	261.93	0.46	-43.26
O=C(CSC1=NNC(=O)[N-]1)N1[C@H](CO)C[C@@H]2CCC[C@@H]21	REAL250005020127	0	37	-1.0	-46.67	304.34	1.12	-45.55
O=C(CSC1=NNC(=O)[N-]1)N1CC2(CCC2)CC1CO	REAL250005020128	0	37	-1.0	-46.45	311.10	1.02	-45.43
O=C(CSC1=NNC(=O)[N-]1)N1C2CCC(C2)C1CO	REAL250005020129	0	34	-1.0	-47.86	286.26	0.44	-47.42
CC1(C)C(CO)CCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005020130	0	36	-1.0	-44.54	299.55	-1.32	-45.86
CCC1CC2(CCC2)CN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005020131	0	39	-1.0	-43.14	321.60	3.34	-39.80
O=C(CSC1=NNC(=O)[N-]1)NCCNC1=CC=CN=N1	REAL250005020132	0	32	-1.0	-50.45	298.93	-2.17	-52.62
CC1=CC(CNC(=O)CSC2=NNC(=O)[N-]2)=CS1	REAL250005020133	0	29	-1.0	-42.64	285.81	0.59	-42.05
CC1(CNC(=O)CSC2=NNC(=O)[N-]2)COCCO1	REAL250005020134	0	34	-1.0	-43.90	293.23	-2.24	-46.14
C[C@@]1(C(N)=O)CCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005020135	0	33	-1.0	-49.45	289.32	-1.90	-51.35
O=C(CSC1=NNC(=O)[N-]1)NCCCN1C=NN=N1	REAL250005020136	0	30	-1.0	-52.65	286.47	-1.21	-53.86
O=C(CSC1=NNC(=O)[N-]1)N1CCCC(C(F)F)C1	REAL250005020137	0	32	-1.0	-42.92	283.16	1.82	-41.10
O=C(CSC1=NNC(=O)[N-]1)NC[C@H]1CCC(=O)N1	REAL250005020138	0	30	-1.0	-49.96	275.36	-3.37	-53.33
O=C(CSC1=NNC(=O)[N-]1)NCC1CCC(F)C1	REAL250005020139	0	32	-1.0	-43.78	285.60	0.62	-43.16
COC(=O)C1(N(C)C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005020140	0	32	-1.0	-46.79	295.41	1.25	-45.54
O=C(CSC1=NNC(=O)[N-]1)NCCC1COCCO1	REAL250005020141	0	34	-1.0	-46.38	300.92	-2.14	-48.52
O=C(CSC1=NNC(=O)[N-]1)N1CC(O)CC2(CCC2)C1	REAL250005020142	0	37	-1.0	-43.16	308.29	-0.64	-43.80
O=C(CSC1=NNC(=O)[N-]1)N1CC[C@@H]2C[C@]2(O)C1	REAL250005020143	0	31	-1.0	-43.11	271.73	-1.77	-44.88
O=C(CSC1=NNC(=O)[N-]1)NCC1CCC(F)C1	REAL250005020144	0	32	-1.0	-43.78	285.60	0.62	-43.16
O=C(CSC1=NNC(=O)[N-]1)NCCN1C=CC=NC1=O	REAL250005020145	0	31	-1.0	-60.62	294.19	-2.24	-62.86
O=C(CSC1=NNC(=O)[N-]1)N1CCC[C@@H]1C1=NNC=N1	REAL250005020146	0	32	-1.0	-51.34	291.66	0.69	-50.65
O=C(CSC1=NNC(=O)[N-]1)N1CCC[C@@H]1C1=NN=CN1	REAL250005020146	1	32	-1.0	-50.82	290.60	1.12	-49.70
O=C(CSC1=NNC(=O)[N-]1)N1CC(O)(C2=NNC=C2)C1	REAL250005020147	0	31	-1.0	-49.77	292.72	-3.70	-53.47
O=C(CSC1=NNC(=O)[N-]1)NCC1=CN(CCO)N=C1	REAL250005020148	0	33	-1.0	-46.73	309.71	-3.85	-50.58
CC[N@H+](C)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005020149	0	34	0.0	-67.82	289.72	-0.22	-68.04
CC[N@@H+](C)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005020149	1	34	0.0	-67.82	289.72	-0.21	-68.03
O=C(CSC1=NNC(=O)[N-]1)N1CCC[C@H]1C1=NOC=C1	REAL250005020150	0	32	-1.0	-45.31	286.37	1.15	-44.16
O=C(CSC1=NNC(=O)[N-]1)N1CCC[C@@H]1C1=NOC=C1	REAL250005020151	0	32	-1.0	-46.98	291.57	1.20	-45.78
CC1=NC=CN=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005020152	0	27	-1.0	-47.70	256.94	-0.69	-48.39
CON(CCCO)C(=O)CSC1=NNC(=O)[N-]1	REAL250005020153	0	30	-1.0	-45.59	277.69	-2.89	-48.48
CC1(C)[C@@H]2C[C@@H](NC(=O)CSC3=NNC(=O)[N-]3)C[C@@H]21	REAL250005020154	0	36	-1.0	-42.68	303.75	1.67	-41.01
NC(=O)[C@H]1CCCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005020155	0	33	-1.0	-45.22	287.75	-2.31	-47.53
O=C(CSC1=NNC(=O)[N-]1)N1C[C@@H](F)[C@H](CO)C1	REAL250005020156	0	30	-1.0	-48.07	275.46	-2.39	-50.46
O=C(CSC1=NNC(=O)[N-]1)N1CCOC2(CCC2)CC1	REAL250005020157	0	37	-1.0	-43.36	296.00	1.95	-41.41
O=C(CSC1=NNC(=O)[N-]1)N1CC2(C1)CC=CCO2	REAL250005020158	0	32	-1.0	-46.45	285.73	0.11	-46.34
O=C(CSC1=NNC(=O)[N-]1)N1CC2(C1)CCCCO2	REAL250005020159	0	34	-1.0	-43.32	295.20	0.37	-42.95
COC(=O)C1=NNC(NC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005020160	0	29	-1.0	-48.56	283.92	-1.33	-49.89
COC(=O)C1=CC(NC(=O)CSC2=NNC(=O)[N-]2)=NN1	REAL250005020160	1	29	-1.0	-46.08	284.02	-1.33	-47.41
COCC(F)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005020161	0	29	-1.0	-44.08	274.04	-2.14	-46.22
O=C(CSC1=NNC(=O)[N-]1)N1CCC1CC1CCCC1	REAL250005020162	0	39	-1.0	-45.77	323.48	3.34	-42.43
CCC1=C(C)N=C(NC(=O)CSC2=NNC(=O)[N-]2)S1	REAL250005020163	0	31	-1.0	-47.75	296.53	1.37	-46.38
CC(CC(N)=O)N(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005020164	0	32	-1.0	-54.97	281.49	-1.79	-56.76
O=C(CSC1=NNC(=O)[N-]1)NCC1CC=CCO1	REAL250005020165	0	31	-1.0	-43.85	281.04	-1.20	-45.05
CC1=CSC(CN(C)C(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005020166	0	32	-1.0	-45.62	303.91	2.77	-42.85
CCC1=CC(NC(=O)CSC2=NNC(=O)[N-]2)=CC=N1	REAL250005020167	0	31	-1.0	-44.20	285.29	0.40	-43.80
N#C[C@@H]1CSCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005020168	0	25	-1.0	-46.77	255.01	0.25	-46.52
CC1=CC(NC(=O)CSC2=NNC(=O)[N-]2)=NN1CCO	REAL250005020169	0	33	-1.0	-46.38	303.45	-2.53	-48.91
COC(=O)[C@@H](O)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005020170	0	32	-1.0	-48.07	301.49	-3.08	-51.15
CCC1(CC)CC(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005020171	0	38	-1.0	-42.82	310.70	2.00	-40.82
O=C(CSC1=NNC(=O)[N-]1)N1CCC[C@@H]2OCC[C@@H]2C1	REAL250005020172	0	37	-1.0	-43.14	300.33	1.08	-42.06
C=CCC(NC(=O)CSC1=NNC(=O)[N-]1)C(=O)OC	REAL250005020173	0	32	-1.0	-43.14	296.65	0.01	-43.13
O=C(CSC1=NNC(=O)[N-]1)NC1C[C@@H]2OCCC[C@H]12	REAL250005020174	0	34	-1.0	-43.38	287.26	-0.46	-43.84
CC1=NC=CN=C1NNC(=O)CSC1=NNC(=O)[N-]1	REAL250005020175	0	29	-1.0	-44.22	274.92	-1.52	-45.74
CC(C)CC1CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005020176	0	35	-1.0	-44.08	301.33	2.00	-42.08
CC1=NOC2(CN(C(=O)CSC3=NNC(=O)[N-]3)C2)C1	REAL250005020177	0	31	-1.0	-52.86	287.67	-0.36	-53.22
CC(C)[C@H](CO)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005020178	0	32	-1.0	-43.32	282.14	-3.09	-46.41
CC(F)(F)C1CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005020179	0	29	-1.0	-45.21	274.70	0.92	-44.29
O=C(CSC1=NNC(=O)[N-]1)N1C[C@@H]2C[C@@H](CO)C[C@@H]21	REAL250005020180	0	34	-1.0	-47.55	295.61	-1.36	-48.91
CN(C(=O)CSC1=NNC(=O)[N-]1)[C@@H]1C[N@H+](C)C[C@H]1O	REAL250005020181	0	36	0.0	-72.24	300.76	-1.99	-74.23
CN(C(=O)CSC1=NNC(=O)[N-]1)[C@@H]1C[N@@H+](C)C[C@H]1O	REAL250005020181	1	36	0.0	-73.73	298.63	-1.74	-75.47
CN(C(=O)CSC1=NNC(=O)[N-]1)[C@@H]1CN(C)C[C@H]1O	REAL250005020181	1	35	-1.0	-46.49	297.40	-4.58	-51.07
CC1=CC=C(CNC(=O)CSC2=NNC(=O)[N-]2)C(F)=C1	REAL250005020182	0	32	-1.0	-44.63	300.93	1.55	-43.08
O=C(CSC1=NNC(=O)[N-]1)NCC1=CC=NC=C1Cl	REAL250005020183	0	28	-1.0	-44.11	283.68	-0.50	-44.61
CC1CCC(NC(=O)CSC2=NNC(=O)[N-]2)C(=O)N1	REAL250005020184	0	33	-1.0	-52.85	292.01	-2.51	-55.36
O=C(CSC1=NNC(=O)[N-]1)N[C@@H]1C[C@@H]2OCCC[C@H]12	REAL250005020185	0	34	-1.0	-42.86	282.80	0.52	-42.34
CN(C(=O)CSC1=NNC(=O)[N-]1)C1C2CCCC21	REAL250005020186	0	33	-1.0	-43.60	273.95	2.57	-41.03
C=C[C@@H]1CCC[C@@H](NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005020187	0	36	-1.0	-42.73	305.48	2.09	-40.64
C=C[C@H]1C[C@H](NC(=O)CSC2=NNC(=O)[N-]2)CCO1	REAL250005020188	0	34	-1.0	-42.82	297.37	-0.20	-43.02
COC1CN(C(=O)CSC2=NNC(=O)[N-]2)CC1(C)C	REAL250005020189	0	36	-1.0	-43.49	310.33	0.48	-43.01
O=C(CSC1=NNC(=O)[N-]1)NC[C@H](O)C1=CC=CC=C1	REAL250005020190	0	33	-1.0	-44.71	302.91	-1.46	-46.17
CO[C@@H]1CC[C@@H]2CN(C(=O)CSC3=NNC(=O)[N-]3)C[C@H]12	REAL250005020191	0	37	-1.0	-46.44	310.39	1.10	-45.34
CC1(C)C2CCC1(NC(=O)CSC1=NNC(=O)[N-]1)CC2	REAL250005020192	0	39	-1.0	-43.53	310.87	1.49	-42.04
O=C(CSC1=NNC(=O)[N-]1)NC[C@@H](O)C1=CC=CC=C1	REAL250005020193	0	33	-1.0	-44.86	303.39	-1.55	-46.41
O=C(CSC1=NNC(=O)[N-]1)N[C@@H]1C[C@@H]2CC[C@H]1O2	REAL250005020194	0	31	-1.0	-44.82	269.39	-0.87	-45.69
O=C(CSC1=NNC(=O)[N-]1)NCC1=CN(CCO)N=C1	REAL250005020195	0	33	-1.0	-46.73	309.71	-3.85	-50.58
O=C(CSC1=NNC(=O)[N-]1)N[C@H]1CCCCNC1=O	REAL250005020196	0	33	-1.0	-50.92	280.68	-1.84	-52.76
CO[C@@H]1CC[C@H]1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005020197	0	30	-1.0	-45.17	274.38	-1.77	-46.94
O=C(CSC1=NNC(=O)[N-]1)N[C@@H]1COC[C@@H]1F	REAL250005020198	0	27	-1.0	-43.00	254.08	-2.35	-45.35
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CO[C@@H]1C[N@@H+](C)C[C@H]1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005020201	1	36	0.0	-67.41	309.78	-1.34	-68.75
COC[C@H]1[C@@H]2CN(C(=O)CSC3=NNC(=O)[N-]3)CC[C@H]12	REAL250005020202	0	37	-1.0	-46.21	315.39	1.41	-44.80
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CC(C)(C)C(C)(O)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005020210	0	38	-1.0	-42.78	307.78	-2.26	-45.04
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CC[N@@H+]1C[C@H]2C[C@@H]1CN2C(=O)CSC1=NNC(=O)[N-]1	REAL250005020211	1	36	0.0	-69.37	294.67	1.80	-67.57
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CC1C2=NC=CN2CCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005020237	0	33	-1.0	-46.63	285.45	1.49	-45.14
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C[C@@H]1CN(C(=O)CSC2=NNC(=O)[N-]2)C[C@@H]1F	REAL250005020239	0	29	-1.0	-44.39	263.91	0.92	-43.47
CC1(CNC(=O)CSC2=NNC(=O)[N-]2)CSC1	REAL250005020240	0	30	-1.0	-43.72	277.98	0.16	-43.56
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CC12CC(C(O)CC1)N(C(=O)CSC1=NNC(=O)[N-]1)C2	REAL250005020242	0	37	-1.0	-47.95	306.54	-0.55	-48.50
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CCCNC(=O)[C@@H](C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005020244	0	35	-1.0	-45.70	314.04	-2.06	-47.76
CC1=CC(O)=C(F)C=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005020245	0	30	-1.0	-47.26	282.91	-1.21	-48.47
CC(NC(=O)CSC1=NNC(=O)[N-]1)C12CC(C1)CO2	REAL250005020246	0	34	-1.0	-43.07	298.83	-0.61	-43.68
CC1(C)CCOC1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005020247	0	36	-1.0	-43.75	305.18	-1.01	-44.76
C[C@H](CS(N)(=O)=O)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005020248	0	30	-1.0	-54.60	288.71	-5.86	-60.46
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NC(=O)[C@H]1CCC[C@@H](NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005020257	0	36	-1.0	-48.52	312.02	-2.80	-51.32
CC(C)(C)CC1(NC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005020258	0	38	-1.0	-42.76	306.64	2.20	-40.56
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CC[N@H+](C)C1CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005020261	0	38	0.0	-68.75	312.70	2.02	-66.73
CC[N@@H+](C)C1CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005020261	1	38	0.0	-68.79	312.71	2.02	-66.77
N#CC[C@H]1CC[C@@H](NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005020262	0	33	-1.0	-50.46	299.15	1.09	-49.37
CN1N=CC=C1CCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005020263	0	35	-1.0	-47.48	317.21	-0.06	-47.54
C#CCN(CCOC)C(=O)CSC1=NNC(=O)[N-]1	REAL250005020264	0	31	-1.0	-43.39	290.79	0.66	-42.73
O=C(CSC1=NNC(=O)[N-]1)N1C[C@@H](O)[C@@H](O)CO1	REAL250005020265	0	29	-1.0	-46.40	267.16	-6.08	-52.48
C[NH+]1CCC2(CN(C(=O)CSC3=NNC(=O)[N-]3)C2)CC1	REAL250005020266	0	39	0.0	-72.33	322.64	2.39	-69.94
C[C@@H](C(=O)N(C)C)N(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005020267	0	35	-1.0	-47.91	297.32	-0.07	-47.98
CC[C@@H](CC(=O)OC)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005020268	0	34	-1.0	-50.11	302.70	0.33	-49.78
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C=CC1(NC(=O)CSC2=NNC(=O)[N-]2)CCOCC1	REAL250005020270	0	34	-1.0	-43.13	285.48	-0.53	-43.66
COCCN(CC1CC1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005020271	0	36	-1.0	-46.46	316.87	2.13	-44.33
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CCN(C(=O)CSC1=NNC(=O)[N-]1)[C@@H]1COC[C@H]1O	REAL250005020274	0	34	-1.0	-45.39	292.11	-3.16	-48.55
CCC1CCCC(CNC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005020275	0	41	-1.0	-43.06	328.09	2.22	-40.84
COCC(C)(COC)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005020276	0	36	-1.0	-43.57	311.92	-2.46	-46.03
C[C@@H](C1=CC=CN=C1)N(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005020277	0	34	-1.0	-46.72	295.55	1.41	-45.31
CN1C=CC([C@@H]2C[C@H]2NC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005020278	0	33	-1.0	-50.10	306.40	0.04	-50.06
CC1(C)CC(=O)NC1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005020279	0	36	-1.0	-48.98	312.23	-2.48	-51.46
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O=C(CSC1=NNC(=O)[N-]1)N1CC2CC1(CO)CCC2	REAL250005020281	0	37	-1.0	-45.78	301.05	-0.32	-46.10
O=C(CSC1=NNC(=O)[N-]1)N1CCC2=C(C=NO2)C1	REAL250005020282	0	29	-1.0	-44.94	265.34	0.82	-44.12
O=C(CSC1=NNC(=O)[N-]1)NC1(C2CCCO2)CC1	REAL250005020283	0	34	-1.0	-43.84	290.51	-0.24	-44.08
CC1(C)[C@H](CNC(=O)CSC2=NNC(=O)[N-]2)C[C@@H]1O	REAL250005020284	0	36	-1.0	-45.19	309.56	-2.45	-47.64
O=C(CSC1=NNC(=O)[N-]1)NC1CCCSCC1	REAL250005020285	0	33	-1.0	-43.18	288.82	0.77	-42.41
CC(CC1(O)CCC1)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005020286	0	36	-1.0	-45.79	308.78	-1.37	-47.16
O=C(CSC1=NNC(=O)[N-]1)N1CCCC(=O)C1	REAL250005020287	0	28	-1.0	-47.27	254.57	0.15	-47.12
O=C(CSC1=NNC(=O)[N-]1)NC1CCC2CCC1C2	REAL250005020288	0	36	-1.0	-43.20	288.92	1.90	-41.30
O=C(CSC1=NNC(=O)[N-]1)NCC1=CSN=C1	REAL250005020289	0	25	-1.0	-44.08	258.45	-1.52	-45.60
CC1(C2CN(C(=O)CSC3=NNC(=O)[N-]3)CCO2)N=N1	REAL250005020290	0	33	-1.0	-44.25	295.64	-4.81	-49.06
O=C(CSC1=NNC(=O)[N-]1)NC1(C2=NC=CN2)CC1	REAL250005020291	0	30	-1.0	-48.28	284.36	-1.15	-49.43
CC1=NC(CN(C)C(=O)CSC2=NNC(=O)[N-]2)=CO1	REAL250005020292	0	31	-1.0	-51.57	289.45	-1.64	-53.21
NC(=O)[C@]1(NC(=O)CSC2=NNC(=O)[N-]2)C[C@@H](O)C1	REAL250005020293	0	31	-1.0	-51.15	285.73	-7.50	-58.65
O=C(CSC1=NNC(=O)[N-]1)N1C2CCC1CC1(C2)N=N1	REAL250005020294	0	33	-1.0	-42.45	287.92	-3.36	-45.81
O=C(CSC1=NNC(=O)[N-]1)NCC(O)CN1C=CC=N1	REAL250005020295	0	33	-1.0	-48.24	306.96	-3.46	-51.70
CC1=COC(C)=C1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005020296	0	32	-1.0	-43.77	295.53	0.19	-43.58
CC(C)N1C=C(NC(=O)CSC2=NNC(=O)[N-]2)N=N1	REAL250005020297	0	31	-1.0	-43.79	284.45	-0.43	-44.22
CCN1C=C(NC(=O)CSC2=NNC(=O)[N-]2)N=N1	REAL250005020298	0	28	-1.0	-44.06	265.59	-0.96	-45.02
C[C@@H](NC(=O)CSC1=NNC(=O)[N-]1)C(C)(C)C	REAL250005020299	0	34	-1.0	-42.89	285.16	0.63	-42.26
CN(C)S(C)(=O)=NC(=O)CSC1=NNC(=O)[N-]1	REAL250005020300	0	29	-1.0	-53.78	277.71	-2.88	-56.66
O=C(CSC1=NNC(=O)[N-]1)NCCN1N=CC=CC1=O	REAL250005020301	0	31	-1.0	-53.11	294.39	-1.75	-54.86
O=C(CSC1=NNC(=O)[N-]1)NCC12CC(C1)CCO2	REAL250005020302	0	34	-1.0	-43.56	293.29	-0.76	-44.32
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CC1(CNC(=O)CSC2=NNC(=O)[N-]2)COC1	REAL250005020386	0	30	-1.0	-43.73	270.52	-2.19	-45.92
CC1=CC(CNC(=O)CSC2=NNC(=O)[N-]2)=CC=C1O	REAL250005020387	0	33	-1.0	-44.45	305.04	-1.26	-45.71
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CC1(NC(=O)CSC2=NNC(=O)[N-]2)CC(F)C1	REAL250005020400	0	29	-1.0	-43.58	263.96	-0.13	-43.71
CC1(NC(=O)CSC2=NNC(=O)[N-]2)CS(=O)(=O)C1	REAL250005020401	0	29	-1.0	-49.87	274.37	-4.07	-53.94
C[C@H](NC(=O)CSC1=NNC(=O)[N-]1)C1(O)CC1	REAL250005020402	0	30	-1.0	-43.56	276.00	-3.12	-46.68
CC(F)(F)CC1CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005020403	0	32	-1.0	-47.51	296.43	1.71	-45.80
COCC(O)C1(NC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005020404	0	34	-1.0	-48.14	306.05	-3.59	-51.73
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CC(C)C[C@H](C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005020406	0	34	-1.0	-43.36	294.05	0.92	-42.44
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CC(C)[NH2+]C1CCCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005020413	0	41	0.0	-68.02	327.41	1.34	-66.68
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CN1CN(C(=O)CSC2=NNC(=O)[N-]2)CC1=O	REAL250005020417	0	27	-1.0	-44.60	257.18	-0.96	-45.56
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CCCCCC(O)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005020543	0	38	-1.0	-43.41	331.76	-1.56	-44.97
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CCC1=CC=CN=C1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005020554	0	34	-1.0	-45.06	305.80	0.21	-44.85
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CC1CN(C(=O)CSC2=NNC(=O)[N-]2)CC[N@H+]1C1CC1	REAL250005020562	1	39	0.0	-64.24	312.67	2.56	-61.68
COC(=O)C12CC(NC(=O)CSC3=NNC(=O)[N-]3)(C1)C2	REAL250005020563	0	33	-1.0	-45.35	306.19	0.18	-45.17
COCC(C)(CO)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005020564	0	36	-1.0	-44.76	312.36	-3.94	-48.70
C[C@H]1[C@@H](O)CCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005020565	0	30	-1.0	-45.83	264.53	-2.20	-48.03
CCC1=CSC(CNC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005020566	0	31	-1.0	-44.08	301.67	-0.64	-44.72
CC1(C(O)CNC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005020567	0	33	-1.0	-43.05	294.04	-2.77	-45.82
CC1N(C(=O)CSC2=NNC(=O)[N-]2)CCC1(F)F	REAL250005020568	0	29	-1.0	-43.02	266.53	1.10	-41.92
CC1=CN=CC(CNC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005020569	0	30	-1.0	-45.43	285.29	-2.25	-47.68
CC1(C2COCCN2C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005020570	0	37	-1.0	-41.86	301.35	1.06	-40.80
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CC1(C)CC(O)CN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005020573	0	33	-1.0	-44.13	284.06	-1.82	-45.95
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N#CC12CC(CNC(=O)CSC3=NNC(=O)[N-]3)(C1)OC2	REAL250005020575	0	32	-1.0	-46.41	299.75	-1.15	-47.56
C[N@@H+]1CC(NC(=O)CSC2=NNC(=O)[N-]2)CC12CCC2	REAL250005020576	0	39	0.0	-62.25	318.84	1.10	-61.15
C[N@H+]1CC(NC(=O)CSC2=NNC(=O)[N-]2)CC12CCC2	REAL250005020576	1	39	0.0	-62.58	318.50	1.10	-61.48
NC(=O)OCCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005020577	0	30	-1.0	-48.90	285.61	-5.36	-54.26
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C[C@@H]1[C@@H](CNC(=O)CSC2=NNC(=O)[N-]2)C1(F)F	REAL250005020579	0	29	-1.0	-45.01	277.48	0.17	-44.84
COC(=O)[C@@H](NC(=O)CSC1=NNC(=O)[N-]1)[C@H](C)O	REAL250005020580	0	32	-1.0	-43.45	287.59	-2.96	-46.41
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CCOC(=O)[C@H](CO)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005020582	0	32	-1.0	-44.84	300.67	-3.55	-48.39
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C[NH+](C)C1CCCCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005020584	0	41	0.0	-63.12	319.88	3.01	-60.11
O=C(CSC1=NNC(=O)[N-]1)N1CCCC2(CCC2)C1	REAL250005020585	0	36	-1.0	-43.50	297.31	2.71	-40.79
CC1=NC=C(CNC(=O)CSC2=NNC(=O)[N-]2)N1C	REAL250005020586	0	32	-1.0	-46.15	294.48	-0.20	-46.35
CC1(C)CC1(CO)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005020587	0	36	-1.0	-44.67	309.33	-1.50	-46.17
CCC1COCCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005020588	0	36	-1.0	-45.96	297.92	0.86	-45.10
CC[C@H]1CN(C(=O)CSC2=NNC(=O)[N-]2)CCO1	REAL250005020589	0	33	-1.0	-42.71	284.87	0.19	-42.52
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C[N@@H+]1C[C@@H]2CCN(C(=O)CSC3=NNC(=O)[N-]3)[C@@H]2C1	REAL250005020591	0	36	0.0	-66.42	295.03	1.68	-64.74
C[N@H+]1C[C@@H]2CCN(C(=O)CSC3=NNC(=O)[N-]3)[C@@H]2C1	REAL250005020591	1	36	0.0	-65.52	295.05	1.69	-63.83
C[NH+](C)[C@@H]1COC[C@H]1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005020592	0	36	0.0	-68.70	304.13	-1.48	-70.18
CN(C)[C@@H]1COC[C@H]1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005020592	1	35	-1.0	-43.12	301.43	-3.89	-47.01
O=C(CSC1=NNC(=O)[N-]1)N1C2CCCC1CC(O)C2	REAL250005020593	0	37	-1.0	-44.41	297.20	-0.16	-44.57
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COC(=O)C(C)O[N-]C(=O)CSC1=NNC(=O)[N-]1	REAL250005020595	0	28	-2.0	-97.57	279.86	-0.41	-97.98
CCC1=NC=C(F)C=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005020596	0	31	-1.0	-43.28	289.05	0.63	-42.65
COC1C2CCCC2C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005020597	0	37	-1.0	-42.26	308.19	0.84	-41.42
O=C(CSC1=NNC(=O)[N-]1)NC1CC2(C1)N=N2	REAL250005020598	0	26	-1.0	-44.31	253.81	-5.75	-50.06
C[C@@H]1CSCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005020599	0	30	-1.0	-41.73	266.06	1.49	-40.24
CCC1CCC(C)N(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005020600	0	38	-1.0	-42.51	305.54	2.89	-39.62
COC[C@@H](CNC(=O)CSC1=NNC(=O)[N-]1)OC	REAL250005020601	0	33	-1.0	-44.15	299.86	-3.03	-47.18
CC1N(C(=O)CSC2=NNC(=O)[N-]2)CCCC1(C)C	REAL250005020602	0	38	-1.0	-43.76	300.10	2.81	-40.95
O=C(CSC1=NNC(=O)[N-]1)N1CC2(C1)CCC(=O)N2	REAL250005020603	0	31	-1.0	-52.21	284.64	-2.32	-54.53
CC1(C)CC2(CC(NC(=O)CSC3=NNC(=O)[N-]3)C2)C1	REAL250005020604	0	39	-1.0	-43.09	327.16	2.15	-40.94
CC1(C)C=CC(NC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005020605	0	36	-1.0	-43.72	305.72	1.46	-42.26
O=C(CSC1=NNC(=O)[N-]1)N1CC2CCCCCC2C1	REAL250005020606	0	39	-1.0	-42.90	310.44	2.94	-39.96
CC(C)(C)[C@@H](NC(=O)CSC1=NNC(=O)[N-]1)C(N)=O	REAL250005020607	0	35	-1.0	-47.35	301.84	-2.95	-50.30
C[N@@H+]1CC2CC1CC2NC(=O)CSC1=NNC(=O)[N-]1	REAL250005020608	0	36	0.0	-67.16	297.31	0.69	-66.47
C[N@H+]1CC2CC1CC2NC(=O)CSC1=NNC(=O)[N-]1	REAL250005020608	1	36	0.0	-67.71	294.82	0.48	-67.23
O=C(CSC1=NNC(=O)[N-]1)NC1CCC2(CCCC2)C1	REAL250005020609	0	39	-1.0	-42.99	319.03	2.16	-40.83
O=C(CSC1=NNC(=O)[N-]1)NC1CC2CC1CC2F	REAL250005020610	0	33	-1.0	-46.44	286.03	1.01	-45.43
CCOC[C@@H](C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005020611	0	32	-1.0	-43.06	288.44	-1.18	-44.24
CCC1=CC=C(CNC(=O)CSC2=NNC(=O)[N-]2)N=C1	REAL250005020612	0	34	-1.0	-44.77	311.84	0.41	-44.36
O=C(CSC1=NNC(=O)[N-]1)NCC1CCCC12CCC2	REAL250005020613	0	39	-1.0	-42.71	321.34	2.12	-40.59
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CCC1=NOC=C1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005020615	0	28	-1.0	-42.42	265.93	-0.49	-42.91
CC12CCC(CC1)CN2C(=O)CSC1=NNC(=O)[N-]1	REAL250005020616	0	36	-1.0	-43.48	290.36	2.59	-40.89
C[C@@H](NC(=O)CSC1=NNC(=O)[N-]1)C1=CC=CC(F)=C1	REAL250005020617	0	32	-1.0	-44.24	297.87	1.75	-42.49
CC1(C)CCCCC1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005020618	0	41	-1.0	-42.49	322.76	1.84	-40.65
C[C@H](NC(=O)CSC1=NNC(=O)[N-]1)C1=CC=CC(F)=C1	REAL250005020619	0	32	-1.0	-43.65	297.88	1.75	-41.90
O=C(CSC1=NNC(=O)[N-]1)NC1=NN2CCOCC2=C1	REAL250005020620	0	31	-1.0	-46.32	282.56	-1.29	-47.61
CC(C)(C)CC1CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005020621	0	38	-1.0	-44.05	316.45	2.47	-41.58
CC1(CO)CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005020622	0	36	-1.0	-44.01	295.32	-1.27	-45.28
CC(C)(CO)C(O)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005020623	0	36	-1.0	-44.71	306.99	-5.98	-50.69
CN(C(=O)CSC1=NNC(=O)[N-]1)C1=CC=CC(F)=C1	REAL250005020624	0	29	-1.0	-45.79	276.44	2.57	-43.22
C#CC(CC1CC1)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005020625	0	31	-1.0	-44.03	293.14	1.51	-42.52
C[C@@H]1CC[C@H](C(N)=O)CN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005020626	0	36	-1.0	-45.42	303.70	-1.76	-47.18
O=C(CSC1=NNC(=O)[N-]1)NCC1(C2CC2)CCCO1	REAL250005020627	0	37	-1.0	-43.64	314.15	0.73	-42.91
CC12CC(NC(=O)CSC3=NNC(=O)[N-]3)(C1)C(C)(C)O2	REAL250005020628	0	37	-1.0	-42.50	310.68	-0.69	-43.19
C#CC1=CC=C(NC(=O)CSC2=NNC(=O)[N-]2)C=N1	REAL250005020629	0	27	-1.0	-46.09	270.16	0.06	-46.03
CN(CC1CCCO1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005020630	0	33	-1.0	-47.68	287.09	0.73	-46.95
CN1CNC(=O)C12CN(C(=O)CSC1=NNC(=O)[N-]1)C2	REAL250005020631	0	33	-1.0	-47.45	295.51	-4.98	-52.43
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CC(O)[C@@H]1CCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005020789	0	33	-1.0	-47.46	282.40	-1.39	-48.85
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CC(C)(O)C(NC(=O)CSC1=NNC(=O)[N-]1)C1CC1	REAL250005020794	0	36	-1.0	-43.20	304.76	-1.39	-44.59
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CCCCC(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005020796	0	34	-1.0	-43.41	298.29	1.16	-42.25
CC1=CC(C(C)NC(=O)CSC2=NNC(=O)[N-]2)=CC=N1	REAL250005020797	0	34	-1.0	-44.57	308.12	0.52	-44.05
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CC(O)[C@]1(C)CCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005020799	0	36	-1.0	-44.31	299.03	-0.44	-44.75
CC1=NC=C(NC(=O)CSC2=NNC(=O)[N-]2)C(C)=N1	REAL250005020800	0	30	-1.0	-45.31	277.73	-0.52	-45.83
CCC(C)(O)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005020801	0	32	-1.0	-43.14	280.98	-3.20	-46.34
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CC12CC(NC(=O)CSC3=NNC(=O)[N-]3)(CO1)CCC2	REAL250005020803	0	37	-1.0	-45.98	300.81	-0.49	-46.47
C[C@]12CC[C@H]1CCN2C(=O)CSC1=NNC(=O)[N-]1	REAL250005020804	0	33	-1.0	-44.38	280.15	2.05	-42.33
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C[C@H]1CSCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005020811	0	30	-1.0	-41.72	266.21	1.49	-40.23
CC1NC(=O)OC12CN(C(=O)CSC1=NNC(=O)[N-]1)C2	REAL250005020812	0	32	-1.0	-55.53	291.53	-3.01	-58.54
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C#C[C@H]1CCC[C@@H](CNC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005020814	0	37	-1.0	-44.34	322.62	2.35	-41.99
CC(C)(O)[C@H]1CCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005020815	0	36	-1.0	-46.47	296.94	0.92	-45.55
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CC1=CC(C)=NC(NNC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005020819	0	33	-1.0	-44.16	305.17	0.92	-43.24
CC1=CC(C)=[NH+]C(NNC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005020819	1	34	0.0	-56.88	305.66	1.18	-55.70
CN(CC1=CC=NN1C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005020820	0	32	-1.0	-46.12	285.25	0.52	-45.60
COC(=O)[C@@H](C)O[N-]C(=O)CSC1=NNC(=O)[N-]1	REAL250005020821	0	28	-2.0	-97.52	279.99	-0.40	-97.92
COC1CC2(CC(NC(=O)CSC3=NNC(=O)[N-]3)C2)C1	REAL250005020822	0	37	-1.0	-44.83	323.23	0.10	-44.73
O=C(CSC1=NNC(=O)[N-]1)N1CC2CC1C(F)(F)C2	REAL250005020823	0	30	-1.0	-48.69	274.27	1.96	-46.73
CN(CC12CCC(CC1)C2)C(=O)CSC1=NNC(=O)[N-]1	REAL250005020824	0	39	-1.0	-44.36	314.80	3.48	-40.88
CNC(=O)[C@H]1CCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005020825	0	33	-1.0	-53.68	294.70	-1.42	-55.10
CC1=COC(CNC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005020826	0	29	-1.0	-43.65	276.60	-0.34	-43.99
C#CC1CCC(NC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005020827	0	34	-1.0	-44.84	302.87	1.62	-43.22
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NC(=O)NC1CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005020829	0	29	-1.0	-50.88	275.05	-4.92	-55.80
COC1CC2(C1)CN(C(=O)CSC1=NNC(=O)[N-]1)C2	REAL250005020830	0	34	-1.0	-45.26	304.16	0.27	-44.99
CON=C1CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005020831	0	27	-1.0	-45.38	264.83	-1.26	-46.64
CC1=CON=C1C1CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005020832	0	32	-1.0	-46.84	298.14	1.06	-45.78
CC1(C)CCCC1(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005020833	0	38	-1.0	-42.81	300.76	1.61	-41.20
O=C(CSC1=NNC(=O)[N-]1)NCCCCCF	REAL250005020834	0	31	-1.0	-44.42	285.12	0.30	-44.12
CC(CNC(=O)CSC1=NNC(=O)[N-]1)OC(C)(C)C	REAL250005020835	0	38	-1.0	-43.38	318.62	-0.28	-43.66
O=C(CSC1=NNC(=O)[N-]1)NCCCCCC1CC1	REAL250005020836	0	38	-1.0	-43.17	331.65	2.51	-40.66
CC12CC(CCNC(=O)CSC3=NNC(=O)[N-]3)(C1)CO2	REAL250005020837	0	37	-1.0	-46.14	320.28	-0.26	-46.40
CC(=O)C1=CN=C(NC(=O)CSC2=NNC(=O)[N-]2)S1	REAL250005020838	0	27	-1.0	-50.43	278.72	-0.02	-50.45
CC(=O)C1=CN=C([N-]C(=O)CSC2=NNC(=O)[N-]2)S1	REAL250005020838	1	26	-2.0	-88.25	273.71	-1.21	-89.46
COC1(C(N)=O)CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005020839	0	31	-1.0	-49.23	289.50	-5.00	-54.23
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CC1=NN(C)C(NNC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005020841	0	30	-1.0	-44.87	285.61	0.98	-43.89
CC(C)NC(=O)C1(NC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005020842	0	36	-1.0	-49.82	324.91	-1.46	-51.28
CCC(=O)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005020843	0	32	-1.0	-47.98	295.14	-3.01	-50.99
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CC1=CN2CCN(C(=O)CSC3=NNC(=O)[N-]3)CC2=N1	REAL250005020845	0	33	-1.0	-47.07	292.77	1.61	-45.46
CNC(=O)NCCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005020846	0	34	-1.0	-52.05	311.19	-4.39	-56.44
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CN1C=NC(NC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005020848	0	26	-1.0	-46.33	249.22	0.95	-45.38
CCC1=NC=C(CNC(=O)CSC2=NNC(=O)[N-]2)S1	REAL250005020849	0	31	-1.0	-43.72	302.13	-0.44	-44.16
CCCC(C)(C)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005020850	0	37	-1.0	-42.51	307.14	1.31	-41.20
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O=C(CSC1=NNC(=O)[N-]1)NCC1C2CCC12	REAL250005020852	0	30	-1.0	-42.71	272.86	0.78	-41.93
COC(CNC(=O)CSC1=NNC(=O)[N-]1)C(C)C	REAL250005020853	0	35	-1.0	-43.10	301.89	-0.92	-44.02
O=C(CSC1=NNC(=O)[N-]1)NC1COC2(CC2)C1	REAL250005020854	0	31	-1.0	-44.74	281.60	-1.13	-45.87
O=C(CSC1=NNC(=O)[N-]1)N[C@@H]1C[C@@H]2CC[C@@]1(CO)C2	REAL250005020855	0	37	-1.0	-44.23	308.90	-1.29	-45.52
NC(=O)C1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005020856	0	33	-1.0	-50.91	287.42	-2.29	-53.20
CC1=NOC(C)(CNC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005020857	0	33	-1.0	-47.86	298.03	-1.04	-48.90
C[C@H](NC(=O)CSC1=NNC(=O)[N-]1)C(F)F	REAL250005020858	0	25	-1.0	-44.81	246.74	-1.12	-45.93
CCC(O)CN(C(=O)CSC1=NNC(=O)[N-]1)C1CC1	REAL250005020859	0	36	-1.0	-45.54	307.79	0.00	-45.54
O=C(CSC1=NNC(=O)[N-]1)NC12CCC(F)(CC1)C2	REAL250005020860	0	33	-1.0	-42.44	285.75	0.76	-41.68
O=C(CSC1=NNC(=O)[N-]1)N1CCC(F)(CO)CC1	REAL250005020861	0	33	-1.0	-44.91	287.56	-1.61	-46.52
O=C(CSC1=NNC(=O)[N-]1)NCC1C=CCCCC1	REAL250005020862	0	36	-1.0	-42.91	293.77	1.15	-41.76
CCCCC(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005020863	0	34	-1.0	-43.41	298.29	1.16	-42.25
COC(=O)C1=CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005020864	0	33	-1.0	-46.02	298.08	1.56	-44.46
CN(C(=O)CSC1=NNC(=O)[N-]1)[C@H]1CC[C@@H](O)CC1	REAL250005020865	0	36	-1.0	-46.66	288.68	-0.96	-47.62
CC1CCC(CCNC(=O)CSC2=NNC(=O)[N-]2)O1	REAL250005020866	0	36	-1.0	-45.76	313.21	-0.30	-46.06
CO[C@@H]1CCCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005020867	0	33	-1.0	-43.23	284.48	0.05	-43.18
CC[C@@H]1CN(C(=O)CSC2=NNC(=O)[N-]2)CCO1	REAL250005020868	0	33	-1.0	-42.71	284.89	0.20	-42.51
O=C(CSC1=NNC(=O)[N-]1)NCCC12CCC(CC1)C2	REAL250005020869	0	39	-1.0	-43.16	319.73	2.02	-41.14
CC12CC(CNC(=O)CSC3=NNC(=O)[N-]3)(C1)CO2	REAL250005020870	0	34	-1.0	-44.02	299.07	-0.86	-44.88
CCC(O)CN(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005020871	0	32	-1.0	-45.83	283.13	-1.63	-47.46
CO[C@H]1CCCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005020872	0	33	-1.0	-43.21	284.51	0.04	-43.17
CC(C)(C)C1CC(CNC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005020873	0	41	-1.0	-42.85	335.05	2.09	-40.76
O=C(CSC1=NNC(=O)[N-]1)NCC12CC(C1)OC2	REAL250005020874	0	31	-1.0	-43.96	277.34	-1.49	-45.45
COC[C@H]1CN(C(=O)CSC2=NNC(=O)[N-]2)CCO1	REAL250005020875	0	34	-1.0	-44.39	297.74	-1.36	-45.75
COC[C@@H]1CN(C(=O)CSC2=NNC(=O)[N-]2)CCO1	REAL250005020876	0	34	-1.0	-44.36	297.68	-1.38	-45.74
CSCC1CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005020877	0	30	-1.0	-45.45	287.34	1.28	-44.17
CC(NC(=O)CSC1=NNC(=O)[N-]1)C1COCCO1	REAL250005020878	0	34	-1.0	-43.46	297.34	-1.73	-45.19
COC(=O)C(C)(C)O[N-]C(=O)CSC1=NNC(=O)[N-]1	REAL250005020879	0	31	-2.0	-98.39	297.74	0.54	-97.85
CC(=O)C1CCCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005020880	0	34	-1.0	-44.00	295.86	1.52	-42.48
O=C(CSC1=NNC(=O)[N-]1)N1CC(CCF)C1	REAL250005020881	0	29	-1.0	-45.67	270.73	0.98	-44.69
O=C(CSC1=NNC(=O)[N-]1)N1CC(N2CC(F)C2)C1	REAL250005020882	0	32	-1.0	-45.86	292.60	-1.72	-47.58
O=C(CSC1=NNC(=O)[N-]1)NC1=CC=CC=C1C1CC1	REAL250005020883	0	33	-1.0	-43.58	293.58	2.97	-40.61
O=C(CSC1=NNC(=O)[N-]1)NC[C@@H]1C[C@@H]1C(F)F	REAL250005020884	0	29	-1.0	-45.52	275.78	0.20	-45.32
CCCN(C(=O)CSC1=NNC(=O)[N-]1)C1=NC=CS1	REAL250005020885	0	31	-1.0	-40.03	289.57	1.86	-38.17
O=C(CSC1=NNC(=O)[N-]1)NC1=NOC(C2CCC2)=C1	REAL250005020886	0	32	-1.0	-42.43	290.65	1.95	-40.48
CCC(C)S(C)(=O)=NC(=O)CSC1=NNC(=O)[N-]1	REAL250005020887	0	33	-1.0	-58.19	300.43	-0.85	-59.04
CC1(C)CCCCC1(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005020888	0	41	-1.0	-42.63	309.88	2.19	-40.44
CCNC(=O)C1(NC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005020889	0	33	-1.0	-49.79	304.11	-2.37	-52.16
C[C@H](NC(=O)CSC1=NNC(=O)[N-]1)C1=CC=CC=C1F	REAL250005020890	0	32	-1.0	-45.48	295.90	1.78	-43.70
O=C(CSC1=NNC(=O)[N-]1)NC12CC(CO)(C1)OC2	REAL250005020891	0	32	-1.0	-50.17	288.12	-5.13	-55.30
O=C(CSC1=NNC(=O)[N-]1)NC[C@H]1CCC[C@H]1O	REAL250005020892	0	33	-1.0	-45.80	288.16	-2.61	-48.41
O=C(CSC1=NNC(=O)[N-]1)N1CC2CCC(C1)C2O	REAL250005020893	0	34	-1.0	-44.92	280.73	-0.56	-45.48
O=C(CSC1=NNC(=O)[N-]1)N[C@@H]1CCC(F)(F)[C@H]1O	REAL250005020894	0	30	-1.0	-44.84	280.55	-3.14	-47.98
O=C(CSC1=NNC(=O)[N-]1)NCC(O)CCC1CC1	REAL250005020895	0	36	-1.0	-43.57	320.38	-1.57	-45.14
CC(=O)CC1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005020896	0	37	-1.0	-46.36	313.05	2.28	-44.08
CC1(C)C=CCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005020897	0	30	-1.0	-44.10	266.50	1.49	-42.61
O=C(CSC1=NNC(=O)[N-]1)N1CC[C@H]2NC(=O)O[C@H]2C1	REAL250005020898	0	32	-1.0	-54.38	282.17	-2.73	-57.11
CC(NC(=O)CSC1=NNC(=O)[N-]1)C1=NC=CC=C1F	REAL250005020899	0	31	-1.0	-45.74	293.48	-0.05	-45.79
CC1(CNC(=O)CSC2=NNC(=O)[N-]2)CC=CCC1	REAL250005020900	0	36	-1.0	-42.52	300.30	1.62	-40.90
O=C(CSC1=NNC(=O)[N-]1)NC1CCC2CCC1O2	REAL250005020901	0	34	-1.0	-44.86	283.86	-0.85	-45.71
COC(=O)CON(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005020902	0	29	-1.0	-46.30	280.61	0.48	-45.82
C[NH+](C)[C@H]1CCCCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005020903	0	41	0.0	-63.13	319.95	3.02	-60.11
COC(=O)C1CC(C)N1C(=O)CSC1=NNC(=O)[N-]1	REAL250005020904	0	32	-1.0	-52.72	292.72	1.33	-51.39
O=C(CSC1=NNC(=O)[N-]1)NC[C@@H]1C[C@H]1C(F)F	REAL250005020905	0	29	-1.0	-44.76	278.30	0.30	-44.46
O=C(CSC1=NNC(=O)[N-]1)N1CCC2(C=CCO2)CC1	REAL250005020906	0	35	-1.0	-43.45	298.00	1.07	-42.38
O=C(CSC1=NNC(=O)[N-]1)N1CCCC2(C=CCO2)C1	REAL250005020907	0	35	-1.0	-46.91	298.45	1.01	-45.90
O=C(CSC1=NNC(=O)[N-]1)NC1=NN2C=CN=CC2=N1	REAL250005020908	0	27	-1.0	-50.28	266.85	1.27	-49.01
O=C(CSC1=NNC(=O)[N-]1)NC1=CC=CC(C2CC2)=C1	REAL250005020909	0	33	-1.0	-44.99	297.07	2.84	-42.15
O=C(CSC1=NNC(=O)[N-]1)NC12CC(C1)OC2	REAL250005020910	0	28	-1.0	-45.55	254.97	-2.44	-47.99
COCC1CC2(CCN2C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005020911	0	37	-1.0	-46.17	323.29	1.01	-45.16
CC12CC(NC(=O)CSC3=NNC(=O)[N-]3)(C1)C(C)(C)O2	REAL250005020912	0	37	-1.0	-42.50	310.68	-0.69	-43.19
COCC1=NC=C(NC(=O)CSC2=NNC(=O)[N-]2)C=N1	REAL250005020913	0	31	-1.0	-47.29	293.30	-2.33	-49.62
CC1=CC(C(=O)[N-]NC(=O)CSC2=NNC(=O)[N-]2)=NO1	REAL250005020914	0	28	-2.0	-97.47	285.44	-3.09	-100.56
CO[C@@H](C)[C@H](C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005020915	0	32	-1.0	-42.97	285.32	-1.16	-44.13
CO[C@H](C)[C@@H](C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005020916	0	32	-1.0	-42.96	284.73	-1.14	-44.10
O=C(CSC1=NNC(=O)[N-]1)NCCC1=CC=NC=C1F	REAL250005020917	0	31	-1.0	-47.05	296.09	-0.09	-47.14
O=C(CSC1=NNC(=O)[N-]1)N[C@@H]1CCCC[C@@H]1O	REAL250005020918	0	33	-1.0	-45.45	282.75	-2.34	-47.79
CC1CC(CO)N1C(=O)CSC1=NNC(=O)[N-]1	REAL250005020919	0	30	-1.0	-48.35	269.29	-2.26	-50.61
O=C(CSC1=NNC(=O)[N-]1)NCC1(N2C=CN=N2)CC1	REAL250005020920	0	32	-1.0	-47.43	300.78	-1.23	-48.66
CO[C@@H](CO)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005020921	0	30	-1.0	-47.31	277.97	-5.41	-52.72
O=C(CSC1=NNC(=O)[N-]1)NCCC1(O)CCCC1	REAL250005020922	0	36	-1.0	-44.02	306.54	-2.00	-46.02
C[C@H](O)C1=CC=C(NC(=O)CSC2=NNC(=O)[N-]2)C=C1	REAL250005020923	0	33	-1.0	-45.31	298.56	-0.98	-46.29
O=C(CSC1=NNC(=O)[N-]1)NC1=NNC2=C1CCCC2	REAL250005020924	0	33	-1.0	-49.27	293.17	0.76	-48.51
CC1=CN=C(F)C(CNC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005020925	0	31	-1.0	-46.57	295.99	-0.38	-46.95
O=C(CSC1=NNC(=O)[N-]1)NCC1(N2C=NC=N2)CC1	REAL250005020926	0	32	-1.0	-46.12	302.10	1.40	-44.72
O=C(CSC1=NNC(=O)[N-]1)NC1=CN=C2OCCC2=C1	REAL250005020927	0	30	-1.0	-46.62	278.71	-2.46	-49.08
O=C(CSC1=NNC(=O)[N-]1)N1CCC2(C1)CCCCO2	REAL250005020928	0	37	-1.0	-45.64	307.11	0.93	-44.71
CC(C)N1C=NC(CNC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005020929	0	35	-1.0	-47.05	317.44	1.40	-45.65
C[NH+](C)C1CN(C(=O)CSC2=NNC(=O)[N-]2)C(C)(C)C1	REAL250005020930	0	41	0.0	-72.76	329.78	2.66	-70.10
O=C(CSC1=NNC(=O)[N-]1)NC1CCCOC12CCC2	REAL250005020931	0	37	-1.0	-42.55	311.87	0.28	-42.27
CCC1(NC(=O)CSC2=NNC(=O)[N-]2)COC1	REAL250005020932	0	30	-1.0	-46.51	263.33	-0.75	-47.26
C[C@@H](NC(=O)CSC1=NNC(=O)[N-]1)C(F)F	REAL250005020933	0	25	-1.0	-44.82	246.92	-1.08	-45.90
CC1CCNC(=O)C1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005020934	0	36	-1.0	-47.25	305.31	-2.33	-49.58
O=C(CSC1=NNC(=O)[N-]1)N1C[C@@H]2CCC[C@@H]2C12CC2	REAL250005020935	0	37	-1.0	-44.02	305.18	3.14	-40.88
O=C(CSC1=NNC(=O)[N-]1)N[C@H](CCO)C1CC1	REAL250005020936	0	33	-1.0	-43.80	288.77	-1.78	-45.58
CC#CCC(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005020937	0	30	-1.0	-45.57	283.39	0.96	-44.61
NS(=O)(=O)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005020938	0	29	-1.0	-52.38	285.96	-8.64	-61.02
CC(C)C(O)C(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005020939	0	35	-1.0	-43.42	299.33	-1.85	-45.27
O=C(CSC1=NNC(=O)[N-]1)N1C2CCCC1C(=O)NC2	REAL250005020940	0	34	-1.0	-46.91	285.99	-0.88	-47.79
O=C(CSC1=NNC(=O)[N-]1)NC1=NN(C2CC2)C=N1	REAL250005020941	0	29	-1.0	-49.96	277.18	3.26	-46.70
O=C(CSC1=NNC(=O)[N-]1)N1CCOCCC12CCC2	REAL250005020942	0	37	-1.0	-45.82	295.25	1.06	-44.76
CNC(=O)C1(NC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005020943	0	30	-1.0	-50.12	282.86	-3.14	-53.26
CC1(C)COC1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005020944	0	33	-1.0	-44.39	291.77	-1.67	-46.06
CC1CN(C(=O)CSC2=NNC(=O)[N-]2)C2=CN=CC=C21	REAL250005020945	0	32	-1.0	-46.24	283.93	1.55	-44.69
CC(CCC(F)(F)F)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005020946	0	31	-1.0	-44.12	294.92	0.77	-43.35
CC(CC1=CCCCC1)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005020947	0	39	-1.0	-43.61	329.61	2.84	-40.77
CC1=CC(CNC(=O)CSC2=NNC(=O)[N-]2)=C(C)O1	REAL250005020948	0	32	-1.0	-43.94	297.71	0.42	-43.52
CCCN1C=CC(NC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005020949	0	32	-1.0	-45.93	292.93	1.09	-44.84
CC1(C)COCCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005020950	0	36	-1.0	-45.39	288.62	0.84	-44.55
N#CC1CC(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005020951	0	27	-1.0	-47.10	261.42	-0.38	-47.48
O=C(CSC1=NNC(=O)[N-]1)N(C1CCC1)C1COC1	REAL250005020952	0	34	-1.0	-45.67	277.36	-0.07	-45.74
CN(CC(O)C(C)(C)C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005020953	0	38	-1.0	-44.09	312.40	0.04	-44.05
O=C(CSC1=NNC(=O)[N-]1)N1C[C@@H]2C[C@H]1[C@H]1C[C@H]12	REAL250005020954	0	31	-1.0	-44.96	268.24	2.19	-42.77
O=C(CSC1=NNC(=O)[N-]1)N1CCC2(C1)CC=CCO2	REAL250005020955	0	35	-1.0	-45.51	299.40	0.80	-44.71
O=C(CSC1=NNC(=O)[N-]1)N[C@H]1C[C@H](C(F)(F)F)C1	REAL250005020956	0	29	-1.0	-43.91	279.11	0.29	-43.62
CC1(C)CC(O)CCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005020957	0	36	-1.0	-44.82	292.75	-1.20	-46.02
CCC1=NOC(CNC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005020958	0	33	-1.0	-48.16	300.76	-0.87	-49.03
CC1=C(NC(=O)CSC2=NNC(=O)[N-]2)NC(=O)C=C1	REAL250005020959	0	29	-1.0	-51.46	268.56	-0.49	-51.95
O=C(CSC1=NNC(=O)[N-]1)NC1(C2CCOC2)CC1	REAL250005020960	0	34	-1.0	-43.54	286.51	-1.00	-44.54
O=C(CSC1=NNC(=O)[N-]1)N[C@H](CO)CF	REAL250005020961	0	26	-1.0	-47.55	247.95	-4.45	-52.00
O=C(CSC1=NNC(=O)[N-]1)N[C@H]1C[C@@H](CF)C1	REAL250005020962	0	29	-1.0	-44.10	268.50	0.05	-44.05
O=C(CSC1=NNC(=O)[N-]1)N1CCOCCOCC1	REAL250005020963	0	34	-1.0	-42.94	273.66	-1.95	-44.89
O=C(CSC1=NNC(=O)[N-]1)NC1(C2CC2)CCCC1	REAL250005020964	0	36	-1.0	-44.15	300.24	1.73	-42.42
O=C(CSC1=NNC(=O)[N-]1)NCC1(N2N=CC=N2)CC1	REAL250005020965	0	32	-1.0	-46.80	301.02	-1.37	-48.17
C[C@@H](NC(=O)CSC1=NNC(=O)[N-]1)C1=COC=C1	REAL250005020966	0	29	-1.0	-44.78	273.50	-0.35	-45.13
C[C@H](NC(=O)CSC1=NNC(=O)[N-]1)C1=COC=C1	REAL250005020967	0	29	-1.0	-44.80	273.52	-0.36	-45.16
O=C(CSC1=NNC(=O)[N-]1)NC1CC2CC1CC2O	REAL250005020968	0	34	-1.0	-44.53	289.48	-1.80	-46.33
CC(NC(=O)CSC1=NNC(=O)[N-]1)C1=CN=CN1C	REAL250005020969	0	32	-1.0	-46.38	293.36	0.77	-45.61
O=C(CSC1=NNC(=O)[N-]1)N1CC=CCC2(CC2)C1	REAL250005020970	0	34	-1.0	-43.45	291.13	2.91	-40.54
CN1C=CN=C1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005020971	0	29	-1.0	-46.48	273.60	-0.83	-47.31
O=C(CSC1=NNC(=O)[N-]1)NC1CCCC(O)C1	REAL250005020972	0	33	-1.0	-43.84	282.94	-2.40	-46.24
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CC1(C)OCCCC1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005020979	0	36	-1.0	-42.77	298.66	-0.15	-42.92
CC1(C)C[C@@H](NC(=O)CSC2=NNC(=O)[N-]2)[C@H]1O	REAL250005020980	0	33	-1.0	-43.69	289.11	-2.65	-46.34
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CCC(O)CN(CC)C(=O)CSC1=NNC(=O)[N-]1	REAL250005020982	0	35	-1.0	-44.29	302.03	-0.15	-44.44
CCN(CCCCO)C(=O)CSC1=NNC(=O)[N-]1	REAL250005020983	0	35	-1.0	-45.50	306.52	-0.88	-46.38
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COC12CCC(NC(=O)CSC3=NNC(=O)[N-]3)(CC1)C2	REAL250005020985	0	37	-1.0	-43.02	310.36	-0.49	-43.51
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CCOC(=O)[C@@H](C)N(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005020993	0	34	-1.0	-44.94	302.51	1.55	-43.39
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CC(O)(CCO)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005020995	0	33	-1.0	-45.07	292.40	-6.54	-51.61
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CN(CC1=NNC=C1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005020999	0	29	-1.0	-50.68	271.95	-0.60	-51.28
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C[N@@H+]1CCC(NC(=O)CSC2=NNC(=O)[N-]2)C(C)(C)C1	REAL250005021005	0	41	0.0	-67.95	324.87	1.76	-66.19
C[N@H+]1CCC(NC(=O)CSC2=NNC(=O)[N-]2)C(C)(C)C1	REAL250005021005	1	41	0.0	-67.91	324.86	1.75	-66.16
C[C@@H](C[NH+]1CCCC1)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005021006	0	38	0.0	-66.22	316.42	1.50	-64.72
O=C(CSC1=NNC(=O)[N-]1)NC1(CO)CC2(CCC2)C1	REAL250005021007	0	37	-1.0	-44.10	314.93	-1.84	-45.94
N#CC1CCC(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021008	0	30	-1.0	-51.60	277.74	0.27	-51.33
CNC1=CC=C(CNC(=O)CSC2=NNC(=O)[N-]2)C=C1	REAL250005021009	0	34	-1.0	-43.99	308.97	-0.34	-44.33
O=C(CSC1=NNC(=O)[N-]1)N1CCC[C@@H]2OCC[C@@H]21	REAL250005021010	0	34	-1.0	-43.27	279.62	-0.01	-43.28
O=C(CSC1=NNC(=O)[N-]1)NCC1=NNN=C1	REAL250005021011	0	25	-1.0	-44.79	247.75	-4.06	-48.85
O=C(CSC1=NNC(=O)[N-]1)NCC1=CNN=N1	REAL250005021011	1	25	-1.0	-48.90	247.86	-3.99	-52.89
CC(F)C1=CC=CC(NC(=O)CSC2=NNC(=O)[N-]2)=C1	REAL250005021012	0	32	-1.0	-44.67	295.71	2.18	-42.49
O=C(CSC1=NNC(=O)[N-]1)N1CCOCC1CO	REAL250005021013	0	31	-1.0	-42.42	267.96	-4.03	-46.45
[N-]=[N+]=NCCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021014	0	27	-1.0	-44.11	265.67	-4.75	-48.86
[N-]=[N+]=NCCCCCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021015	0	36	-1.0	-44.93	330.17	-2.41	-47.34
[N-]=[N+]=NCCCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021016	0	30	-1.0	-45.36	287.17	-3.97	-49.33
[N-]=[N+]=NCCCCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021017	0	33	-1.0	-44.69	308.67	-3.19	-47.88
[N-]=[N+]=NCCOCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021018	0	31	-1.0	-46.73	299.55	-5.42	-52.15
C[C@@H](CN=[N+]=[N-])NC(=O)CSC1=NNC(=O)[N-]1	REAL250005021019	0	27	-1.0	-45.64	264.43	-4.58	-50.22
C[C@@H](CNC(=O)CSC1=NNC(=O)[N-]1)N=[N+]=[N-]	REAL250005021020	0	27	-1.0	-43.52	264.14	-4.60	-48.12
C[C@H](CNC(=O)CSC1=NNC(=O)[N-]1)N=[N+]=[N-]	REAL250005021021	0	27	-1.0	-43.52	264.14	-4.60	-48.12
CC(C)(CN=[N+]=[N-])CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021022	0	33	-1.0	-43.15	299.18	-3.09	-46.24
C[C@H](CN=[N+]=[N-])NC(=O)CSC1=NNC(=O)[N-]1	REAL250005021023	0	27	-1.0	-44.89	264.43	-4.58	-49.47
[N-]=[N+]=N[C@H]1CC[C@@H](NC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005021024	0	34	-1.0	-44.61	301.28	-2.48	-47.09
[N-]=[N+]=N[C@H]1C[C@H](NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021025	0	28	-1.0	-46.15	271.03	-4.09	-50.24
O=C(CSC1=NNC(=O)[N-]1)N1CC2CC(F)(C2)C1	REAL250005021026	0	30	-1.0	-44.24	265.06	2.01	-42.23
O=C(CSC1=NNC(=O)[N-]1)N1C[C@H]2C[C@@H]1CO2	REAL250005021027	0	28	-1.0	-44.80	253.44	-0.83	-45.63
O=C(CSC1=NNC(=O)[N-]1)NC1(CO)CCCC2CC21	REAL250005021028	0	37	-1.0	-43.88	304.09	-1.18	-45.06
CC(C)(O)C1CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021029	0	36	-1.0	-45.78	304.01	-0.87	-46.65
CC(C)CN1C=CC(NC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005021030	0	35	-1.0	-45.52	308.29	1.91	-43.61
CC(=O)NCC1CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021031	0	36	-1.0	-48.87	319.42	-0.77	-49.64
O=C(CSC1=NNC(=O)[N-]1)N1C[C@H]2OCCO[C@H]2C1	REAL250005021032	0	32	-1.0	-46.15	278.24	-1.38	-47.53
O=C(CSC1=NNC(=O)[N-]1)NC1=CC=CC(CCF)=C1	REAL250005021033	0	32	-1.0	-44.45	297.63	2.30	-42.15
CC(C)(C)N1C=CC(NC(=O)CSC2=NNC(=O)[N-]2)=N1	REAL250005021034	0	35	-1.0	-45.79	309.85	1.46	-44.33
CC(=O)NC1CC(CNC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021035	0	36	-1.0	-50.02	322.46	-1.73	-51.75
CC(=O)NCC1CC(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021036	0	36	-1.0	-49.29	322.46	-1.73	-51.02
CC(=O)NC(C)C(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005021037	0	35	-1.0	-47.42	313.12	-1.76	-49.18
CC(=O)NC(C)C(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005021038	0	35	-1.0	-47.42	313.12	-1.76	-49.18
C=CC(=O)NC(C)C(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005021039	0	36	-1.0	-47.29	325.25	-1.20	-48.49
CC(=O)NCC(C)N(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005021040	0	35	-1.0	-45.23	307.96	-0.77	-46.00
CC(=O)N(C)C(C)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021041	0	35	-1.0	-46.86	307.98	-0.78	-47.64
C=CC(=O)N(C)C(C)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021042	0	36	-1.0	-46.78	319.29	-0.28	-47.06
CC(=O)NC(C)C1CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021043	0	36	-1.0	-49.75	322.76	-0.93	-50.68
CC(=O)N1CC(C(C)NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021044	0	36	-1.0	-49.37	321.56	-0.98	-50.35
CC(=O)N[C@H]1C[C@H](CNC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021045	0	36	-1.0	-49.97	322.10	-1.72	-51.69
CC(=O)NC[C@H]1C[C@H](NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021046	0	36	-1.0	-49.28	322.09	-1.72	-51.00
CC(=O)N(C)CC(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005021047	0	35	-1.0	-47.33	305.71	-0.41	-47.74
CC(=O)NC(C)CN(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005021048	0	35	-1.0	-53.57	307.84	-0.50	-54.07
C=CC(=O)NC(C)CN(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005021049	0	36	-1.0	-53.34	319.98	0.05	-53.29
CC(=O)N1CCC(NC(=O)CSC2=NNC(=O)[N-]2)C1C	REAL250005021050	0	36	-1.0	-47.51	315.18	-0.70	-48.21
CC(=O)NC1CCN(C(=O)CSC2=NNC(=O)[N-]2)C1C	REAL250005021051	0	36	-1.0	-47.08	315.19	-0.70	-47.78
CC(=O)N1CC(NC(=O)CSC2=NNC(=O)[N-]2)CC1C	REAL250005021052	0	36	-1.0	-47.41	315.31	-0.72	-48.13
CC(=O)NC1CC(C)N(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021053	0	36	-1.0	-51.41	315.63	-0.71	-52.12
CC(=O)N(C)C1CC(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021054	0	36	-1.0	-50.17	313.07	-0.75	-50.92
CC(=O)NC1CC(N(C)C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021055	0	36	-1.0	-47.85	313.56	-0.68	-48.53
CC(=O)N[C@@H]1CN(C(=O)CSC2=NNC(=O)[N-]2)C[C@H]1C	REAL250005021056	0	36	-1.0	-50.54	317.83	-0.83	-51.37
CC(=O)N1C[C@@H](C)[C@H](NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021057	0	36	-1.0	-47.23	316.18	-0.90	-48.13
CC(=O)N1C[C@@H](C)[C@H](NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021058	0	36	-1.0	-47.23	316.18	-0.90	-48.13
CC(=O)N[C@@H]1CN(C(=O)CSC2=NNC(=O)[N-]2)C[C@H]1C	REAL250005021059	0	36	-1.0	-50.54	317.83	-0.83	-51.37
CC(=O)NC[C@H]1C[C@@H](NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021060	0	36	-1.0	-49.40	322.23	-1.76	-51.16
CC(=O)N[C@H]1C[C@@H](CNC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021061	0	36	-1.0	-49.34	322.53	-1.77	-51.11
CC(=O)NC[C@H]1C[C@H](NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021062	0	36	-1.0	-49.28	322.09	-1.72	-51.00
CC(=O)N[C@H]1C[C@H](CNC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021063	0	36	-1.0	-49.97	322.10	-1.72	-51.69
CC(=O)NCC1CC(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021064	0	36	-1.0	-49.29	322.46	-1.73	-51.02
CC(=O)NC1CC(CNC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021065	0	36	-1.0	-50.02	322.46	-1.73	-51.75
CCC(=O)N1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005021066	0	36	-1.0	-47.91	307.38	0.73	-47.18
CC(=O)N1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005021067	0	33	-1.0	-47.86	286.14	-0.10	-47.96
CCC(=O)N1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005021068	0	36	-1.0	-47.91	307.38	0.73	-47.18
CC(=O)N1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005021069	0	33	-1.0	-47.86	286.14	-0.10	-47.96
C=CC(=O)N1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005021070	0	34	-1.0	-47.92	298.14	0.41	-47.51
CCC(=O)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021071	0	32	-1.0	-47.98	295.14	-3.01	-50.99
CC(=O)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021072	0	29	-1.0	-48.22	274.54	-3.81	-52.03
O=C(CSC1=NNC(=O)[N-]1)NCCNC(=O)C1CC1	REAL250005021073	0	33	-1.0	-47.80	305.65	-2.24	-50.04
O=C(CSC1=NNC(=O)[N-]1)NCCNC(=O)C1CCC1	REAL250005021074	0	36	-1.0	-47.54	321.87	-1.73	-49.27
O=C(CSC1=NNC(=O)[N-]1)NCCNC(=O)CC1CC1	REAL250005021075	0	36	-1.0	-48.07	326.08	-1.47	-49.54
COCC(=O)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021076	0	33	-1.0	-50.96	307.86	-3.64	-54.60
CCCC(=O)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021077	0	35	-1.0	-47.79	316.63	-2.24	-50.03
CC1CC1C(=O)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021078	0	36	-1.0	-47.64	327.03	-1.57	-49.21
CC(C)=CC(=O)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021079	0	36	-1.0	-47.11	324.61	-1.69	-48.80
CC(C)C(=O)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021080	0	35	-1.0	-47.56	314.69	-2.33	-49.89
C=CCCC(=O)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021081	0	36	-1.0	-47.67	329.45	-1.68	-49.35
CC=C(C)C(=O)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021082	0	36	-1.0	-47.94	323.45	-1.73	-49.67
CC1(C(=O)NCCNC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005021083	0	36	-1.0	-47.57	323.41	-1.64	-49.21
C[C@@H]1C[C@H]1C(=O)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021084	0	36	-1.0	-47.67	327.03	-1.57	-49.24
C[C@H]1C[C@@H]1C(=O)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021085	0	36	-1.0	-47.64	327.03	-1.57	-49.21
NC(=O)C(=O)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021086	0	30	-1.0	-47.66	290.48	-7.68	-55.34
C=CCC(=O)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021087	0	33	-1.0	-48.11	308.05	-2.46	-50.57
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O=C(CO)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021089	0	30	-1.0	-52.56	285.60	-5.93	-58.49
CC(O)C(=O)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021090	0	33	-1.0	-48.71	305.93	-5.15	-53.86
O=C(CCF)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021091	0	32	-1.0	-47.46	301.73	-2.87	-50.33
C#CCCC(=O)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021092	0	34	-1.0	-48.03	322.42	-1.72	-49.75
CC1=CC1C(=O)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021093	0	34	-1.0	-48.38	320.67	-1.53	-49.91
C[C@@H](O)C(=O)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021094	0	33	-1.0	-48.70	305.93	-5.15	-53.85
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C[C@H](O)C(=O)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021096	0	33	-1.0	-48.72	305.93	-5.14	-53.86
C=C1CC1C(=O)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021097	0	34	-1.0	-47.82	319.22	-1.67	-49.49
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COCC(=O)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021099	0	33	-1.0	-50.96	307.86	-3.64	-54.60
CCCC(=O)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021100	0	35	-1.0	-47.79	316.63	-2.24	-50.03
CC1CC1C(=O)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021101	0	36	-1.0	-47.64	327.03	-1.57	-49.21
CC(C)=CC(=O)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021102	0	36	-1.0	-47.11	324.61	-1.69	-48.80
CC(C)C(=O)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021103	0	35	-1.0	-47.56	314.69	-2.33	-49.89
C=CCCC(=O)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021104	0	36	-1.0	-47.67	329.45	-1.68	-49.35
CC(C#N)C(=O)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021105	0	33	-1.0	-54.55	314.11	-2.71	-57.26
CC=C(C)C(=O)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021106	0	36	-1.0	-47.94	323.45	-1.73	-49.67
CCC(=O)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021107	0	32	-1.0	-47.98	295.14	-3.01	-50.99
CC(=O)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021108	0	29	-1.0	-48.22	274.54	-3.81	-52.03
O=C(CSC1=NNC(=O)[N-]1)NCCNC(=O)C1CC1	REAL250005021109	0	33	-1.0	-47.80	305.65	-2.24	-50.04
O=C(CSC1=NNC(=O)[N-]1)NCCNC(=O)C1CCC1	REAL250005021110	0	36	-1.0	-47.54	321.87	-1.73	-49.27
NC(=O)C(=O)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021111	0	30	-1.0	-47.66	290.48	-7.68	-55.34
CC1(C(=O)NCCNC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005021112	0	36	-1.0	-47.57	323.41	-1.64	-49.21
C[C@@H]1C[C@H]1C(=O)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021113	0	36	-1.0	-47.67	327.03	-1.57	-49.24
C[C@H]1C[C@@H]1C(=O)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021114	0	36	-1.0	-47.64	327.03	-1.57	-49.21
O=C(CO)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021115	0	30	-1.0	-52.56	285.60	-5.93	-58.49
CCC=CC(=O)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021116	0	36	-1.0	-47.71	329.80	-1.64	-49.35
C#CCCC(=O)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021117	0	34	-1.0	-48.03	322.42	-1.72	-49.75
CC(O)C(=O)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021118	0	33	-1.0	-48.71	305.93	-5.15	-53.86
CC(=O)C(=O)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021119	0	31	-1.0	-46.51	296.88	-3.88	-50.39
O=C(CSC1=NNC(=O)[N-]1)NCCNC(=O)C1=CCC1	REAL250005021120	0	34	-1.0	-48.46	316.14	-1.66	-50.12
CC=CC(=O)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021121	0	33	-1.0	-47.97	308.71	-2.40	-50.37
C[C@H](O)C(=O)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021122	0	33	-1.0	-48.72	305.93	-5.14	-53.86
C[C@@H]1C[C@H]1C(=O)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021123	0	36	-1.0	-47.67	327.03	-1.57	-49.24
C=C(C)CC(=O)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021124	0	36	-1.0	-47.87	329.66	-1.81	-49.68
C=CCC(=O)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021125	0	33	-1.0	-48.11	308.05	-2.46	-50.57
N#CCC(=O)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021126	0	30	-1.0	-56.62	294.60	-3.34	-59.96
O=C(CCF)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021127	0	32	-1.0	-47.46	301.73	-2.87	-50.33
C[C@@H](O)C(=O)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021128	0	33	-1.0	-48.70	305.93	-5.15	-53.85
C=C1CC1C(=O)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021129	0	34	-1.0	-47.82	319.22	-1.67	-49.49
CC1=CC1C(=O)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021130	0	34	-1.0	-48.38	320.67	-1.53	-49.91
C=CC(=O)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021131	0	30	-1.0	-48.19	286.99	-3.28	-51.47
C=C(C)CC(=O)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021132	0	36	-1.0	-47.87	329.66	-1.81	-49.68
CC=CC(=O)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021133	0	33	-1.0	-47.97	308.71	-2.40	-50.37
C[C@@H]1C[C@H]1C(=O)NCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021134	0	36	-1.0	-47.67	327.03	-1.57	-49.24
CCC(=O)NCCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021135	0	35	-1.0	-50.80	316.63	-2.23	-53.03
CC(=O)NCCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021136	0	32	-1.0	-51.03	296.04	-3.04	-54.07
O=C(CSC1=NNC(=O)[N-]1)NCCCNC(=O)C1CC1	REAL250005021137	0	36	-1.0	-50.54	327.15	-1.46	-52.00
C=CCC(=O)NCCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021138	0	36	-1.0	-50.88	329.55	-1.69	-52.57
O=C(CO)NCCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021139	0	33	-1.0	-55.64	307.10	-5.15	-60.79
CCC(=O)NCCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021140	0	35	-1.0	-50.80	316.63	-2.23	-53.03
CC(=O)NCCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021141	0	32	-1.0	-51.03	296.04	-3.04	-54.07
O=C(CSC1=NNC(=O)[N-]1)NCCCNC(=O)C1CC1	REAL250005021142	0	36	-1.0	-50.54	327.15	-1.46	-52.00
O=C(CO)NCCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021143	0	33	-1.0	-55.64	307.10	-5.15	-60.79
CC=CC(=O)NCCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021144	0	36	-1.0	-50.68	330.21	-1.62	-52.30
C=CCC(=O)NCCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021145	0	36	-1.0	-50.88	329.55	-1.69	-52.57
N#CCC(=O)NCCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021146	0	33	-1.0	-59.91	316.10	-2.56	-62.47
C=CC(=O)NCCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021147	0	33	-1.0	-50.88	308.48	-2.51	-53.39
CC=CC(=O)NCCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021148	0	36	-1.0	-50.68	330.21	-1.62	-52.30
CCC(=O)N1CC[C@@H](NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021149	0	36	-1.0	-47.81	317.29	-0.60	-48.41
CC(=O)N1CC[C@@H](NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021150	0	33	-1.0	-53.50	296.49	-1.47	-54.97
CCC(=O)N[C@@H]1CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021151	0	36	-1.0	-51.95	318.40	-0.54	-52.49
CC(=O)N[C@@H]1CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021152	0	33	-1.0	-51.01	297.35	-1.40	-52.41
C=CC(=O)N[C@@H]1CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021153	0	34	-1.0	-52.02	310.24	-0.82	-52.84
CC(=O)N1CCC(N(C)C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021154	0	36	-1.0	-50.86	310.97	0.34	-50.52
CC(=O)N(C)C1CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021155	0	36	-1.0	-50.57	310.23	0.32	-50.25
CC(=O)N1CCCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005021156	0	36	-1.0	-49.10	304.94	1.28	-47.82
CC(=O)N1CCCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005021157	0	36	-1.0	-49.10	304.94	1.28	-47.82
CC(=O)N1CCC(NC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005021158	0	36	-1.0	-47.42	310.65	-0.70	-48.12
CC(=O)NC1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005021159	0	36	-1.0	-47.75	311.69	-0.63	-48.38
CC(=O)N1CCCC(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021160	0	36	-1.0	-55.93	309.94	-0.72	-56.65
CC(=O)NC1CCCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021161	0	36	-1.0	-54.70	311.70	-0.63	-55.33
CC(=O)NC1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005021162	0	36	-1.0	-47.75	311.69	-0.63	-48.38
CC(=O)N1CCC(NC(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005021163	0	36	-1.0	-47.42	310.65	-0.70	-48.12
CC(=O)NCCCN(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005021164	0	35	-1.0	-49.71	314.14	-0.89	-50.60
CC(=O)N(C)CCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021165	0	35	-1.0	-50.32	312.83	-0.97	-51.29
C=CC(=O)N(C)CCCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021166	0	36	-1.0	-50.46	325.48	-0.42	-50.88
CC(=O)NC1CCCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021167	0	36	-1.0	-54.70	311.70	-0.63	-55.33
CC(=O)N1CCCC(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021168	0	36	-1.0	-55.93	309.94	-0.72	-56.65
CCC(=O)NC1CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021169	0	36	-1.0	-52.30	318.56	-0.57	-52.87
CC(=O)NC1CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021170	0	33	-1.0	-52.43	297.96	-1.38	-53.81
CCC(=O)N1CCC(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021171	0	36	-1.0	-48.49	318.41	-0.57	-49.06
CC(=O)N1CCC(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021172	0	33	-1.0	-53.40	297.27	-1.38	-54.78
C=CC(=O)N1CCC(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021173	0	34	-1.0	-53.32	308.48	-0.90	-54.22
CC(=O)NCC(NC(=O)CSC1=NNC(=O)[N-]1)C1CC1	REAL250005021174	0	36	-1.0	-45.91	319.32	-1.28	-47.19
CC(=O)NC(CNC(=O)CSC1=NNC(=O)[N-]1)C1CC1	REAL250005021175	0	36	-1.0	-45.95	319.33	-1.27	-47.22
CCC(=O)N1CC[C@H](NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021176	0	36	-1.0	-48.04	317.21	-0.60	-48.64
CC(=O)N1CC[C@H](NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021177	0	33	-1.0	-53.00	295.51	-1.44	-54.44
CCC(=O)N[C@H]1CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021178	0	36	-1.0	-50.45	317.48	-0.56	-51.01
CC(=O)N[C@H]1CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021179	0	33	-1.0	-52.54	298.22	-1.38	-53.92
C=CC(=O)N[C@H]1CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021180	0	34	-1.0	-50.59	309.31	-0.83	-51.42
CCC(=O)N[C@H]1C[C@H](NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021181	0	36	-1.0	-48.66	321.36	-1.54	-50.20
CC(=O)N[C@H]1C[C@H](NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021182	0	33	-1.0	-50.40	300.76	-2.35	-52.75
CCC(=O)N[C@H]1C[C@H](NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021183	0	36	-1.0	-48.66	321.36	-1.54	-50.20
CC(=O)N[C@H]1C[C@H](NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021184	0	33	-1.0	-50.40	300.76	-2.35	-52.75
C=CC(=O)N[C@H]1C[C@H](NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021185	0	34	-1.0	-50.42	313.23	-1.83	-52.25
CCC(=O)N[C@H]1C[C@@H](NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021186	0	36	-1.0	-50.67	321.49	-1.59	-52.26
CC(=O)N[C@H]1C[C@@H](NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021187	0	33	-1.0	-46.71	298.11	-1.66	-48.37
CCC(=O)N[C@H]1C[C@@H](NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021188	0	36	-1.0	-50.67	321.49	-1.59	-52.26
CC(=O)N[C@H]1C[C@@H](NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021189	0	33	-1.0	-46.71	298.11	-1.66	-48.37
C=CC(=O)N[C@H]1C[C@@H](NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021190	0	34	-1.0	-50.73	313.34	-1.86	-52.59
CC(=O)N[C@@H]1[C@H]2CN(C(=O)CSC3=NNC(=O)[N-]3)C[C@H]21	REAL250005021191	0	34	-1.0	-48.80	307.87	-0.61	-49.41
CC(=O)N1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)CSC1=NNC(=O)[N-]1	REAL250005021192	0	34	-1.0	-48.76	306.28	-0.74	-49.50
CCC(=O)NCC(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005021193	0	35	-1.0	-46.04	314.95	-1.91	-47.95
CC(=O)NCC(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005021194	0	32	-1.0	-46.37	294.66	-2.73	-49.10
CC(CNC(=O)C1CC1)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005021195	0	36	-1.0	-45.75	325.46	-1.15	-46.90
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CC(CNC(=O)CO)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005021197	0	33	-1.0	-50.16	305.41	-4.84	-55.00
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CCC(=O)N1CCC(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021207	0	36	-1.0	-48.49	318.41	-0.57	-49.06
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CCC(=O)NC1CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021209	0	36	-1.0	-52.30	318.56	-0.57	-52.87
CC(=O)NC1CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021210	0	33	-1.0	-52.43	297.96	-1.38	-53.81
C=CC(=O)NC1CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021211	0	34	-1.0	-50.94	309.44	-0.85	-51.79
CC(=O)N1CCC(CNC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021212	0	36	-1.0	-51.14	319.42	-0.78	-51.92
CC(=O)NCC1CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021213	0	36	-1.0	-48.87	319.42	-0.77	-49.64
CC(=O)NCCC(C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005021214	0	35	-1.0	-53.09	315.80	-2.05	-55.14
CC(=O)NC(C)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021215	0	35	-1.0	-50.21	315.80	-2.05	-52.26
C=CC(=O)NC(C)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021216	0	36	-1.0	-50.30	328.24	-1.51	-51.81
CCC(=O)NCCN(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005021217	0	35	-1.0	-51.62	313.23	-0.84	-52.46
CC(=O)NCCN(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005021218	0	32	-1.0	-51.79	292.64	-1.65	-53.44
CN(CCNC(=O)C1CC1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005021219	0	36	-1.0	-51.40	323.74	-0.07	-51.47
C=CCC(=O)NCCN(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005021220	0	36	-1.0	-51.81	326.14	-0.30	-52.11
CN(CCNC(=O)CO)C(=O)CSC1=NNC(=O)[N-]1	REAL250005021221	0	33	-1.0	-56.49	303.70	-3.76	-60.25
CCC(=O)N(C)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021222	0	35	-1.0	-50.74	313.23	-0.88	-51.62
CC(=O)N(C)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021223	0	32	-1.0	-51.15	292.65	-1.68	-52.83
CN(CCNC(=O)CSC1=NNC(=O)[N-]1)C(=O)C1CC1	REAL250005021224	0	36	-1.0	-50.85	323.40	-0.17	-51.02
CN(CCNC(=O)CSC1=NNC(=O)[N-]1)C(=O)CO	REAL250005021225	0	33	-1.0	-55.73	303.70	-3.77	-59.50
CC=CC(=O)N(C)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021226	0	36	-1.0	-51.12	325.71	-0.30	-51.42
C=CCC(=O)N(C)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021227	0	36	-1.0	-50.84	326.14	-0.34	-51.18
CN(CCNC(=O)CSC1=NNC(=O)[N-]1)C(=O)CC#N	REAL250005021228	0	33	-1.0	-59.53	312.69	-1.20	-60.73
C=CC(=O)N(C)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021229	0	33	-1.0	-51.15	303.99	-1.18	-52.33
CC=CC(=O)NCCN(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005021230	0	36	-1.0	-51.65	326.80	-0.23	-51.88
CCN(CCNC(C)=O)C(=O)CSC1=NNC(=O)[N-]1	REAL250005021231	0	35	-1.0	-51.50	312.89	-0.74	-52.24
CCN(CCNC(=O)CSC1=NNC(=O)[N-]1)C(C)=O	REAL250005021232	0	35	-1.0	-51.04	309.22	-0.89	-51.93
C=CC(=O)N(CC)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021233	0	36	-1.0	-51.02	322.04	-0.30	-51.32
CC(=O)NCC1CCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005021234	0	36	-1.0	-54.11	315.75	-0.69	-54.80
CC(=O)N1CCCC1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021235	0	36	-1.0	-52.64	315.24	-0.67	-53.31
CC(=O)NCC1CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021236	0	36	-1.0	-48.87	319.42	-0.77	-49.64
CC(=O)N1CCC(CNC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021237	0	36	-1.0	-51.14	319.42	-0.78	-51.92
CC(=O)NCCN(C(=O)CSC1=NNC(=O)[N-]1)C1CC1	REAL250005021238	0	36	-1.0	-50.72	318.32	-0.30	-51.02
CC(=O)N(CCNC(=O)CSC1=NNC(=O)[N-]1)C1CC1	REAL250005021239	0	36	-1.0	-49.40	315.74	-0.20	-49.60
CCC(=O)N(C)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021240	0	35	-1.0	-50.74	313.23	-0.88	-51.62
CC(=O)N(C)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021241	0	32	-1.0	-51.15	292.65	-1.68	-52.83
CN(CCNC(=O)CSC1=NNC(=O)[N-]1)C(=O)C1CC1	REAL250005021242	0	36	-1.0	-50.85	323.40	-0.17	-51.02
C=CCC(=O)N(C)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021243	0	36	-1.0	-50.84	326.14	-0.34	-51.18
CN(CCNC(=O)CSC1=NNC(=O)[N-]1)C(=O)CO	REAL250005021244	0	33	-1.0	-55.73	303.70	-3.77	-59.50
CCC(=O)NCCN(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005021245	0	35	-1.0	-51.62	313.23	-0.84	-52.46
CC(=O)NCCN(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005021246	0	32	-1.0	-51.79	292.64	-1.65	-53.44
CN(CCNC(=O)C1CC1)C(=O)CSC1=NNC(=O)[N-]1	REAL250005021247	0	36	-1.0	-51.40	323.74	-0.07	-51.47
CN(CCNC(=O)CO)C(=O)CSC1=NNC(=O)[N-]1	REAL250005021248	0	33	-1.0	-56.49	303.70	-3.76	-60.25
CC=CC(=O)NCCN(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005021249	0	36	-1.0	-51.65	326.80	-0.23	-51.88
C=CCC(=O)NCCN(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005021250	0	36	-1.0	-51.81	326.14	-0.30	-52.11
CN(CCNC(=O)CC#N)C(=O)CSC1=NNC(=O)[N-]1	REAL250005021251	0	33	-1.0	-60.34	312.69	-1.17	-61.51
C=CC(=O)NCCN(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005021252	0	33	-1.0	-51.79	305.08	-1.12	-52.91
CC=CC(=O)N(C)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021253	0	36	-1.0	-51.12	325.71	-0.30	-51.42
CC(=O)N1CCC[C@H](NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021254	0	36	-1.0	-55.46	309.96	-0.71	-56.17
CC(=O)N[C@H]1CCCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021255	0	36	-1.0	-54.63	311.64	-0.63	-55.26
CC(=O)N[C@@H]1CCCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021256	0	36	-1.0	-54.63	311.41	-0.60	-55.23
CC(=O)N1CCC[C@@H](NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021257	0	36	-1.0	-55.73	310.64	-0.68	-56.41
CC(=O)N[C@H]1CCCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021258	0	36	-1.0	-54.63	311.64	-0.63	-55.26
CC(=O)N1CCC[C@H](NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021259	0	36	-1.0	-55.46	309.96	-0.71	-56.17
CCC(=O)NC1CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021260	0	33	-1.0	-50.08	302.41	-1.31	-51.39
CC(=O)NC1CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021261	0	30	-1.0	-47.24	281.88	-2.13	-49.37
O=C(CSC1=NNC(=O)[N-]1)N1CC(NC(=O)C2CC2)C1	REAL250005021262	0	34	-1.0	-46.67	313.01	-0.62	-47.29
CCCC(=O)NC1CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021263	0	36	-1.0	-49.87	323.91	-0.55	-50.42
CC(C)C(=O)NC1CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021264	0	36	-1.0	-46.62	322.02	-0.66	-47.28
C=CCC(=O)NC1CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021265	0	34	-1.0	-50.21	315.32	-0.77	-50.98
O=C(CO)NC1CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021266	0	31	-1.0	-54.90	292.88	-4.24	-59.14
CCCC(=O)N1CC(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021267	0	36	-1.0	-47.99	323.92	-0.56	-48.55
CC(C)C(=O)N1CC(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021268	0	36	-1.0	-47.98	319.35	-0.90	-48.88
CCC(=O)N1CC(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021269	0	33	-1.0	-48.23	302.42	-1.33	-49.56
CC(=O)N1CC(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021270	0	30	-1.0	-48.73	280.95	-2.28	-51.01
O=C(CSC1=NNC(=O)[N-]1)NC1CN(C(=O)C2CC2)C1	REAL250005021271	0	34	-1.0	-48.49	312.99	-0.63	-49.12
O=C(CSC1=NNC(=O)[N-]1)NC1CN(C(=O)CO)C1	REAL250005021272	0	31	-1.0	-52.99	292.94	-4.28	-57.27
CC(=O)C(=O)N1CC(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021273	0	32	-1.0	-46.56	302.53	-2.28	-48.84
CC=CC(=O)N1CC(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021274	0	34	-1.0	-47.39	315.80	-0.74	-48.13
C=CCC(=O)N1CC(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021275	0	34	-1.0	-48.34	315.33	-0.79	-49.13
N#CCC(=O)N1CC(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021276	0	31	-1.0	-56.00	301.93	-1.71	-57.71
C=CC(=O)N1CC(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021277	0	31	-1.0	-47.57	294.07	-1.62	-49.19
CC=CC(=O)NC1CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021278	0	34	-1.0	-49.75	315.99	-0.70	-50.45
CCC(=O)NCC1CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021279	0	36	-1.0	-49.89	323.76	-0.78	-50.67
CC(=O)NCC1CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021280	0	33	-1.0	-50.11	303.16	-1.59	-51.70
CCC(=O)N1CC(CNC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021281	0	36	-1.0	-50.03	323.77	-0.70	-50.73
CC(=O)N1CC(CNC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021282	0	33	-1.0	-50.18	302.20	-1.57	-51.75
C=CC(=O)N1CC(CNC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021283	0	34	-1.0	-50.40	315.40	-0.99	-51.39
CC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)CSC1=NNC(=O)[N-]1	REAL250005021284	0	34	-1.0	-47.67	301.18	0.57	-47.10
CC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)CSC1=NNC(=O)[N-]1	REAL250005021285	0	34	-1.0	-47.67	301.18	0.57	-47.10
CCC(=O)N[C@H]1CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021286	0	36	-1.0	-50.45	317.48	-0.56	-51.01
CC(=O)N[C@H]1CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021287	0	33	-1.0	-52.54	298.22	-1.38	-53.92
CCC(=O)N1CC[C@H](NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021288	0	36	-1.0	-48.04	317.21	-0.60	-48.64
CC(=O)N1CC[C@H](NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021289	0	33	-1.0	-53.00	295.51	-1.44	-54.44
C=CC(=O)N1CC[C@H](NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021290	0	34	-1.0	-52.86	308.41	-0.89	-53.75
CCC(=O)N[C@@H]1CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021291	0	36	-1.0	-51.95	318.40	-0.54	-52.49
CC(=O)N[C@@H]1CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021292	0	33	-1.0	-51.01	297.35	-1.40	-52.41
CCC(=O)N1CC[C@@H](NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021293	0	36	-1.0	-47.81	317.29	-0.60	-48.41
CC(=O)N1CC[C@@H](NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021294	0	33	-1.0	-53.50	296.49	-1.47	-54.97
C=CC(=O)N1CC[C@@H](NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021295	0	34	-1.0	-53.65	309.57	-0.89	-54.54
CC(=O)N(C)C1CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021296	0	36	-1.0	-50.57	310.23	0.32	-50.25
CC(=O)N1CCC(N(C)C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021297	0	36	-1.0	-50.86	310.97	0.34	-50.52
CCC(CNC(C)=O)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005021298	0	35	-1.0	-46.17	308.50	-2.12	-48.29
CCC(CNC(=O)CSC1=NNC(=O)[N-]1)NC(C)=O	REAL250005021299	0	35	-1.0	-46.16	308.20	-2.09	-48.25
C=CC(=O)NC(CC)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021300	0	36	-1.0	-45.95	320.63	-1.55	-47.50
CC(=O)N1CCC[C@@H]1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021301	0	36	-1.0	-52.37	315.73	-0.71	-53.08
CC(=O)NC[C@H]1CCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005021302	0	36	-1.0	-53.34	315.46	-0.67	-54.01
CC(=O)NCC(C)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021303	0	35	-1.0	-50.48	313.27	-2.22	-52.70
CC(=O)NCC(C)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021304	0	35	-1.0	-50.48	313.27	-2.22	-52.70
C=CC(=O)NCC(C)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021305	0	36	-1.0	-50.27	325.40	-1.68	-51.95
CC(=O)N(C)C(C)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021306	0	35	-1.0	-46.86	307.98	-0.78	-47.64
CC(=O)NCC(C)N(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005021307	0	35	-1.0	-45.23	307.96	-0.77	-46.00
C=CC(=O)NCC(C)N(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005021308	0	36	-1.0	-45.34	320.12	-0.24	-45.58
CC(=O)N(C)CCN(C)C(=O)CSC1=NNC(=O)[N-]1	REAL250005021309	0	35	-1.0	-56.88	310.75	0.48	-56.40
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CC(=O)NC[C@H](C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005021340	0	32	-1.0	-46.37	294.66	-2.73	-49.10
C[C@@H](CNC(=O)C1CC1)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005021341	0	36	-1.0	-45.74	325.46	-1.14	-46.88
C[C@@H](CNC(=O)CO)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005021342	0	33	-1.0	-50.15	305.41	-4.84	-54.99
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C[C@@H](CNC(=O)CC#N)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005021345	0	33	-1.0	-53.87	314.41	-2.25	-56.12
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CC(=O)N[C@@H]1CCCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021373	0	36	-1.0	-54.63	311.41	-0.60	-55.23
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CC(=O)NC1CN(C(=O)CSC2=NNC(=O)[N-]2)CC1C	REAL250005021375	0	36	-1.0	-50.69	318.10	-0.84	-51.53
CC(=O)NCC[C@H](C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005021376	0	35	-1.0	-53.18	316.10	-2.06	-55.24
CC(=O)N[C@@H](C)CCNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021377	0	35	-1.0	-50.32	316.08	-2.05	-52.37
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CC(=O)N[C@@H]1CCC[C@H]1NC(=O)CSC1=NNC(=O)[N-]1	REAL250005021382	0	36	-1.0	-46.10	318.60	-1.72	-47.82
CC(=O)N1C[C@@H]2C[C@]2(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021383	0	34	-1.0	-55.19	303.60	-1.02	-56.21
CC(=O)N[C@]12C[C@H]1CN(C(=O)CSC1=NNC(=O)[N-]1)C2	REAL250005021384	0	34	-1.0	-51.22	305.41	-0.91	-52.13
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CC(=O)NC[C@@H](C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005021386	0	32	-1.0	-46.36	294.66	-2.73	-49.09
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CC(=O)N[C@H](C)CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021391	0	32	-1.0	-46.88	294.64	-2.73	-49.61
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CC=CC(=O)NC[C@@H](C)NC(=O)CSC1=NNC(=O)[N-]1	REAL250005021398	0	36	-1.0	-45.99	328.52	-1.31	-47.30
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CC(=O)N1CC(N(C)C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021400	0	33	-1.0	-50.35	293.58	-0.63	-50.98
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CC(=O)N1CCCN(C(=O)CSC2=NNC(=O)[N-]2)CC1	REAL250005021405	0	36	-1.0	-49.10	304.94	1.28	-47.82
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CC(=O)NC1(C)CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021407	0	33	-1.0	-46.82	298.40	-1.79	-48.61
CCC(=O)N1CC(C)(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021408	0	36	-1.0	-46.25	318.71	-0.98	-47.23
CC(=O)N1CC(C)(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021409	0	33	-1.0	-46.57	297.50	-1.78	-48.35
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CC(=O)N1CCN(C(=O)CSC2=NNC(=O)[N-]2)[C@@H](C)C1	REAL250005021411	0	36	-1.0	-47.56	300.54	0.48	-47.08
CC(=O)N1CCN(C(=O)CSC2=NNC(=O)[N-]2)C[C@@H]1C	REAL250005021412	0	36	-1.0	-47.09	299.79	0.44	-46.65
CC(=O)NC[C@@H]1CCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005021413	0	36	-1.0	-54.01	315.71	-0.69	-54.70
CC(=O)N1CCC[C@H]1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021414	0	36	-1.0	-51.82	313.49	-0.76	-52.58
CC(=O)N1CCN(C(=O)CSC2=NNC(=O)[N-]2)[C@H](C)C1	REAL250005021415	0	36	-1.0	-47.75	304.93	0.79	-46.96
CC(=O)N1CCN(C(=O)CSC2=NNC(=O)[N-]2)C[C@H]1C	REAL250005021416	0	36	-1.0	-47.69	304.96	0.79	-46.90
CC(=O)N1CCN(C(=O)CSC2=NNC(=O)[N-]2)C(C)C1	REAL250005021417	0	36	-1.0	-47.34	299.79	0.44	-46.90
CC(=O)N1CCN(C(=O)CSC2=NNC(=O)[N-]2)CC1C	REAL250005021418	0	36	-1.0	-47.60	303.79	0.75	-46.85
CC(=O)N[C@H](C)C1CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021419	0	36	-1.0	-49.73	322.45	-0.90	-50.63
CC(=O)N1CC([C@@H](C)NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021420	0	36	-1.0	-49.46	322.74	-0.93	-50.39
CC(=O)N[C@H]1CCN(C(=O)CSC2=NNC(=O)[N-]2)[C@@H]1C	REAL250005021421	0	36	-1.0	-47.15	315.15	-0.71	-47.86
CC(=O)N1CC[C@H](NC(=O)CSC2=NNC(=O)[N-]2)[C@H]1C	REAL250005021422	0	36	-1.0	-47.73	315.17	-0.70	-48.43
CC(=O)NC[C@H]1CCCN1C(=O)CSC1=NNC(=O)[N-]1	REAL250005021423	0	36	-1.0	-53.34	315.46	-0.67	-54.01
CC(=O)N1CCC[C@@H]1CNC(=O)CSC1=NNC(=O)[N-]1	REAL250005021424	0	36	-1.0	-52.37	315.73	-0.71	-53.08
CCC(=O)NC1(C)CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021425	0	36	-1.0	-46.75	319.05	-0.89	-47.64
CC(=O)NC1(C)CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021426	0	33	-1.0	-46.82	298.40	-1.79	-48.61
CCC(=O)N1CC(C)(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021427	0	36	-1.0	-46.25	318.71	-0.98	-47.23
CC(=O)N1CC(C)(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021428	0	33	-1.0	-46.57	297.50	-1.78	-48.35
C=CC(=O)N1CC(C)(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021429	0	34	-1.0	-46.73	310.42	-1.27	-48.00
CC(=O)N[C@@H](C)C1CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021430	0	36	-1.0	-50.02	322.88	-0.82	-50.84
CC(=O)N1CC([C@H](C)NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021431	0	36	-1.0	-51.67	322.68	-0.77	-52.44
CC(=O)N[C@H]1CN(C(=O)CSC2=NNC(=O)[N-]2)C[C@H]1C	REAL250005021432	0	36	-1.0	-48.29	314.90	-0.38	-48.67
CC(=O)N1C[C@@H](C)[C@@H](NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021433	0	36	-1.0	-46.68	312.84	-0.55	-47.23
CC(=O)N[C@H]1CN(C(=O)CSC2=NNC(=O)[N-]2)C[C@H]1C	REAL250005021434	0	36	-1.0	-48.29	314.90	-0.38	-48.67
CC(=O)N1C[C@@H](C)[C@@H](NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021435	0	36	-1.0	-46.68	312.84	-0.55	-47.23
CC(=O)N[C@@H]1CN(C(=O)CSC2=NNC(=O)[N-]2)C[C@@H]1C	REAL250005021436	0	36	-1.0	-48.62	315.34	-0.46	-49.08
CC(=O)N1C[C@H](C)[C@H](NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021437	0	36	-1.0	-46.54	313.69	-0.55	-47.09
CC(=O)N1CC2(C1)CN(C(=O)CSC1=NNC(=O)[N-]1)C2	REAL250005021438	0	34	-1.0	-49.62	310.57	-0.23	-49.85
CC(=O)N1CC2(C1)CN(C(=O)CSC1=NNC(=O)[N-]1)C2	REAL250005021439	0	34	-1.0	-49.62	310.57	-0.23	-49.85
CC(=O)N(C)CC1CN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021440	0	36	-1.0	-50.32	319.57	0.48	-49.84
CC(=O)N1CC(CN(C)C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021441	0	36	-1.0	-47.63	319.33	0.59	-47.04
CC(=O)NC1CC(C)N(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021442	0	36	-1.0	-51.41	315.63	-0.71	-52.12
CC(=O)N1CC(NC(=O)CSC2=NNC(=O)[N-]2)CC1C	REAL250005021443	0	36	-1.0	-47.41	315.31	-0.72	-48.13
CC(=O)NC1C=CCN(C(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021444	0	34	-1.0	-45.01	303.89	-0.72	-45.73
CC(=O)N1CC=CC(NC(=O)CSC2=NNC(=O)[N-]2)C1	REAL250005021445	0	34	-1.0	-51.90	303.83	-0.70	-52.60
CC(=O)N[C@@H]1[C@H]2C[C@@H]1N(C(=O)CSC1=NNC(=O)[N-]1)C2	REAL250005021446	0	34	-1.0	-49.52	303.89	-0.66	-50.18
CC(=O)N1C[C@@H]2C[C@H]1[C@@H]2NC(=O)CSC1=NNC(=O)[N-]1	REAL250005021447	0	34	-1.0	-52.62	302.60	-0.76	-53.38
CC(=O)N[C@@H]1[C@H]2CCN(C(=O)CSC3=NNC(=O)[N-]3)[C@H]21	REAL250005021448	0	34	-1.0	-51.11	305.86	-0.69	-51.80
CC(=O)N1CC[C@@H]2[C@@H](NC(=O)CSC3=NNC(=O)[N-]3)[C@@H]21	REAL250005021449	0	34	-1.0	-51.39	304.43	-0.75	-52.14